# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba4a9562-ccf9-4e4a-928c-f6625726bad4/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 CsBa2Br5 / P2_1/c (14) / materials id 541722](https://mdr.nims.go.jp/datasets/d354a231-530f-4829-9fc0-33e8a7c64bfa) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.911660070000000, 0.000000000000000, 0.013292800000000 ] # a - [ 0.000000000000000, 8.614130860000000, 0.000000000000000 ] # b - [ -0.042905520000000, 0.000000000000000, 13.753384369999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.499933860000000, 0.028844880000000, 0.176850640000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500066140000000, 0.528844880000000, 0.323149360000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.500066140000000, 0.971155120000000, 0.823149360000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.499933860000000, 0.471155120000000, 0.676850640000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.748624200000000, 0.571029650000000, 0.007938970000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.251375800000000, 0.071029650000000, 0.492061030000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.251375800000000, 0.428970350000000, 0.992061030000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.748624200000000, 0.928970350000000, 0.507938970000000 ] mass: 137.327000 - symbol: Cs # 9 coordinates: [ 0.989330860000000, 0.056971080000000, 0.166155720000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.010669140000000, 0.556971080000000, 0.333844280000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.010669140000000, 0.943028920000000, 0.833844280000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.989330860000000, 0.443028920000000, 0.666155720000000 ] mass: 132.905452 - symbol: Br # 13 coordinates: [ 0.715909840000000, 0.953012900000000, 0.002130730000000 ] mass: 79.904000 - symbol: Br # 14 coordinates: [ 0.284090160000000, 0.453012900000000, 0.497869270000000 ] mass: 79.904000 - symbol: Br # 15 coordinates: [ 0.284090160000000, 0.046987100000000, 0.997869270000000 ] mass: 79.904000 - symbol: Br # 16 coordinates: [ 0.715909840000000, 0.546987100000000, 0.502130730000000 ] mass: 79.904000 - symbol: Br # 17 coordinates: [ 0.273209930000000, 0.307934390000000, 0.219501940000000 ] mass: 79.904000 - symbol: Br # 18 coordinates: [ 0.726790070000000, 0.807934390000000, 0.280498060000000 ] mass: 79.904000 - symbol: Br # 19 coordinates: [ 0.726790070000000, 0.692065610000000, 0.780498060000000 ] mass: 79.904000 - symbol: Br # 20 coordinates: [ 0.273209930000000, 0.192065610000000, 0.719501940000000 ] mass: 79.904000 - symbol: Br # 21 coordinates: [ 0.540307450000000, 0.164237610000000, 0.401133130000000 ] mass: 79.904000 - symbol: Br # 22 coordinates: [ 0.459692550000000, 0.664237610000000, 0.098866870000000 ] mass: 79.904000 - symbol: Br # 23 coordinates: [ 0.459692550000000, 0.835762390000000, 0.598866870000000 ] mass: 79.904000 - symbol: Br # 24 coordinates: [ 0.540307450000000, 0.335762390000000, 0.901133130000000 ] mass: 79.904000 - symbol: Br # 25 coordinates: [ 0.711792630000000, 0.333459930000000, 0.186774900000000 ] mass: 79.904000 - symbol: Br # 26 coordinates: [ 0.288207370000000, 0.833459930000000, 0.313225100000000 ] mass: 79.904000 - symbol: Br # 27 coordinates: [ 0.288207370000000, 0.666540070000000, 0.813225100000000 ] mass: 79.904000 - symbol: Br # 28 coordinates: [ 0.711792630000000, 0.166540070000000, 0.686774900000000 ] mass: 79.904000 - symbol: Br # 29 coordinates: [ 0.961087890000000, 0.176914210000000, 0.419316140000000 ] mass: 79.904000 - symbol: Br # 30 coordinates: [ 0.038912110000000, 0.676914210000000, 0.080683860000000 ] mass: 79.904000 - symbol: Br # 31 coordinates: [ 0.038912110000000, 0.823085790000000, 0.580683860000000 ] mass: 79.904000 - symbol: Br # 32 coordinates: [ 0.961087890000000, 0.323085790000000, 0.919316140000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.100890850687846, 0.000000000000000, 0.000314742487780 ] # a* - [ 0.000000000000000, 0.116088322345268, 0.000000000000000 ] # b* - [ -0.000097512136936, 0.000000000000000, 0.072709072130081 ] # c*unit_cell: lattice: - [ 9.911660070000000, 0.000000000000000, 0.013292800000000 ] # a - [ 0.000000000000000, 8.614130860000000, 0.000000000000000 ] # b - [ -0.042905520000000, 0.000000000000000, 13.753384369999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.499933860000000, 0.028844880000000, 0.176850640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500066140000000, 0.528844880000000, 0.323149360000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500066140000000, 0.971155120000000, 0.823149360000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.499933860000000, 0.471155120000000, 0.676850640000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.748624200000000, 0.571029650000000, 0.007938970000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.251375800000000, 0.071029650000000, 0.492061030000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.251375800000000, 0.428970350000000, 0.992061030000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.748624200000000, 0.928970350000000, 0.507938970000000 ] mass: 137.327000 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.989330860000000, 0.056971080000000, 0.166155720000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.010669140000000, 0.556971080000000, 0.333844280000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.010669140000000, 0.943028920000000, 0.833844280000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.989330860000000, 0.443028920000000, 0.666155720000000 ] mass: 132.905452 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.715909840000000, 0.953012900000000, 0.002130730000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.284090160000000, 0.453012900000000, 0.497869270000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.284090160000000, 0.046987100000000, 0.997869270000000 ] mass: 79.904000 reduced_to: 15 - symbol: Br # 16 coordinates: [ 0.715909840000000, 0.546987100000000, 0.502130730000000 ] mass: 79.904000 reduced_to: 16 - symbol: Br # 17 coordinates: [ 0.273209930000000, 0.307934390000000, 0.219501940000000 ] mass: 79.904000 reduced_to: 17 - symbol: Br # 18 coordinates: [ 0.726790070000000, 0.807934390000000, 0.280498060000000 ] mass: 79.904000 reduced_to: 18 - symbol: Br # 19 coordinates: [ 0.726790070000000, 0.692065610000000, 0.780498060000000 ] mass: 79.904000 reduced_to: 19 - symbol: Br # 20 coordinates: [ 0.273209930000000, 0.192065610000000, 0.719501940000000 ] mass: 79.904000 reduced_to: 20 - symbol: Br # 21 coordinates: [ 0.540307450000000, 0.164237610000000, 0.401133130000000 ] mass: 79.904000 reduced_to: 21 - symbol: Br # 22 coordinates: [ 0.459692550000000, 0.664237610000000, 0.098866870000000 ] mass: 79.904000 reduced_to: 22 - symbol: Br # 23 coordinates: [ 0.459692550000000, 0.835762390000000, 0.598866870000000 ] mass: 79.904000 reduced_to: 23 - symbol: Br # 24 coordinates: [ 0.540307450000000, 0.335762390000000, 0.901133130000000 ] mass: 79.904000 reduced_to: 24 - symbol: Br # 25 coordinates: [ 0.711792630000000, 0.333459930000000, 0.186774900000000 ] mass: 79.904000 reduced_to: 25 - symbol: Br # 26 coordinates: [ 0.288207370000000, 0.833459930000000, 0.313225100000000 ] mass: 79.904000 reduced_to: 26 - symbol: Br # 27 coordinates: [ 0.288207370000000, 0.666540070000000, 0.813225100000000 ] mass: 79.904000 reduced_to: 27 - symbol: Br # 28 coordinates: [ 0.711792630000000, 0.166540070000000, 0.686774900000000 ] mass: 79.904000 reduced_to: 28 - symbol: Br # 29 coordinates: [ 0.961087890000000, 0.176914210000000, 0.419316140000000 ] mass: 79.904000 reduced_to: 29 - symbol: Br # 30 coordinates: [ 0.038912110000000, 0.676914210000000, 0.080683860000000 ] mass: 79.904000 reduced_to: 30 - symbol: Br # 31 coordinates: [ 0.038912110000000, 0.823085790000000, 0.580683860000000 ] mass: 79.904000 reduced_to: 31 - symbol: Br # 32 coordinates: [ 0.961087890000000, 0.323085790000000, 0.919316140000000 ] mass: 79.904000 reduced_to: 32supercell: lattice: - [ 19.823320140000000, 0.000000000000000, 0.026585600000000 ] # a - [ 0.000000000000000, 17.228261719999999, 0.000000000000000 ] # b - [ -0.042905520000000, 0.000000000000000, 13.753384369999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.249966930000000, 0.014422440000000, 0.176850640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.749966930000000, 0.014422440000000, 0.176850640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.249966930000000, 0.514422440000000, 0.176850640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.749966930000000, 0.514422440000000, 0.176850640000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250033070000000, 0.264422440000000, 0.323149360000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750033070000000, 0.264422440000000, 0.323149360000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250033070000000, 0.764422440000000, 0.323149360000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750033070000000, 0.764422440000000, 0.323149360000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250033070000000, 0.485577560000000, 0.823149360000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750033070000000, 0.485577560000000, 0.823149360000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250033070000000, 0.985577560000000, 0.823149360000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750033070000000, 0.985577560000000, 0.823149360000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.249966930000000, 0.235577560000000, 0.676850640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.749966930000000, 0.235577560000000, 0.676850640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.249966930000000, 0.735577560000000, 0.676850640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.749966930000000, 0.735577560000000, 0.676850640000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.374312100000000, 0.285514825000000, 0.007938970000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.874312100000000, 0.285514825000000, 0.007938970000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 19 coordinates: [ 0.374312100000000, 0.785514825000000, 0.007938970000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 20 coordinates: [ 0.874312100000000, 0.785514825000000, 0.007938970000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 21 coordinates: [ 0.125687900000000, 0.035514825000000, 0.492061030000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.625687900000000, 0.035514825000000, 0.492061030000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 23 coordinates: [ 0.125687900000000, 0.535514825000000, 0.492061030000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 24 coordinates: [ 0.625687900000000, 0.535514825000000, 0.492061030000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 25 coordinates: [ 0.125687900000000, 0.214485175000000, 0.992061030000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.625687900000000, 0.214485175000000, 0.992061030000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 27 coordinates: [ 0.125687900000000, 0.714485175000000, 0.992061030000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.625687900000000, 0.714485175000000, 0.992061030000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 29 coordinates: [ 0.374312100000000, 0.464485175000000, 0.507938970000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 30 coordinates: [ 0.874312100000000, 0.464485175000000, 0.507938970000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 31 coordinates: [ 0.374312100000000, 0.964485175000000, 0.507938970000000 ] mass: 137.327000 reduced_to: 29 - symbol: Ba # 32 coordinates: [ 0.874312100000000, 0.964485175000000, 0.507938970000000 ] mass: 137.327000 reduced_to: 29 - symbol: Cs # 33 coordinates: [ 0.494665430000000, 0.028485540000000, 0.166155720000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.994665430000000, 0.028485540000000, 0.166155720000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.494665430000000, 0.528485540000000, 0.166155720000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 36 coordinates: [ 0.994665430000000, 0.528485540000000, 0.166155720000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 37 coordinates: [ 0.005334570000000, 0.278485540000000, 0.333844280000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.505334570000000, 0.278485540000000, 0.333844280000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.005334570000000, 0.778485540000000, 0.333844280000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 40 coordinates: [ 0.505334570000000, 0.778485540000000, 0.333844280000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 41 coordinates: [ 0.005334570000000, 0.471514460000000, 0.833844280000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.505334570000000, 0.471514460000000, 0.833844280000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.005334570000000, 0.971514460000000, 0.833844280000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 44 coordinates: [ 0.505334570000000, 0.971514460000000, 0.833844280000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 45 coordinates: [ 0.494665430000000, 0.221514460000000, 0.666155720000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 46 coordinates: [ 0.994665430000000, 0.221514460000000, 0.666155720000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 47 coordinates: [ 0.494665430000000, 0.721514460000000, 0.666155720000000 ] mass: 132.905452 reduced_to: 45 - symbol: Cs # 48 coordinates: [ 0.994665430000000, 0.721514460000000, 0.666155720000000 ] mass: 132.905452 reduced_to: 45 - symbol: Br # 49 coordinates: [ 0.357954920000000, 0.476506450000000, 0.002130730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.857954920000000, 0.476506450000000, 0.002130730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.357954920000000, 0.976506450000000, 0.002130730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.857954920000000, 0.976506450000000, 0.002130730000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.142045080000000, 0.226506450000000, 0.497869270000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.642045080000000, 0.226506450000000, 0.497869270000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.142045080000000, 0.726506450000000, 0.497869270000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.642045080000000, 0.726506450000000, 0.497869270000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.142045080000000, 0.023493550000000, 0.997869270000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 58 coordinates: [ 0.642045080000000, 0.023493550000000, 0.997869270000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 59 coordinates: [ 0.142045080000000, 0.523493550000000, 0.997869270000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 60 coordinates: [ 0.642045080000000, 0.523493550000000, 0.997869270000000 ] mass: 79.904000 reduced_to: 57 - symbol: Br # 61 coordinates: [ 0.357954920000000, 0.273493550000000, 0.502130730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 62 coordinates: [ 0.857954920000000, 0.273493550000000, 0.502130730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 63 coordinates: [ 0.357954920000000, 0.773493550000000, 0.502130730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 64 coordinates: [ 0.857954920000000, 0.773493550000000, 0.502130730000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 65 coordinates: [ 0.136604965000000, 0.153967195000000, 0.219501940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 66 coordinates: [ 0.636604965000000, 0.153967195000000, 0.219501940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 67 coordinates: [ 0.136604965000000, 0.653967195000000, 0.219501940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 68 coordinates: [ 0.636604965000000, 0.653967195000000, 0.219501940000000 ] mass: 79.904000 reduced_to: 65 - symbol: Br # 69 coordinates: [ 0.363395035000000, 0.403967195000000, 0.280498060000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 70 coordinates: [ 0.863395035000000, 0.403967195000000, 0.280498060000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 71 coordinates: [ 0.363395035000000, 0.903967195000000, 0.280498060000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 72 coordinates: [ 0.863395035000000, 0.903967195000000, 0.280498060000000 ] mass: 79.904000 reduced_to: 69 - symbol: Br # 73 coordinates: [ 0.363395035000000, 0.346032805000000, 0.780498060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 74 coordinates: [ 0.863395035000000, 0.346032805000000, 0.780498060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 75 coordinates: [ 0.363395035000000, 0.846032805000000, 0.780498060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 76 coordinates: [ 0.863395035000000, 0.846032805000000, 0.780498060000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 77 coordinates: [ 0.136604965000000, 0.096032805000000, 0.719501940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 78 coordinates: [ 0.636604965000000, 0.096032805000000, 0.719501940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 79 coordinates: [ 0.136604965000000, 0.596032805000000, 0.719501940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 80 coordinates: [ 0.636604965000000, 0.596032805000000, 0.719501940000000 ] mass: 79.904000 reduced_to: 77 - symbol: Br # 81 coordinates: [ 0.270153725000000, 0.082118805000000, 0.401133130000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 82 coordinates: [ 0.770153725000000, 0.082118805000000, 0.401133130000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 83 coordinates: [ 0.270153725000000, 0.582118805000000, 0.401133130000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 84 coordinates: [ 0.770153725000000, 0.582118805000000, 0.401133130000000 ] mass: 79.904000 reduced_to: 81 - symbol: Br # 85 coordinates: [ 0.229846275000000, 0.332118805000000, 0.098866870000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 86 coordinates: [ 0.729846275000000, 0.332118805000000, 0.098866870000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 87 coordinates: [ 0.229846275000000, 0.832118805000000, 0.098866870000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 88 coordinates: [ 0.729846275000000, 0.832118805000000, 0.098866870000000 ] mass: 79.904000 reduced_to: 85 - symbol: Br # 89 coordinates: [ 0.229846275000000, 0.417881195000000, 0.598866870000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 90 coordinates: [ 0.729846275000000, 0.417881195000000, 0.598866870000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 91 coordinates: [ 0.229846275000000, 0.917881195000000, 0.598866870000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 92 coordinates: [ 0.729846275000000, 0.917881195000000, 0.598866870000000 ] mass: 79.904000 reduced_to: 89 - symbol: Br # 93 coordinates: [ 0.270153725000000, 0.167881195000000, 0.901133130000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 94 coordinates: [ 0.770153725000000, 0.167881195000000, 0.901133130000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 95 coordinates: [ 0.270153725000000, 0.667881195000000, 0.901133130000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 96 coordinates: [ 0.770153725000000, 0.667881195000000, 0.901133130000000 ] mass: 79.904000 reduced_to: 93 - symbol: Br # 97 coordinates: [ 0.355896315000000, 0.166729965000000, 0.186774900000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 98 coordinates: [ 0.855896315000000, 0.166729965000000, 0.186774900000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 99 coordinates: [ 0.355896315000000, 0.666729965000000, 0.186774900000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 100 coordinates: [ 0.855896315000000, 0.666729965000000, 0.186774900000000 ] mass: 79.904000 reduced_to: 97 - symbol: Br # 101 coordinates: [ 0.144103685000000, 0.416729965000000, 0.313225100000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 102 coordinates: [ 0.644103685000000, 0.416729965000000, 0.313225100000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 103 coordinates: [ 0.144103685000000, 0.916729965000000, 0.313225100000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 104 coordinates: [ 0.644103685000000, 0.916729965000000, 0.313225100000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 105 coordinates: [ 0.144103685000000, 0.333270035000000, 0.813225100000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 106 coordinates: [ 0.644103685000000, 0.333270035000000, 0.813225100000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 107 coordinates: [ 0.144103685000000, 0.833270035000000, 0.813225100000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 108 coordinates: [ 0.644103685000000, 0.833270035000000, 0.813225100000000 ] mass: 79.904000 reduced_to: 105 - symbol: Br # 109 coordinates: [ 0.355896315000000, 0.083270035000000, 0.686774900000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 110 coordinates: [ 0.855896315000000, 0.083270035000000, 0.686774900000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 111 coordinates: [ 0.355896315000000, 0.583270035000000, 0.686774900000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 112 coordinates: [ 0.855896315000000, 0.583270035000000, 0.686774900000000 ] mass: 79.904000 reduced_to: 109 - symbol: Br # 113 coordinates: [ 0.480543945000000, 0.088457105000000, 0.419316140000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.980543945000000, 0.088457105000000, 0.419316140000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.480543945000000, 0.588457105000000, 0.419316140000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.980543945000000, 0.588457105000000, 0.419316140000000 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.019456055000000, 0.338457105000000, 0.080683860000000 ] mass: 79.904000 reduced_to: 117 - symbol: Br # 118 coordinates: [ 0.519456055000000, 0.338457105000000, 0.080683860000000 ] mass: 79.904000 reduced_to: 117 - symbol: Br # 119 coordinates: [ 0.019456055000000, 0.838457105000000, 0.080683860000000 ] mass: 79.904000 reduced_to: 117 - symbol: Br # 120 coordinates: [ 0.519456055000000, 0.838457105000000, 0.080683860000000 ] mass: 79.904000 reduced_to: 117 - symbol: Br # 121 coordinates: [ 0.019456055000000, 0.411542895000000, 0.580683860000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 122 coordinates: [ 0.519456055000000, 0.411542895000000, 0.580683860000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 123 coordinates: [ 0.019456055000000, 0.911542895000000, 0.580683860000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 124 coordinates: [ 0.519456055000000, 0.911542895000000, 0.580683860000000 ] mass: 79.904000 reduced_to: 121 - symbol: Br # 125 coordinates: [ 0.480543945000000, 0.161542895000000, 0.919316140000000 ] mass: 79.904000 reduced_to: 125 - symbol: Br # 126 coordinates: [ 0.980543945000000, 0.161542895000000, 0.919316140000000 ] mass: 79.904000 reduced_to: 125 - symbol: Br # 127 coordinates: [ 0.480543945000000, 0.661542895000000, 0.919316140000000 ] mass: 79.904000 reduced_to: 125 - symbol: Br # 128 coordinates: [ 0.980543945000000, 0.661542895000000, 0.919316140000000 ] mass: 79.904000 reduced_to: 125displacements:- atom: 1 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ -0.0382126300000000, 0.0036329400000000, -0.0006457600000000 ] - [ 0.0009869500000000, -0.0002807000000000, 0.0001400700000000 ] - [ -0.0006332100000000, -0.0003310000000000, 0.0001375900000000 ] - [ 0.0004764500000000, -0.0002855100000000, 0.0001473200000000 ] - [ -0.0037050600000000, -0.0003081700000000, -0.0001205700000000 ] - [ 0.0005941700000000, -0.0002352200000000, -0.0001704200000000 ] - [ -0.0037079000000000, -0.0001759200000000, -0.0001553100000000 ] - [ 0.0005943800000000, -0.0002456600000000, -0.0001527000000000 ] - [ -0.0005467500000000, 0.0001911400000000, -0.0001685400000000 ] - [ 0.0003156100000000, 0.0002448600000000, -0.0001499600000000 ] - [ -0.0039804800000000, 0.0008330600000000, -0.0001682000000000 ] - [ 0.0006557400000000, 0.0002435600000000, -0.0001494900000000 ] - [ -0.0008517900000000, 0.0002807900000000, 0.0001551800000000 ] - [ 0.0005503700000000, 0.0002674500000000, 0.0001666900000000 ] - [ -0.0009958700000000, 0.0001914200000000, 0.0002244300000000 ] - [ 0.0005137300000000, 0.0002782100000000, 0.0001475500000000 ] - [ -0.0010825700000000, 0.0013188900000000, -0.0018726500000000 ] - [ 0.0001931200000000, -0.0004931700000000, -0.0002719100000000 ] - [ -0.0013917900000000, -0.0026923600000000, -0.0009025000000000 ] - [ 0.0002175100000000, 0.0000413900000000, -0.0001880500000000 ] - [ -0.0002418900000000, -0.0013749600000000, -0.0023110700000000 ] - [ 0.0014224500000000, -0.0002208600000000, 0.0004943000000000 ] - [ 0.0002763900000000, -0.0001552100000000, 0.0002633800000000 ] - [ 0.0008535600000000, -0.0002875900000000, 0.0003612900000000 ] - [ 0.0002472400000000, -0.0026817800000000, 0.0023858600000000 ] - [ 0.0013342200000000, 0.0004507300000000, 0.0002226600000000 ] - [ 0.0001412600000000, 0.0009166600000000, 0.0005614000000000 ] - [ 0.0012136800000000, -0.0000707500000000, 0.0001760900000000 ] - [ -0.0008405300000000, 0.0002936400000000, -0.0002090700000000 ] - [ -0.0002549000000000, 0.0001695700000000, -0.0003737300000000 ] - [ -0.0011307400000000, 0.0007776300000000, 0.0019611000000000 ] - [ 0.0002662800000000, 0.0003732200000000, -0.0004739300000000 ] - [ 0.0029592000000000, -0.0001147800000000, 0.0000902900000000 ] - [ 0.0024565400000000, -0.0003393700000000, 0.0002798700000000 ] - [ -0.0000090100000000, -0.0003367600000000, 0.0002088100000000 ] - [ -0.0000160600000000, -0.0003824000000000, 0.0001987300000000 ] - [ 0.0006207900000000, -0.0008878900000000, -0.0005675900000000 ] - [ 0.0004992000000000, 0.0000795600000000, 0.0000728500000000 ] - [ 0.0006753200000000, 0.0003557400000000, -0.0004000800000000 ] - [ 0.0007688900000000, -0.0009817000000000, 0.0000695600000000 ] - [ 0.0000829400000000, 0.0002652000000000, -0.0001560100000000 ] - [ 0.0000962500000000, 0.0003506300000000, -0.0002611600000000 ] - [ 0.0006911700000000, 0.0005819500000000, 0.0003461800000000 ] - [ 0.0007878300000000, 0.0002878500000000, -0.0007221900000000 ] - [ -0.0000130700000000, 0.0004894500000000, 0.0001930500000000 ] - [ 0.0000438100000000, 0.0001595400000000, 0.0002460700000000 ] - [ 0.0000732200000000, 0.0001711800000000, 0.0002528000000000 ] - [ 0.0000182300000000, 0.0004814600000000, 0.0001727200000000 ] - [ 0.0004805300000000, 0.0000028800000000, 0.0000290800000000 ] - [ 0.0000041900000000, 0.0002195900000000, 0.0000020800000000 ] - [ 0.0069511400000000, -0.0004262900000000, -0.0038283100000000 ] - [ -0.0003412000000000, 0.0001093200000000, -0.0000962000000000 ] - [ 0.0004448600000000, 0.0004002100000000, 0.0002805300000000 ] - [ -0.0005266400000000, 0.0000530700000000, -0.0000624100000000 ] - [ 0.0001478300000000, -0.0001860200000000, 0.0002106500000000 ] - [ -0.0004882000000000, 0.0001913400000000, -0.0000855800000000 ] - [ 0.0066947300000000, -0.0003637700000000, 0.0046468200000000 ] - [ -0.0007497700000000, -0.0001239100000000, 0.0001057400000000 ] - [ -0.0000111000000000, -0.0001926100000000, -0.0000298400000000 ] - [ -0.0003988600000000, -0.0000876900000000, -0.0000049900000000 ] - [ 0.0005374600000000, -0.0002417400000000, -0.0000440400000000 ] - [ -0.0000659000000000, -0.0001121200000000, 0.0000541300000000 ] - [ 0.0007279600000000, 0.0004233300000000, -0.0005747900000000 ] - [ -0.0000730900000000, -0.0002437400000000, 0.0000757500000000 ] - [ 0.0049775500000000, -0.0022163200000000, -0.0008118800000000 ] - [ -0.0006857500000000, -0.0000685800000000, -0.0002265800000000 ] - [ 0.0002306900000000, -0.0000959200000000, -0.0001109200000000 ] - [ -0.0004040500000000, 0.0001790700000000, -0.0001765700000000 ] - [ 0.0004388400000000, -0.0001876200000000, 0.0000387900000000 ] - [ -0.0001467700000000, 0.0001541300000000, 0.0001438500000000 ] - [ 0.0070875700000000, -0.0037667400000000, 0.0026466200000000 ] - [ -0.0004264800000000, -0.0000240700000000, 0.0001951500000000 ] - [ 0.0003924000000000, -0.0001587200000000, 0.0004117200000000 ] - [ -0.0000958200000000, -0.0000186900000000, 0.0000909000000000 ] - [ 0.0005491400000000, 0.0002935700000000, 0.0007520600000000 ] - [ -0.0001998300000000, -0.0001618600000000, 0.0000809700000000 ] - [ 0.0004321600000000, 0.0000382800000000, -0.0003159100000000 ] - [ -0.0004268700000000, -0.0001265500000000, -0.0001756900000000 ] - [ 0.0000715800000000, -0.0001131000000000, -0.0000919000000000 ] - [ -0.0002876700000000, -0.0000490900000000, -0.0001743700000000 ] - [ 0.0025727300000000, 0.0002685400000000, 0.0005815300000000 ] - [ -0.0003506600000000, 0.0002118900000000, -0.0003113800000000 ] - [ 0.0003011900000000, 0.0001434000000000, -0.0003146200000000 ] - [ -0.0001613800000000, 0.0002063500000000, -0.0003052100000000 ] - [ 0.0010320500000000, 0.0003936500000000, 0.0003624600000000 ] - [ -0.0003329600000000, 0.0001341600000000, 0.0002959500000000 ] - [ 0.0020606600000000, 0.0009453000000000, 0.0005059100000000 ] - [ -0.0003799700000000, 0.0001392100000000, 0.0003072100000000 ] - [ 0.0002255700000000, -0.0001732400000000, 0.0002970500000000 ] - [ -0.0002017400000000, -0.0001499600000000, 0.0003008400000000 ] - [ 0.0007286400000000, -0.0002457500000000, 0.0005040100000000 ] - [ -0.0003577900000000, -0.0001296000000000, 0.0002829600000000 ] - [ 0.0012239900000000, -0.0000767700000000, -0.0001690600000000 ] - [ -0.0003147100000000, -0.0002253600000000, -0.0003157000000000 ] - [ 0.0004548400000000, -0.0001140800000000, -0.0003202400000000 ] - [ -0.0002484500000000, -0.0002294700000000, -0.0003213300000000 ] - [ 0.0044750900000000, 0.0018947300000000, -0.0000743500000000 ] - [ -0.0005857600000000, 0.0001372900000000, -0.0000759200000000 ] - [ 0.0005005800000000, 0.0004133700000000, -0.0002240600000000 ] - [ -0.0003209300000000, -0.0000809300000000, -0.0000990700000000 ] - [ 0.0003638400000000, 0.0001645400000000, 0.0001476100000000 ] - [ -0.0001646800000000, -0.0000232100000000, 0.0001676400000000 ] - [ 0.0060435000000000, 0.0025700700000000, -0.0028091300000000 ] - [ -0.0004626100000000, 0.0000774900000000, 0.0001411100000000 ] - [ 0.0004143500000000, 0.0003140300000000, -0.0001874600000000 ] - [ -0.0001624500000000, -0.0000810800000000, 0.0002215100000000 ] - [ 0.0004683700000000, -0.0003733000000000, -0.0001717200000000 ] - [ -0.0002413500000000, 0.0000260700000000, 0.0002239000000000 ] - [ 0.0004343100000000, -0.0002777300000000, -0.0003278100000000 ] - [ -0.0003824700000000, 0.0000345700000000, -0.0000946900000000 ] - [ 0.0001293700000000, 0.0000555800000000, -0.0002155700000000 ] - [ -0.0002085600000000, -0.0000103000000000, -0.0001126800000000 ] - [ -0.0005057700000000, -0.0005252400000000, -0.0010227800000000 ] - [ -0.0004965900000000, -0.0002682100000000, 0.0001061900000000 ] - [ -0.0000391300000000, -0.0001355900000000, -0.0004890100000000 ] - [ -0.0000535600000000, -0.0004426500000000, -0.0003463500000000 ] - [ -0.0003862000000000, 0.0001362300000000, 0.0003132600000000 ] - [ -0.0002267800000000, -0.0005243800000000, 0.0005020900000000 ] - [ -0.0004134800000000, -0.0009751200000000, 0.0001068900000000 ] - [ -0.0005936900000000, 0.0003624600000000, 0.0007217200000000 ] - [ -0.0000143600000000, 0.0003883500000000, 0.0004434700000000 ] - [ -0.0000275200000000, 0.0002359200000000, 0.0003958800000000 ] - [ -0.0002524900000000, 0.0002093900000000, 0.0006096400000000 ] - [ -0.0002545300000000, 0.0003450700000000, 0.0002776200000000 ] - [ -0.0003866900000000, -0.0000357300000000, -0.0000657600000000 ] - [ -0.0005580700000000, 0.0006817500000000, -0.0006758700000000 ] - [ -0.0001571900000000, 0.0005075800000000, -0.0003061700000000 ] - [ -0.0000395000000000, 0.0001550800000000, -0.0005003600000000 ]- atom: 1 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ 0.0382953000000000, -0.0041367700000000, 0.0010437300000000 ] - [ -0.0009020200000000, -0.0002400000000000, 0.0001631800000000 ] - [ 0.0007209600000000, -0.0001894700000000, 0.0001701000000000 ] - [ -0.0003884000000000, -0.0002363000000000, 0.0001602600000000 ] - [ 0.0036181700000000, -0.0002252500000000, -0.0001832000000000 ] - [ -0.0006841300000000, -0.0002854600000000, -0.0001358000000000 ] - [ 0.0036153000000000, -0.0003414200000000, -0.0001613600000000 ] - [ -0.0006842600000000, -0.0002769000000000, -0.0001537700000000 ] - [ 0.0004573600000000, 0.0003306700000000, -0.0001379600000000 ] - [ -0.0004053900000000, 0.0002760800000000, -0.0001567800000000 ] - [ 0.0038994500000000, -0.0003123700000000, -0.0001347700000000 ] - [ -0.0007611400000000, 0.0002780600000000, -0.0001568800000000 ] - [ 0.0009415000000000, 0.0002364000000000, 0.0001499600000000 ] - [ -0.0004650800000000, 0.0002508400000000, 0.0001415500000000 ] - [ 0.0010855900000000, 0.0003321900000000, 0.0000857900000000 ] - [ -0.0004280400000000, 0.0002450400000000, 0.0001629000000000 ] - [ -0.0000164000000000, -0.0017921200000000, 0.0012257100000000 ] - [ -0.0012984000000000, 0.0000223100000000, -0.0003730500000000 ] - [ 0.0002862000000000, 0.0022285200000000, 0.0002482500000000 ] - [ -0.0013240100000000, -0.0005139000000000, -0.0004570100000000 ] - [ 0.0013549600000000, 0.0009064900000000, 0.0029635600000000 ] - [ -0.0003226100000000, -0.0002533900000000, 0.0001588700000000 ] - [ 0.0008275900000000, -0.0003158900000000, 0.0003809300000000 ] - [ 0.0002499600000000, -0.0001838100000000, 0.0002831300000000 ] - [ 0.0008586200000000, 0.0031568000000000, -0.0017453000000000 ] - [ -0.0002381200000000, 0.0000141900000000, 0.0004180500000000 ] - [ 0.0009718200000000, -0.0004429600000000, 0.0000864400000000 ] - [ -0.0001101700000000, 0.0005461400000000, 0.0004643800000000 ] - [ -0.0002653200000000, 0.0001762300000000, -0.0004351800000000 ] - [ -0.0008499900000000, 0.0003013500000000, -0.0002705400000000 ] - [ 0.0000248800000000, -0.0003007500000000, -0.0025945100000000 ] - [ -0.0013711800000000, 0.0000973400000000, -0.0001690300000000 ] - [ -0.0030513000000000, -0.0005526100000000, 0.0003111500000000 ] - [ -0.0025973900000000, -0.0003237500000000, 0.0001384600000000 ] - [ -0.0001121100000000, -0.0003303400000000, 0.0002086500000000 ] - [ -0.0001033900000000, -0.0002834000000000, 0.0002192400000000 ] - [ -0.0005016600000000, 0.0002220000000000, 0.0001505300000000 ] - [ -0.0003807700000000, -0.0007458400000000, -0.0004899600000000 ] - [ -0.0005560600000000, -0.0010235800000000, -0.0000157100000000 ] - [ -0.0006489100000000, 0.0003141900000000, -0.0004844400000000 ] - [ 0.0000355800000000, 0.0004002800000000, -0.0002619100000000 ] - [ 0.0000221800000000, 0.0003143100000000, -0.0001551300000000 ] - [ -0.0005737100000000, 0.0000811600000000, -0.0007672300000000 ] - [ -0.0005710400000000, 0.0003815100000000, 0.0002791900000000 ] - [ -0.0001081800000000, 0.0001697100000000, 0.0002295900000000 ] - [ -0.0001634700000000, 0.0005065900000000, 0.0001719200000000 ] - [ -0.0001942100000000, 0.0005049100000000, 0.0001675300000000 ] - [ -0.0001378700000000, 0.0001849300000000, 0.0002455700000000 ] - [ -0.0000547300000000, 0.0002858600000000, 0.0000059900000000 ] - [ 0.0004212200000000, 0.0000689900000000, 0.0000329200000000 ] - [ -0.0063918100000000, 0.0006621000000000, 0.0036821400000000 ] - [ 0.0007679000000000, 0.0001799900000000, 0.0001319600000000 ] - [ -0.0008744400000000, -0.0001107700000000, -0.0003159300000000 ] - [ 0.0000990300000000, 0.0002353700000000, 0.0000274200000000 ] - [ -0.0005747600000000, 0.0004750100000000, -0.0002450800000000 ] - [ 0.0000611100000000, 0.0000976600000000, 0.0000514100000000 ] - [ -0.0072705400000000, 0.0000945100000000, -0.0048992900000000 ] - [ 0.0003405600000000, -0.0001594300000000, -0.0001240200000000 ] - [ -0.0004162200000000, -0.0000970600000000, -0.0000046700000000 ] - [ -0.0000283500000000, -0.0002008500000000, -0.0000295600000000 ] - [ -0.0001103400000000, -0.0000454900000000, 0.0000790800000000 ] - [ 0.0004909100000000, -0.0001771600000000, -0.0000193300000000 ] - [ -0.0003023600000000, -0.0007110000000000, 0.0006095300000000 ] - [ 0.0004982800000000, -0.0000449300000000, -0.0000409300000000 ] - [ -0.0053559800000000, 0.0025411800000000, 0.0005369600000000 ] - [ 0.0004463400000000, 0.0002290200000000, -0.0000844600000000 ] - [ -0.0004693700000000, 0.0002567600000000, -0.0001991100000000 ] - [ 0.0001667000000000, -0.0000169700000000, -0.0001353900000000 ] - [ -0.0002028800000000, 0.0003495000000000, 0.0002732100000000 ] - [ 0.0003823500000000, 0.0000073400000000, 0.0001679300000000 ] - [ -0.0066803900000000, 0.0037526100000000, -0.0022062700000000 ] - [ 0.0006631600000000, 0.0001860700000000, 0.0001161500000000 ] - [ -0.0001556100000000, -0.0000030900000000, -0.0000996000000000 ] - [ 0.0003317800000000, -0.0001434600000000, 0.0002215800000000 ] - [ -0.0003328800000000, -0.0004677100000000, -0.0004445700000000 ] - [ 0.0004360000000000, 0.0000002500000000, 0.0002314500000000 ] - [ -0.0006700200000000, -0.0002006600000000, 0.0000054700000000 ] - [ 0.0002047800000000, -0.0000238300000000, -0.0001437900000000 ] - [ -0.0003092400000000, -0.0000488200000000, -0.0002195900000000 ] - [ 0.0000496800000000, -0.0001122900000000, -0.0001366900000000 ] - [ -0.0025289200000000, 0.0000855200000000, -0.0011876800000000 ] - [ 0.0003979700000000, 0.0001426500000000, -0.0002962300000000 ] - [ -0.0002534300000000, 0.0002117500000000, -0.0002927800000000 ] - [ 0.0002088700000000, 0.0001488900000000, -0.0003023600000000 ] - [ -0.0010822400000000, -0.0000410900000000, 0.0002464900000000 ] - [ 0.0002839600000000, 0.0002203900000000, 0.0003123400000000 ] - [ -0.0021055400000000, -0.0005899500000000, 0.0001006500000000 ] - [ 0.0003303100000000, 0.0002159500000000, 0.0003006100000000 ] - [ -0.0002747200000000, -0.0001815500000000, 0.0003111300000000 ] - [ 0.0001523000000000, -0.0002050400000000, 0.0003073700000000 ] - [ -0.0007774500000000, -0.0001104300000000, 0.0001053100000000 ] - [ 0.0003078300000000, -0.0002249900000000, 0.0003255800000000 ] - [ -0.0011770600000000, -0.0002797600000000, -0.0004411000000000 ] - [ 0.0003626200000000, -0.0001302800000000, -0.0002919400000000 ] - [ -0.0004060300000000, -0.0002418700000000, -0.0002888400000000 ] - [ 0.0002960200000000, -0.0001257000000000, -0.0002856200000000 ] - [ -0.0044850600000000, -0.0017268800000000, -0.0002117300000000 ] - [ 0.0004801100000000, -0.0001144300000000, -0.0002135200000000 ] - [ -0.0006053800000000, -0.0003884000000000, -0.0000647800000000 ] - [ 0.0002142200000000, 0.0001057600000000, -0.0001902400000000 ] - [ -0.0002588200000000, -0.0001401200000000, 0.0001423100000000 ] - [ 0.0002699500000000, 0.0000477000000000, 0.0001224000000000 ] - [ -0.0060686800000000, -0.0026706800000000, 0.0032423800000000 ] - [ 0.0005666100000000, -0.0000521500000000, 0.0001480600000000 ] - [ -0.0003098500000000, -0.0003393500000000, 0.0004783700000000 ] - [ 0.0002672300000000, 0.0000564900000000, 0.0000682900000000 ] - [ -0.0003638700000000, 0.0003509500000000, 0.0004609700000000 ] - [ 0.0003650400000000, -0.0000663200000000, 0.0000637900000000 ] - [ -0.0005456400000000, 0.0002553500000000, 0.0000366200000000 ] - [ 0.0002758700000000, -0.0000595400000000, -0.0001944600000000 ] - [ -0.0002352100000000, -0.0000800600000000, -0.0000740300000000 ] - [ 0.0001015100000000, -0.0000144700000000, -0.0001765600000000 ] - [ 0.0004891500000000, -0.0000780600000000, 0.0001878400000000 ] - [ 0.0004809600000000, -0.0003335700000000, -0.0009397200000000 ] - [ 0.0000234100000000, -0.0004647700000000, -0.0003414600000000 ] - [ 0.0000371200000000, -0.0001581600000000, -0.0004846800000000 ] - [ 0.0004006300000000, -0.0007374100000000, 0.0005172600000000 ] - [ 0.0002422700000000, -0.0000757300000000, 0.0003296200000000 ] - [ 0.0004287400000000, 0.0003788800000000, 0.0007260700000000 ] - [ 0.0006075800000000, -0.0009633400000000, 0.0001172800000000 ] - [ 0.0000284500000000, 0.0002122300000000, 0.0003883000000000 ] - [ 0.0000424700000000, 0.0003643900000000, 0.0004357300000000 ] - [ 0.0002662000000000, 0.0003905200000000, 0.0002224200000000 ] - [ 0.0002709200000000, 0.0002480900000000, 0.0005235800000000 ] - [ 0.0003645200000000, 0.0006691100000000, -0.0007493200000000 ] - [ 0.0005418600000000, -0.0000821300000000, -0.0001533500000000 ] - [ 0.0001412900000000, 0.0000949400000000, -0.0005244000000000 ] - [ 0.0000213900000000, 0.0004460100000000, -0.0003299600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0039235600000000, -0.0371174600000000, -0.0017481200000000 ] - [ 0.0000209800000000, -0.0006292100000000, 0.0001577600000000 ] - [ -0.0000254900000000, 0.0016581800000000, 0.0002434000000000 ] - [ 0.0000185400000000, 0.0000718900000000, 0.0001366300000000 ] - [ -0.0001308500000000, 0.0040390800000000, 0.0029930900000000 ] - [ -0.0000615100000000, -0.0002462000000000, -0.0001125900000000 ] - [ 0.0000008300000000, 0.0040072600000000, -0.0033571400000000 ] - [ -0.0000708600000000, -0.0002451200000000, -0.0001885400000000 ] - [ -0.0001128500000000, 0.0013606600000000, -0.0001352700000000 ] - [ -0.0000612500000000, 0.0005193800000000, -0.0001627300000000 ] - [ 0.0005288000000000, -0.0015866800000000, 0.0005772400000000 ] - [ -0.0000637000000000, 0.0000010000000000, -0.0001420400000000 ] - [ 0.0000217300000000, 0.0004573600000000, 0.0001181600000000 ] - [ 0.0000324700000000, 0.0002386500000000, 0.0001808200000000 ] - [ 0.0001172600000000, 0.0004229100000000, 0.0001813600000000 ] - [ 0.0000271900000000, 0.0002872500000000, 0.0001557800000000 ] - [ 0.0003703900000000, 0.0017487900000000, -0.0023977900000000 ] - [ -0.0009296300000000, -0.0001483200000000, -0.0004281900000000 ] - [ -0.0032572000000000, 0.0009865600000000, 0.0014716400000000 ] - [ -0.0001137800000000, -0.0002837500000000, -0.0002334300000000 ] - [ -0.0003632300000000, -0.0029882000000000, 0.0001051700000000 ] - [ 0.0006022000000000, -0.0006115400000000, 0.0003490400000000 ] - [ 0.0006144100000000, 0.0007073700000000, 0.0003595500000000 ] - [ 0.0005211100000000, 0.0000832700000000, 0.0003202000000000 ] - [ -0.0012558600000000, 0.0013981700000000, -0.0024962700000000 ] - [ 0.0009322100000000, 0.0000694200000000, 0.0002258900000000 ] - [ 0.0026511200000000, 0.0021404400000000, 0.0017052100000000 ] - [ 0.0001848600000000, 0.0004666200000000, 0.0003973900000000 ] - [ -0.0005428200000000, 0.0011783600000000, -0.0001468100000000 ] - [ -0.0005795300000000, 0.0005586500000000, -0.0002987600000000 ] - [ -0.0000019900000000, -0.0021446400000000, -0.0015931200000000 ] - [ -0.0005067400000000, -0.0001601500000000, -0.0003047000000000 ] - [ 0.0001085200000000, -0.0018875200000000, 0.0001532300000000 ] - [ -0.0002670000000000, -0.0015245500000000, 0.0001756900000000 ] - [ -0.0001110400000000, 0.0001598300000000, 0.0002359200000000 ] - [ 0.0000288100000000, 0.0001044300000000, 0.0002341100000000 ] - [ -0.0006992200000000, 0.0001530100000000, 0.0001653500000000 ] - [ 0.0007796000000000, -0.0000288600000000, 0.0002033500000000 ] - [ 0.0007114900000000, 0.0000264700000000, -0.0003981600000000 ] - [ -0.0006418200000000, 0.0000707800000000, -0.0004419400000000 ] - [ 0.0000356200000000, 0.0006436000000000, -0.0002085200000000 ] - [ 0.0001214100000000, 0.0006298500000000, -0.0002322400000000 ] - [ 0.0000429000000000, -0.0000203500000000, -0.0002578400000000 ] - [ -0.0001742000000000, 0.0000403100000000, -0.0000596300000000 ] - [ 0.0001183100000000, 0.0002818200000000, 0.0002275000000000 ] - [ -0.0002433700000000, 0.0003149800000000, 0.0002499400000000 ] - [ -0.0002484000000000, 0.0004323300000000, 0.0001876100000000 ] - [ 0.0001120600000000, 0.0003914300000000, 0.0002139600000000 ] - [ 0.0002380900000000, -0.0005258300000000, 0.0000422200000000 ] - [ 0.0002601600000000, -0.0000138600000000, 0.0000259500000000 ] - [ -0.0010154900000000, 0.0022616100000000, 0.0010634200000000 ] - [ 0.0002052500000000, 0.0003262800000000, 0.0000412100000000 ] - [ 0.0001298100000000, 0.0002588700000000, -0.0007962900000000 ] - [ -0.0003087200000000, 0.0002062300000000, -0.0000746700000000 ] - [ -0.0004954500000000, -0.0002673800000000, 0.0004482400000000 ] - [ -0.0001074700000000, 0.0000745300000000, 0.0000401600000000 ] - [ -0.0007154600000000, 0.0017410700000000, 0.0005091600000000 ] - [ -0.0002141900000000, 0.0000287000000000, 0.0000029500000000 ] - [ -0.0001046300000000, -0.0008088800000000, -0.0000410400000000 ] - [ -0.0001898000000000, -0.0003173800000000, -0.0000158300000000 ] - [ -0.0001155200000000, -0.0004420200000000, -0.0004852800000000 ] - [ 0.0003235300000000, -0.0001810400000000, -0.0000408300000000 ] - [ 0.0004429400000000, -0.0002711700000000, 0.0007846700000000 ] - [ 0.0001220900000000, -0.0001061000000000, 0.0000531100000000 ] - [ -0.0028585300000000, 0.0047548400000000, 0.0009849800000000 ] - [ -0.0002488400000000, 0.0002345100000000, -0.0001446100000000 ] - [ -0.0005159300000000, -0.0009887300000000, 0.0000031800000000 ] - [ -0.0000005200000000, -0.0000766200000000, -0.0001620100000000 ] - [ -0.0000629100000000, -0.0008626000000000, 0.0000067600000000 ] - [ 0.0002316400000000, -0.0000957600000000, 0.0001559300000000 ] - [ -0.0040438700000000, 0.0055704100000000, -0.0017793200000000 ] - [ 0.0000407800000000, 0.0002666600000000, 0.0001551900000000 ] - [ 0.0000915800000000, -0.0004765000000000, 0.0004440700000000 ] - [ 0.0001760000000000, -0.0001721500000000, 0.0001777100000000 ] - [ 0.0001568700000000, 0.0001350000000000, -0.0001191400000000 ] - [ 0.0000654200000000, 0.0000186800000000, 0.0001335800000000 ] - [ -0.0000313800000000, 0.0003712300000000, -0.0000523700000000 ] - [ -0.0001387400000000, 0.0000560700000000, -0.0001569400000000 ] - [ -0.0001790700000000, -0.0004391900000000, -0.0002028300000000 ] - [ -0.0000870100000000, -0.0002067600000000, -0.0001697500000000 ] - [ 0.0002030900000000, 0.0036687200000000, 0.0015440700000000 ] - [ 0.0000229300000000, 0.0003127300000000, -0.0003228300000000 ] - [ 0.0001134400000000, -0.0006291800000000, -0.0001065000000000 ] - [ 0.0000344800000000, 0.0000487500000000, -0.0002863800000000 ] - [ 0.0000035000000000, -0.0010552000000000, 0.0005969400000000 ] - [ -0.0000408300000000, 0.0000852800000000, 0.0002813400000000 ] - [ 0.0009473700000000, 0.0062044600000000, 0.0017375700000000 ] - [ 0.0000024700000000, 0.0002695200000000, 0.0003406600000000 ] - [ 0.0000312100000000, -0.0005989400000000, 0.0003263900000000 ] - [ -0.0000174800000000, -0.0002824500000000, 0.0003111600000000 ] - [ -0.0000455700000000, 0.0004162100000000, 0.0003318000000000 ] - [ -0.0000250500000000, -0.0000626800000000, 0.0002794700000000 ] - [ 0.0000694700000000, -0.0001200600000000, 0.0011973500000000 ] - [ 0.0000447000000000, -0.0000754100000000, -0.0002505100000000 ] - [ 0.0000132100000000, -0.0009737100000000, -0.0009675400000000 ] - [ 0.0000026300000000, -0.0002942600000000, -0.0003633300000000 ] - [ 0.0023256000000000, 0.0039224300000000, 0.0005700700000000 ] - [ 0.0001258600000000, 0.0001151400000000, -0.0001442400000000 ] - [ 0.0003695400000000, -0.0011970900000000, -0.0001194500000000 ] - [ -0.0001576500000000, -0.0001156500000000, -0.0001277700000000 ] - [ 0.0002733900000000, -0.0009327200000000, 0.0000345100000000 ] - [ -0.0000247900000000, -0.0001709600000000, 0.0001298800000000 ] - [ 0.0029701800000000, 0.0052634600000000, -0.0021058200000000 ] - [ 0.0001669900000000, 0.0002041900000000, 0.0001670000000000 ] - [ 0.0000832600000000, -0.0005065200000000, 0.0003977900000000 ] - [ -0.0000196300000000, -0.0000907000000000, 0.0001806200000000 ] - [ -0.0001225500000000, 0.0002875200000000, -0.0003003600000000 ] - [ 0.0001514000000000, 0.0000482700000000, 0.0001017400000000 ] - [ -0.0002800100000000, 0.0006641600000000, -0.0001327600000000 ] - [ -0.0000161000000000, 0.0001219600000000, -0.0001358100000000 ] - [ 0.0000402600000000, -0.0004552900000000, -0.0002361500000000 ] - [ -0.0000767300000000, -0.0001455100000000, -0.0001668300000000 ] - [ -0.0001649200000000, 0.0003061400000000, -0.0005939000000000 ] - [ 0.0002338900000000, 0.0002102000000000, -0.0006614200000000 ] - [ 0.0000032700000000, -0.0006477700000000, -0.0003384100000000 ] - [ -0.0001118100000000, -0.0005961000000000, -0.0003424400000000 ] - [ 0.0004882100000000, -0.0007795400000000, 0.0006019900000000 ] - [ -0.0004820600000000, -0.0006185300000000, 0.0005424000000000 ] - [ -0.0007475600000000, -0.0000438500000000, 0.0002330200000000 ] - [ 0.0006641900000000, -0.0002386800000000, 0.0003090400000000 ] - [ 0.0000393300000000, 0.0000478900000000, 0.0003946600000000 ] - [ -0.0000876400000000, 0.0000821800000000, 0.0004062500000000 ] - [ -0.0001195700000000, 0.0006231300000000, 0.0005509700000000 ] - [ 0.0000977000000000, 0.0005550400000000, 0.0004305200000000 ] - [ -0.0004270500000000, 0.0006788300000000, -0.0001053600000000 ] - [ 0.0003402200000000, 0.0004831600000000, -0.0002293100000000 ] - [ 0.0003979900000000, -0.0001401400000000, -0.0005942400000000 ] - [ -0.0005074400000000, 0.0000712700000000, -0.0005785900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0038476800000000, 0.0367524900000000, 0.0018602500000000 ] - [ 0.0000652500000000, 0.0001066700000000, 0.0001502500000000 ] - [ 0.0001151200000000, -0.0021803500000000, 0.0000652400000000 ] - [ 0.0000686700000000, -0.0005939600000000, 0.0001717800000000 ] - [ 0.0000422100000000, -0.0045266600000000, -0.0032684300000000 ] - [ -0.0000285700000000, -0.0002768900000000, -0.0001947000000000 ] - [ -0.0000906100000000, -0.0045601100000000, 0.0030806100000000 ] - [ -0.0000189900000000, -0.0002764100000000, -0.0001193600000000 ] - [ 0.0000250300000000, -0.0008387900000000, -0.0001750700000000 ] - [ -0.0000289300000000, 0.0000031100000000, -0.0001457600000000 ] - [ -0.0006170200000000, 0.0021132600000000, -0.0008689800000000 ] - [ -0.0000268100000000, 0.0005217100000000, -0.0001651600000000 ] - [ 0.0000667400000000, 0.0000626300000000, 0.0001871200000000 ] - [ 0.0000546100000000, 0.0002839500000000, 0.0001278800000000 ] - [ -0.0000266400000000, 0.0001015200000000, 0.0001256300000000 ] - [ 0.0000598800000000, 0.0002350600000000, 0.0001518300000000 ] - [ -0.0014680400000000, -0.0022146600000000, 0.0017476700000000 ] - [ -0.0001735600000000, -0.0003246900000000, -0.0002167600000000 ] - [ 0.0021696800000000, -0.0014551500000000, -0.0021285600000000 ] - [ -0.0009950000000000, -0.0001865300000000, -0.0004102500000000 ] - [ 0.0014735900000000, 0.0025132300000000, 0.0005344400000000 ] - [ 0.0005013500000000, 0.0001398300000000, 0.0002953300000000 ] - [ 0.0004877200000000, -0.0011778300000000, 0.0002870300000000 ] - [ 0.0005814800000000, -0.0005538100000000, 0.0003252000000000 ] - [ 0.0023440600000000, -0.0009299000000000, 0.0031255600000000 ] - [ 0.0001716200000000, 0.0004007400000000, 0.0004185600000000 ] - [ -0.0015527500000000, -0.0016787700000000, -0.0010673500000000 ] - [ 0.0009187100000000, 0.0000054700000000, 0.0002475400000000 ] - [ -0.0005583200000000, -0.0007071200000000, -0.0004957000000000 ] - [ -0.0005260300000000, -0.0000874600000000, -0.0003449000000000 ] - [ -0.0011046900000000, 0.0026193100000000, 0.0009477000000000 ] - [ -0.0005984300000000, 0.0006299400000000, -0.0003410600000000 ] - [ -0.0002336800000000, 0.0012165900000000, 0.0002617500000000 ] - [ 0.0002236200000000, 0.0008690700000000, 0.0002249300000000 ] - [ -0.0000070900000000, -0.0008261600000000, 0.0001809900000000 ] - [ -0.0001507900000000, -0.0007722500000000, 0.0001821800000000 ] - [ 0.0008149200000000, -0.0008189500000000, -0.0005840000000000 ] - [ -0.0006592600000000, -0.0006381900000000, -0.0006179400000000 ] - [ -0.0005934300000000, -0.0006921100000000, -0.0000177300000000 ] - [ 0.0007619100000000, -0.0007377200000000, 0.0000268600000000 ] - [ 0.0000823300000000, 0.0000228400000000, -0.0002071800000000 ] - [ -0.0000021100000000, 0.0000369800000000, -0.0001858700000000 ] - [ 0.0000793400000000, 0.0006861500000000, -0.0001579600000000 ] - [ 0.0002896800000000, 0.0006257400000000, -0.0003547300000000 ] - [ -0.0002380400000000, 0.0003863700000000, 0.0001889900000000 ] - [ 0.0001236400000000, 0.0003530200000000, 0.0001665600000000 ] - [ 0.0001286600000000, 0.0002342300000000, 0.0002291100000000 ] - [ -0.0002329600000000, 0.0002747200000000, 0.0002027900000000 ] - [ 0.0001883700000000, 0.0008149900000000, -0.0000079500000000 ] - [ 0.0001682400000000, 0.0003037500000000, 0.0000083300000000 ] - [ 0.0014473100000000, -0.0019764600000000, -0.0010381500000000 ] - [ 0.0002301100000000, -0.0000371900000000, -0.0000007400000000 ] - [ -0.0005578600000000, 0.0000325800000000, 0.0007581000000000 ] - [ -0.0001210300000000, 0.0000840100000000, 0.0000407200000000 ] - [ 0.0000699800000000, 0.0005554400000000, -0.0004850300000000 ] - [ -0.0003224400000000, 0.0002136000000000, -0.0000732100000000 ] - [ 0.0002922400000000, -0.0020286100000000, -0.0005274000000000 ] - [ -0.0002138700000000, -0.0003179800000000, -0.0000367300000000 ] - [ -0.0003234100000000, 0.0005202400000000, 0.0000065300000000 ] - [ -0.0002398200000000, 0.0000281900000000, -0.0000200600000000 ] - [ 0.0005424000000000, 0.0001540500000000, 0.0005196900000000 ] - [ 0.0001045900000000, -0.0001083600000000, 0.0000751300000000 ] - [ -0.0000174300000000, -0.0000205900000000, -0.0007508200000000 ] - [ 0.0003053000000000, -0.0001837400000000, -0.0000188800000000 ] - [ 0.0024342700000000, -0.0044290800000000, -0.0012487600000000 ] - [ 0.0000104300000000, -0.0000728700000000, -0.0001665200000000 ] - [ 0.0002794300000000, 0.0011555200000000, -0.0003162100000000 ] - [ -0.0002380600000000, 0.0002380100000000, -0.0001495600000000 ] - [ 0.0002981300000000, 0.0010234600000000, 0.0003048400000000 ] - [ 0.0000068000000000, 0.0002563600000000, 0.0001554800000000 ] - [ 0.0044264000000000, -0.0055038400000000, 0.0021812400000000 ] - [ 0.0002030100000000, -0.0001030500000000, 0.0001531800000000 ] - [ 0.0001460700000000, 0.0003158200000000, -0.0001329400000000 ] - [ 0.0000616300000000, 0.0000117300000000, 0.0001343200000000 ] - [ 0.0000806300000000, -0.0003029600000000, 0.0004287000000000 ] - [ 0.0001718800000000, -0.0001821100000000, 0.0001802800000000 ] - [ -0.0002055100000000, -0.0005284400000000, -0.0002619300000000 ] - [ -0.0001004000000000, -0.0002159600000000, -0.0001548600000000 ] - [ -0.0000579000000000, 0.0002763600000000, -0.0001070000000000 ] - [ -0.0001530800000000, 0.0000450500000000, -0.0001414100000000 ] - [ -0.0001548100000000, -0.0033096800000000, -0.0021099000000000 ] - [ 0.0000237500000000, 0.0000428100000000, -0.0002856100000000 ] - [ -0.0000662900000000, 0.0009858500000000, -0.0005024200000000 ] - [ 0.0000114000000000, 0.0003061500000000, -0.0003206200000000 ] - [ -0.0000505300000000, 0.0014056200000000, 0.0000127100000000 ] - [ -0.0000066000000000, 0.0002699600000000, 0.0003263900000000 ] - [ -0.0010542500000000, -0.0062427400000000, -0.0012681000000000 ] - [ -0.0000488500000000, 0.0000851900000000, 0.0002667700000000 ] - [ -0.0000771000000000, 0.0002436800000000, 0.0002824900000000 ] - [ -0.0000315700000000, -0.0000720800000000, 0.0002972700000000 ] - [ -0.0000008600000000, -0.0007728200000000, 0.0002744100000000 ] - [ -0.0000229500000000, -0.0002934400000000, 0.0003279700000000 ] - [ -0.0000213300000000, -0.0002317300000000, -0.0017948800000000 ] - [ 0.0000019100000000, -0.0002791000000000, -0.0003561600000000 ] - [ 0.0000328700000000, 0.0006188500000000, 0.0003614100000000 ] - [ 0.0000445800000000, -0.0000607800000000, -0.0002438000000000 ] - [ -0.0022551700000000, -0.0036924800000000, -0.0008423400000000 ] - [ -0.0002205300000000, -0.0000937700000000, -0.0001441600000000 ] - [ -0.0004787200000000, 0.0012255600000000, -0.0001687300000000 ] - [ 0.0000539600000000, 0.0001421000000000, -0.0001620500000000 ] - [ -0.0001676000000000, 0.0009562400000000, 0.0002532000000000 ] - [ 0.0001280000000000, 0.0001966700000000, 0.0001603400000000 ] - [ -0.0029713700000000, -0.0053041700000000, 0.0024845300000000 ] - [ -0.0000627200000000, -0.0001790800000000, 0.0001221600000000 ] - [ 0.0000222600000000, 0.0004825000000000, -0.0001087400000000 ] - [ 0.0001218800000000, 0.0000671200000000, 0.0001071700000000 ] - [ 0.0002269900000000, -0.0003165600000000, 0.0005943300000000 ] - [ -0.0000479000000000, -0.0000751800000000, 0.0001868400000000 ] - [ 0.0001763100000000, -0.0006863600000000, -0.0001559300000000 ] - [ -0.0000896000000000, -0.0001458800000000, -0.0001534000000000 ] - [ -0.0001445500000000, 0.0004293800000000, -0.0000519600000000 ] - [ -0.0000288800000000, 0.0001196500000000, -0.0001208700000000 ] - [ 0.0001477300000000, -0.0009047100000000, -0.0002386400000000 ] - [ -0.0002478600000000, -0.0008135100000000, -0.0001882100000000 ] - [ -0.0000202200000000, 0.0000468000000000, -0.0004910700000000 ] - [ 0.0000959400000000, -0.0000020600000000, -0.0004904500000000 ] - [ -0.0004726400000000, 0.0001792500000000, 0.0002323300000000 ] - [ 0.0004959000000000, 0.0000198200000000, 0.0002884700000000 ] - [ 0.0007641200000000, -0.0005431000000000, 0.0006080400000000 ] - [ -0.0006493700000000, -0.0003634900000000, 0.0005226300000000 ] - [ -0.0000232500000000, 0.0005516800000000, 0.0004385600000000 ] - [ 0.0001015100000000, 0.0005184300000000, 0.0004274900000000 ] - [ 0.0001338100000000, -0.0000236500000000, 0.0002796900000000 ] - [ -0.0000827000000000, 0.0000433200000000, 0.0004015500000000 ] - [ 0.0004088400000000, -0.0000769600000000, -0.0007258700000000 ] - [ -0.0003569100000000, 0.0001206300000000, -0.0005982100000000 ] - [ -0.0004160600000000, 0.0007389600000000, -0.0002390500000000 ] - [ 0.0004926300000000, 0.0005290200000000, -0.0002503200000000 ]- atom: 1 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ -0.0005975700000000, -0.0020293900000000, -0.0392975100000000 ] - [ 0.0000329500000000, -0.0002575800000000, -0.0000916200000000 ] - [ 0.0000314600000000, -0.0001724800000000, -0.0001729500000000 ] - [ 0.0000372100000000, -0.0002791700000000, 0.0000583700000000 ] - [ -0.0000301100000000, 0.0029615700000000, -0.0011101500000000 ] - [ -0.0000465900000000, -0.0002268500000000, -0.0002562900000000 ] - [ 0.0000003600000000, -0.0033946700000000, -0.0011027600000000 ] - [ -0.0000644600000000, -0.0003022700000000, -0.0002562100000000 ] - [ -0.0000591600000000, 0.0002826500000000, 0.0000248600000000 ] - [ -0.0000431000000000, 0.0002532700000000, -0.0000962000000000 ] - [ -0.0000582100000000, 0.0009777600000000, 0.0059429400000000 ] - [ -0.0000447600000000, 0.0002727100000000, -0.0000066900000000 ] - [ 0.0000475300000000, 0.0002976200000000, 0.0021623100000000 ] - [ 0.0000553400000000, 0.0002354200000000, 0.0003145200000000 ] - [ 0.0001156000000000, 0.0002317100000000, 0.0011558600000000 ] - [ 0.0000340500000000, 0.0002591500000000, 0.0003309700000000 ] - [ -0.0010999200000000, -0.0009936200000000, -0.0010458800000000 ] - [ -0.0003395000000000, -0.0004147100000000, -0.0004865700000000 ] - [ -0.0015574200000000, 0.0021462200000000, -0.0008014400000000 ] - [ -0.0003662500000000, -0.0001519400000000, -0.0003691100000000 ] - [ -0.0024567300000000, 0.0001766600000000, 0.0038670000000000 ] - [ 0.0009484500000000, -0.0002631200000000, 0.0004727100000000 ] - [ 0.0005031100000000, -0.0003057100000000, 0.0004390400000000 ] - [ 0.0006231200000000, -0.0002490600000000, 0.0003591200000000 ] - [ 0.0019127900000000, -0.0027706500000000, -0.0003728600000000 ] - [ 0.0003407600000000, 0.0001250100000000, 0.0001923000000000 ] - [ 0.0012867300000000, 0.0011321300000000, 0.0004925000000000 ] - [ 0.0003354600000000, 0.0003306700000000, 0.0003019500000000 ] - [ -0.0004873400000000, 0.0004775400000000, -0.0001563400000000 ] - [ -0.0006421700000000, 0.0002346100000000, -0.0002732200000000 ] - [ 0.0017096300000000, -0.0011047100000000, 0.0026340200000000 ] - [ -0.0009205400000000, 0.0001890000000000, -0.0001682900000000 ] - [ -0.0002268100000000, -0.0004145100000000, -0.0010460500000000 ] - [ 0.0000983200000000, -0.0003262700000000, -0.0009723200000000 ] - [ -0.0000417700000000, -0.0003154200000000, 0.0001046000000000 ] - [ -0.0000631400000000, -0.0003344800000000, 0.0001018900000000 ] - [ -0.0001689800000000, -0.0001462000000000, -0.0002809400000000 ] - [ 0.0001908200000000, -0.0001996400000000, -0.0003489400000000 ] - [ -0.0004947500000000, -0.0008460100000000, -0.0002960500000000 ] - [ 0.0005293500000000, -0.0006738900000000, -0.0002272600000000 ] - [ 0.0000974300000000, 0.0003152000000000, -0.0001532800000000 ] - [ 0.0000284600000000, 0.0003530400000000, -0.0001556400000000 ] - [ 0.0008250800000000, 0.0006431600000000, 0.0005405900000000 ] - [ -0.0006817400000000, 0.0003647700000000, 0.0004484900000000 ] - [ -0.0000080200000000, 0.0003156700000000, 0.0005119000000000 ] - [ -0.0001104400000000, 0.0002805000000000, 0.0005506500000000 ] - [ -0.0000981000000000, 0.0003293600000000, 0.0004548100000000 ] - [ -0.0000493100000000, 0.0003027200000000, 0.0004315900000000 ] - [ 0.0002043600000000, 0.0001622000000000, 0.0000923200000000 ] - [ 0.0001953000000000, 0.0001712800000000, 0.0000373900000000 ] - [ -0.0039746500000000, 0.0005090800000000, 0.0059906800000000 ] - [ 0.0000927500000000, 0.0001385200000000, 0.0000949000000000 ] - [ 0.0003292400000000, -0.0005080100000000, -0.0005890000000000 ] - [ -0.0003062900000000, 0.0000943900000000, -0.0000688100000000 ] - [ -0.0002105500000000, 0.0004863400000000, -0.0003955000000000 ] - [ -0.0002807800000000, 0.0001787600000000, -0.0000829900000000 ] - [ 0.0048076400000000, 0.0007255900000000, 0.0070580100000000 ] - [ -0.0000886800000000, -0.0001258000000000, 0.0000609400000000 ] - [ -0.0002090700000000, -0.0002447700000000, 0.0000659600000000 ] - [ -0.0001832700000000, -0.0001668100000000, 0.0000119300000000 ] - [ -0.0000679100000000, -0.0006957600000000, -0.0003677200000000 ] - [ 0.0002690700000000, -0.0001640200000000, -0.0000289400000000 ] - [ 0.0002417500000000, 0.0002811100000000, -0.0005109500000000 ] - [ 0.0003164700000000, -0.0001015400000000, -0.0000409200000000 ] - [ -0.0007566700000000, 0.0009973700000000, 0.0026321800000000 ] - [ -0.0001255900000000, 0.0000933100000000, -0.0000348900000000 ] - [ -0.0001680800000000, 0.0000295800000000, 0.0003280900000000 ] - [ -0.0001333900000000, 0.0000870600000000, -0.0000598000000000 ] - [ -0.0000060100000000, -0.0000797100000000, 0.0003149200000000 ] - [ 0.0001526700000000, 0.0000679500000000, 0.0002063500000000 ] - [ 0.0031071100000000, -0.0020244400000000, 0.0037161800000000 ] - [ 0.0002196500000000, 0.0000589800000000, 0.0002773300000000 ] - [ 0.0002151300000000, 0.0001023000000000, -0.0000353800000000 ] - [ 0.0000853600000000, -0.0000460000000000, 0.0000920300000000 ] - [ 0.0001692300000000, -0.0006664000000000, -0.0007789600000000 ] - [ 0.0000327400000000, -0.0001426500000000, 0.0000475000000000 ] - [ -0.0003567000000000, 0.0001083500000000, -0.0015717400000000 ] - [ -0.0000767900000000, -0.0000525400000000, -0.0003108800000000 ] - [ -0.0001563100000000, -0.0001103700000000, -0.0003666500000000 ] - [ -0.0001090700000000, -0.0000870700000000, -0.0002169600000000 ] - [ 0.0012806200000000, 0.0027427600000000, 0.0074570200000000 ] - [ 0.0000393400000000, 0.0001422200000000, -0.0002437500000000 ] - [ 0.0000093700000000, 0.0003523300000000, -0.0002821900000000 ] - [ 0.0000286600000000, 0.0001866800000000, -0.0002806600000000 ] - [ 0.0000636600000000, 0.0003080200000000, 0.0009205900000000 ] - [ -0.0000298000000000, 0.0002082400000000, 0.0003808700000000 ] - [ 0.0002409400000000, 0.0016458400000000, 0.0028786400000000 ] - [ -0.0000019100000000, 0.0001827800000000, 0.0003989100000000 ] - [ -0.0000156500000000, -0.0002138300000000, 0.0000880400000000 ] - [ -0.0000243200000000, -0.0001753900000000, 0.0002499300000000 ] - [ -0.0001167000000000, 0.0002428500000000, -0.0012658800000000 ] - [ -0.0000396300000000, -0.0001413500000000, 0.0001836700000000 ] - [ 0.0002088300000000, 0.0012762200000000, -0.0017095100000000 ] - [ -0.0000004700000000, -0.0001696900000000, -0.0003495100000000 ] - [ -0.0000803500000000, -0.0004856100000000, -0.0005781000000000 ] - [ 0.0000255600000000, -0.0002083400000000, -0.0003398300000000 ] - [ -0.0002866500000000, 0.0004239000000000, 0.0017191900000000 ] - [ -0.0000569800000000, 0.0000165200000000, -0.0000367500000000 ] - [ -0.0000001400000000, 0.0000036100000000, 0.0004717400000000 ] - [ -0.0000435900000000, 0.0000150200000000, -0.0000584300000000 ] - [ 0.0001628700000000, -0.0002527700000000, 0.0002405900000000 ] - [ 0.0000249600000000, -0.0000003000000000, 0.0001769700000000 ] - [ -0.0035418100000000, -0.0023397200000000, 0.0045934000000000 ] - [ -0.0000386500000000, 0.0000099300000000, 0.0002385100000000 ] - [ 0.0000065800000000, 0.0002369000000000, -0.0001342400000000 ] - [ 0.0000808000000000, 0.0000136500000000, 0.0000965500000000 ] - [ -0.0000322500000000, -0.0006198600000000, -0.0004393700000000 ] - [ 0.0001441600000000, -0.0000665400000000, 0.0000699200000000 ] - [ 0.0001420000000000, 0.0000567600000000, -0.0014313600000000 ] - [ -0.0000610300000000, -0.0000178300000000, -0.0002849300000000 ] - [ -0.0000222300000000, -0.0000349600000000, -0.0003184000000000 ] - [ -0.0000377400000000, -0.0000116600000000, -0.0001949600000000 ] - [ -0.0007711200000000, -0.0005175200000000, -0.0004686300000000 ] - [ 0.0005846100000000, -0.0004532800000000, -0.0003761000000000 ] - [ -0.0000650400000000, -0.0002391100000000, -0.0004158800000000 ] - [ 0.0000411900000000, -0.0001917200000000, -0.0004282500000000 ] - [ -0.0001391900000000, -0.0001591500000000, 0.0007155500000000 ] - [ 0.0000729900000000, -0.0002437200000000, 0.0005660600000000 ] - [ -0.0002938200000000, -0.0005000500000000, 0.0008699400000000 ] - [ 0.0003936500000000, -0.0005576300000000, 0.0009352400000000 ] - [ 0.0000761500000000, 0.0002696600000000, 0.0003051500000000 ] - [ -0.0000633600000000, 0.0002621900000000, 0.0003283100000000 ] - [ 0.0004788700000000, 0.0005407800000000, -0.0001594000000000 ] - [ -0.0004520900000000, 0.0003974000000000, -0.0000077400000000 ] - [ 0.0003145100000000, 0.0006472600000000, -0.0004553500000000 ] - [ -0.0005555000000000, 0.0007282100000000, -0.0005422200000000 ] - [ 0.0002724800000000, 0.0000677400000000, -0.0005245000000000 ] - [ -0.0001786000000000, 0.0002304400000000, -0.0004738200000000 ]- atom: 1 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ 0.0007451500000000, 0.0016019500000000, 0.0395542000000000 ] - [ 0.0000556500000000, -0.0002642000000000, 0.0003995800000000 ] - [ 0.0000578300000000, -0.0003502200000000, 0.0004807600000000 ] - [ 0.0000513900000000, -0.0002429700000000, 0.0002495800000000 ] - [ -0.0000596400000000, -0.0034758600000000, 0.0007816700000000 ] - [ -0.0000421600000000, -0.0002949100000000, -0.0000522500000000 ] - [ -0.0000860700000000, 0.0028674300000000, 0.0007888800000000 ] - [ -0.0000244200000000, -0.0002198700000000, -0.0000521300000000 ] - [ -0.0000292100000000, 0.0002408400000000, -0.0003315000000000 ] - [ -0.0000456700000000, 0.0002686700000000, -0.0002115900000000 ] - [ -0.0000299200000000, -0.0004651000000000, -0.0062999900000000 ] - [ -0.0000439900000000, 0.0002492900000000, -0.0003011400000000 ] - [ 0.0000409000000000, 0.0002280100000000, -0.0018597700000000 ] - [ 0.0000333800000000, 0.0002868700000000, -0.0000067000000000 ] - [ -0.0000262900000000, 0.0002864900000000, -0.0008483400000000 ] - [ 0.0000546100000000, 0.0002626700000000, -0.0000231100000000 ] - [ 0.0000034900000000, 0.0005208600000000, 0.0004154600000000 ] - [ -0.0007601100000000, -0.0000563100000000, -0.0001578900000000 ] - [ 0.0004545700000000, -0.0026233000000000, 0.0001596200000000 ] - [ -0.0007337200000000, -0.0003198400000000, -0.0002759900000000 ] - [ 0.0035312500000000, -0.0006497700000000, -0.0032058400000000 ] - [ 0.0001519800000000, -0.0002085400000000, 0.0001718000000000 ] - [ 0.0005961800000000, -0.0001655400000000, 0.0002046500000000 ] - [ 0.0004763700000000, -0.0002223200000000, 0.0002851400000000 ] - [ -0.0008204100000000, 0.0032525500000000, 0.0010293600000000 ] - [ 0.0007587900000000, 0.0003469900000000, 0.0004536100000000 ] - [ -0.0001826800000000, -0.0006606500000000, 0.0001558400000000 ] - [ 0.0007644900000000, 0.0001405400000000, 0.0003433800000000 ] - [ -0.0006115300000000, -0.0000050200000000, -0.0004905200000000 ] - [ -0.0004573700000000, 0.0002368400000000, -0.0003723500000000 ] - [ -0.0027911500000000, 0.0015642700000000, -0.0032707200000000 ] - [ -0.0001794400000000, 0.0002825800000000, -0.0004771700000000 ] - [ 0.0001009800000000, -0.0002494000000000, 0.0014649200000000 ] - [ -0.0002137500000000, -0.0003379900000000, 0.0013908200000000 ] - [ -0.0000777300000000, -0.0003510500000000, 0.0003119400000000 ] - [ -0.0000558500000000, -0.0003319600000000, 0.0003144600000000 ] - [ 0.0002906800000000, -0.0005220100000000, -0.0001382000000000 ] - [ -0.0000736800000000, -0.0004678900000000, -0.0000704900000000 ] - [ 0.0006142300000000, 0.0001791300000000, -0.0001199700000000 ] - [ -0.0004111600000000, 0.0000078800000000, -0.0001895800000000 ] - [ 0.0000214200000000, 0.0003513200000000, -0.0002626400000000 ] - [ 0.0000910400000000, 0.0003132400000000, -0.0002604800000000 ] - [ -0.0007080300000000, 0.0000229400000000, -0.0009580700000000 ] - [ 0.0008025000000000, 0.0003008600000000, -0.0008652900000000 ] - [ -0.0001101100000000, 0.0003518800000000, -0.0000955800000000 ] - [ -0.0000101500000000, 0.0003867300000000, -0.0001345100000000 ] - [ -0.0000207700000000, 0.0003371100000000, -0.0000388600000000 ] - [ -0.0000704700000000, 0.0003637300000000, -0.0000153100000000 ] - [ 0.0002295000000000, 0.0001288000000000, -0.0000584000000000 ] - [ 0.0002383300000000, 0.0001193400000000, -0.0000028200000000 ] - [ 0.0046248300000000, -0.0002867500000000, -0.0061665100000000 ] - [ 0.0003410900000000, 0.0001521500000000, -0.0000605100000000 ] - [ -0.0007597300000000, 0.0007947000000000, 0.0005551500000000 ] - [ -0.0001272400000000, 0.0001959200000000, 0.0000341400000000 ] - [ -0.0002225800000000, -0.0001951900000000, 0.0003618200000000 ] - [ -0.0001526500000000, 0.0001119800000000, 0.0000484000000000 ] - [ -0.0054962700000000, -0.0010079300000000, -0.0073467100000000 ] - [ -0.0003449600000000, -0.0001649900000000, -0.0000965500000000 ] - [ -0.0002247000000000, -0.0000458900000000, -0.0001017200000000 ] - [ -0.0002501200000000, -0.0001237000000000, -0.0000470500000000 ] - [ 0.0005004500000000, 0.0004022300000000, 0.0004037600000000 ] - [ 0.0001642400000000, -0.0001269500000000, 0.0000641900000000 ] - [ 0.0001905900000000, -0.0005706300000000, 0.0005484900000000 ] - [ 0.0001173900000000, -0.0001891400000000, 0.0000759700000000 ] - [ 0.0005113800000000, -0.0008257500000000, -0.0029443200000000 ] - [ -0.0001133000000000, 0.0000673700000000, -0.0002749600000000 ] - [ -0.0000721500000000, 0.0001312500000000, -0.0006379400000000 ] - [ -0.0001059400000000, 0.0000735400000000, -0.0002506200000000 ] - [ 0.0002449900000000, 0.0002419600000000, -0.0000037700000000 ] - [ 0.0000865800000000, 0.0000926600000000, 0.0001031300000000 ] - [ -0.0027936500000000, 0.0021255200000000, -0.0033713500000000 ] - [ 0.0000197400000000, 0.0001014400000000, 0.0000322600000000 ] - [ 0.0000231500000000, -0.0002648700000000, 0.0003443900000000 ] - [ 0.0001545700000000, -0.0001150600000000, 0.0002178000000000 ] - [ 0.0000674500000000, 0.0005086200000000, 0.0010887600000000 ] - [ 0.0002070000000000, -0.0000181200000000, 0.0002622000000000 ] - [ 0.0001199100000000, -0.0002708000000000, 0.0012632300000000 ] - [ -0.0001627500000000, -0.0001078100000000, 0.0000007200000000 ] - [ -0.0000831900000000, -0.0000499900000000, 0.0000567200000000 ] - [ -0.0001305100000000, -0.0000728900000000, -0.0000927600000000 ] - [ -0.0011779000000000, -0.0022262000000000, -0.0076459800000000 ] - [ 0.0000065400000000, 0.0002127100000000, -0.0003682800000000 ] - [ 0.0000360900000000, 0.0000029600000000, -0.0003292900000000 ] - [ 0.0000172900000000, 0.0001683000000000, -0.0003312900000000 ] - [ -0.0001101600000000, 0.0000486800000000, -0.0003110600000000 ] - [ -0.0000160900000000, 0.0001466500000000, 0.0002307200000000 ] - [ -0.0002893600000000, -0.0013223400000000, -0.0022710000000000 ] - [ -0.0000439200000000, 0.0001724700000000, 0.0002130100000000 ] - [ -0.0000301200000000, -0.0001423900000000, 0.0005245000000000 ] - [ -0.0000215300000000, -0.0001796200000000, 0.0003620200000000 ] - [ 0.0000710500000000, -0.0005936100000000, 0.0018761600000000 ] - [ -0.0000061600000000, -0.0002133000000000, 0.0004282600000000 ] - [ -0.0001642300000000, -0.0016475500000000, 0.0011079000000000 ] - [ 0.0000466200000000, -0.0001853600000000, -0.0002628600000000 ] - [ 0.0001268300000000, 0.0001298900000000, -0.0000358800000000 ] - [ 0.0000201500000000, -0.0001465300000000, -0.0002725700000000 ] - [ 0.0001802100000000, -0.0003972000000000, -0.0020066700000000 ] - [ -0.0000448000000000, 0.0000078700000000, -0.0002499300000000 ] - [ -0.0001006800000000, 0.0000208300000000, -0.0007586300000000 ] - [ -0.0000578900000000, 0.0000094800000000, -0.0002285200000000 ] - [ -0.0000611100000000, 0.0002780400000000, 0.0000467300000000 ] - [ 0.0000769600000000, 0.0000251800000000, 0.0001098500000000 ] - [ 0.0035164900000000, 0.0022708600000000, -0.0042159000000000 ] - [ 0.0001406300000000, 0.0000150100000000, 0.0000484100000000 ] - [ 0.0000959900000000, -0.0002636300000000, 0.0004206400000000 ] - [ 0.0000208200000000, -0.0000384100000000, 0.0001898900000000 ] - [ 0.0001356500000000, 0.0005995900000000, 0.0007257200000000 ] - [ -0.0000426100000000, 0.0000418600000000, 0.0002164000000000 ] - [ -0.0002459400000000, -0.0000824400000000, 0.0011467000000000 ] - [ -0.0000401200000000, -0.0000066500000000, -0.0000021300000000 ] - [ -0.0000795000000000, 0.0000104600000000, 0.0000317000000000 ] - [ -0.0000636100000000, -0.0000129700000000, -0.0000920200000000 ] - [ 0.0007515100000000, -0.0000802700000000, -0.0003643100000000 ] - [ -0.0005990400000000, -0.0001450600000000, -0.0004562900000000 ] - [ 0.0000488500000000, -0.0003580500000000, -0.0004180100000000 ] - [ -0.0000573100000000, -0.0004054500000000, -0.0004057200000000 ] - [ 0.0001553900000000, -0.0004376400000000, 0.0001162000000000 ] - [ -0.0000558300000000, -0.0003521700000000, 0.0002664200000000 ] - [ 0.0003108500000000, -0.0000952900000000, -0.0000366700000000 ] - [ -0.0003785900000000, -0.0000381400000000, -0.0001024300000000 ] - [ -0.0000595900000000, 0.0003268700000000, 0.0005296800000000 ] - [ 0.0000791700000000, 0.0003344200000000, 0.0005061600000000 ] - [ -0.0004604200000000, 0.0000581500000000, 0.0009937300000000 ] - [ 0.0004657500000000, 0.0002004200000000, 0.0008420300000000 ] - [ -0.0003320800000000, -0.0000519900000000, -0.0003800500000000 ] - [ 0.0005406700000000, -0.0001322600000000, -0.0002919000000000 ] - [ -0.0002892300000000, 0.0005294300000000, -0.0003096500000000 ] - [ 0.0001614600000000, 0.0003664100000000, -0.0003606200000000 ]- atom: 17 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ -0.0004882600000000, 0.0006562500000000, -0.0003982600000000 ] - [ 0.0007932100000000, -0.0006403000000000, 0.0003680400000000 ] - [ -0.0007907200000000, -0.0029677200000000, -0.0008548100000000 ] - [ 0.0008182300000000, 0.0001823000000000, 0.0003421400000000 ] - [ -0.0008396600000000, 0.0006554400000000, -0.0031416300000000 ] - [ 0.0008290100000000, -0.0003117600000000, 0.0002460600000000 ] - [ -0.0003210700000000, -0.0003249700000000, -0.0002030200000000 ] - [ 0.0002556700000000, -0.0002319000000000, -0.0000811800000000 ] - [ -0.0003429000000000, -0.0015401500000000, 0.0012078300000000 ] - [ 0.0007449800000000, 0.0006426300000000, -0.0003627400000000 ] - [ -0.0004626900000000, 0.0023644500000000, 0.0005778700000000 ] - [ 0.0006161900000000, -0.0001060500000000, -0.0003684800000000 ] - [ -0.0005301600000000, -0.0002864100000000, 0.0024079300000000 ] - [ 0.0008665500000000, 0.0002134100000000, -0.0002128900000000 ] - [ -0.0002401400000000, 0.0002533300000000, 0.0002176800000000 ] - [ 0.0003446000000000, 0.0002872500000000, 0.0000642500000000 ] - [ -0.0507364700000000, -0.0019099500000000, -0.0000370100000000 ] - [ 0.0009840100000000, -0.0002511700000000, -0.0003296700000000 ] - [ -0.0012006500000000, -0.0002361100000000, -0.0002914700000000 ] - [ 0.0000202100000000, -0.0002632600000000, -0.0003237700000000 ] - [ 0.0007608700000000, 0.0001577000000000, 0.0004245000000000 ] - [ 0.0004596500000000, -0.0005825000000000, 0.0002422000000000 ] - [ 0.0007618400000000, -0.0006206400000000, 0.0000677700000000 ] - [ 0.0004590900000000, 0.0000946400000000, 0.0004857000000000 ] - [ 0.0050267500000000, 0.0017417300000000, 0.0007589200000000 ] - [ 0.0055767700000000, -0.0014380900000000, -0.0001525300000000 ] - [ 0.0007117700000000, -0.0000732400000000, 0.0003270400000000 ] - [ 0.0004610600000000, 0.0005350100000000, 0.0002944400000000 ] - [ -0.0013702500000000, 0.0001087700000000, -0.0003382000000000 ] - [ 0.0001494100000000, 0.0002781200000000, -0.0003054300000000 ] - [ -0.0012613100000000, 0.0003168000000000, -0.0002615100000000 ] - [ 0.0000389600000000, 0.0002191100000000, -0.0003390800000000 ] - [ -0.0005622500000000, -0.0011174900000000, 0.0009046700000000 ] - [ 0.0004316600000000, -0.0001884400000000, 0.0001458800000000 ] - [ -0.0007845300000000, 0.0012052500000000, 0.0007924900000000 ] - [ 0.0004168800000000, -0.0005101800000000, 0.0001483600000000 ] - [ 0.0006343100000000, -0.0003026400000000, -0.0003694100000000 ] - [ -0.0004429500000000, -0.0007532700000000, 0.0015231600000000 ] - [ 0.0003008400000000, -0.0003440800000000, -0.0002266900000000 ] - [ -0.0001852200000000, -0.0003161300000000, -0.0001699600000000 ] - [ 0.0005848500000000, 0.0001513900000000, -0.0001229900000000 ] - [ -0.0001516300000000, 0.0019120900000000, -0.0014561600000000 ] - [ 0.0004756600000000, 0.0005017700000000, -0.0001385900000000 ] - [ -0.0001900400000000, -0.0007258700000000, -0.0006649100000000 ] - [ -0.0005442200000000, 0.0005431500000000, -0.0010535200000000 ] - [ 0.0004815500000000, 0.0003425800000000, 0.0003375500000000 ] - [ -0.0003152900000000, 0.0003484700000000, 0.0001625800000000 ] - [ 0.0001867800000000, 0.0003199800000000, 0.0002290400000000 ] - [ 0.0029278200000000, -0.0003740800000000, -0.0000531900000000 ] - [ -0.0002754000000000, 0.0001556300000000, 0.0000297500000000 ] - [ 0.0011012100000000, -0.0000805400000000, 0.0000893400000000 ] - [ -0.0001776700000000, 0.0002154300000000, 0.0000064400000000 ] - [ -0.0004708500000000, 0.0000248400000000, 0.0000115100000000 ] - [ -0.0003787800000000, 0.0002052900000000, -0.0000594800000000 ] - [ -0.0002320400000000, 0.0002077500000000, -0.0000215300000000 ] - [ -0.0002144500000000, 0.0000933300000000, -0.0000080500000000 ] - [ -0.0005610000000000, -0.0008432500000000, 0.0001695500000000 ] - [ -0.0008325800000000, 0.0005366200000000, -0.0000969500000000 ] - [ -0.0005088700000000, 0.0005201900000000, -0.0001983300000000 ] - [ -0.0006433400000000, -0.0006307000000000, 0.0000536200000000 ] - [ 0.0010584800000000, -0.0000441100000000, 0.0000731000000000 ] - [ -0.0002033000000000, -0.0001947500000000, 0.0000026900000000 ] - [ 0.0004458000000000, -0.0001336700000000, 0.0000253500000000 ] - [ -0.0000001200000000, -0.0001637400000000, 0.0000127200000000 ] - [ -0.0004576600000000, -0.0006111700000000, 0.0004120000000000 ] - [ -0.0007387000000000, 0.0005764900000000, -0.0007516500000000 ] - [ -0.0002392400000000, 0.0003312400000000, -0.0000598100000000 ] - [ -0.0002154300000000, -0.0001039500000000, -0.0002673200000000 ] - [ 0.0017219500000000, 0.0002705600000000, 0.0004601800000000 ] - [ -0.0003679300000000, 0.0000360500000000, 0.0000769900000000 ] - [ 0.0004602400000000, 0.0000321100000000, 0.0001739400000000 ] - [ -0.0001665500000000, 0.0001141500000000, 0.0001138400000000 ] - [ 0.0024104300000000, -0.0002354100000000, 0.0008372600000000 ] - [ -0.0003616200000000, -0.0001036700000000, 0.0001331900000000 ] - [ 0.0005819000000000, -0.0001583500000000, 0.0001668100000000 ] - [ -0.0001554100000000, -0.0000524600000000, 0.0001486500000000 ] - [ -0.0005360000000000, -0.0004129500000000, -0.0006622000000000 ] - [ -0.0004799900000000, 0.0001339000000000, 0.0001854900000000 ] - [ -0.0001746500000000, 0.0000783400000000, -0.0002185200000000 ] - [ -0.0002131800000000, -0.0002431700000000, -0.0000646600000000 ] - [ 0.0002716300000000, -0.0000976600000000, -0.0002028100000000 ] - [ -0.0002403500000000, 0.0003329400000000, -0.0004428700000000 ] - [ 0.0002175100000000, 0.0002715800000000, -0.0001037900000000 ] - [ -0.0001683300000000, 0.0001087900000000, -0.0003848500000000 ] - [ 0.0125240700000000, -0.0025463900000000, -0.0035081000000000 ] - [ -0.0010138000000000, -0.0001195200000000, 0.0000340200000000 ] - [ 0.0001619400000000, 0.0001136100000000, 0.0003030000000000 ] - [ -0.0001992100000000, 0.0002583000000000, 0.0002866900000000 ] - [ 0.0002496400000000, 0.0000002100000000, 0.0002023900000000 ] - [ -0.0002605500000000, -0.0002985600000000, 0.0004372800000000 ] - [ 0.0001390300000000, -0.0003042800000000, 0.0001463600000000 ] - [ -0.0001920500000000, -0.0000833200000000, 0.0003697300000000 ] - [ 0.0050381200000000, 0.0037139400000000, 0.0020237600000000 ] - [ -0.0008546800000000, -0.0000823000000000, -0.0000721000000000 ] - [ 0.0002056700000000, 0.0000028200000000, -0.0002902800000000 ] - [ -0.0001973100000000, -0.0003355600000000, -0.0002899500000000 ] - [ 0.0023016400000000, 0.0010650300000000, -0.0017370200000000 ] - [ -0.0005329800000000, 0.0000391700000000, -0.0000963400000000 ] - [ 0.0004503600000000, 0.0001869000000000, -0.0001609000000000 ] - [ -0.0003316100000000, -0.0000363900000000, -0.0001186000000000 ] - [ -0.0003943400000000, 0.0005519200000000, 0.0008990500000000 ] - [ -0.0003359300000000, -0.0002550200000000, -0.0002115300000000 ] - [ 0.0000350800000000, -0.0001776800000000, 0.0001718300000000 ] - [ 0.0000113400000000, 0.0001792700000000, 0.0001052900000000 ] - [ -0.0005718300000000, 0.0003834500000000, -0.0006523500000000 ] - [ -0.0008415300000000, -0.0003529800000000, 0.0008409400000000 ] - [ -0.0000531400000000, -0.0002203200000000, 0.0000788200000000 ] - [ -0.0000551500000000, 0.0001307700000000, 0.0002253000000000 ] - [ 0.0009998900000000, -0.0002920200000000, -0.0005321900000000 ] - [ -0.0004554500000000, 0.0000577900000000, -0.0000506500000000 ] - [ 0.0003252300000000, 0.0000781100000000, -0.0002257400000000 ] - [ -0.0003351500000000, -0.0000463800000000, -0.0000780800000000 ] - [ 0.0004272400000000, -0.0000495600000000, -0.0005072300000000 ] - [ -0.0003806600000000, -0.0004236800000000, -0.0003589600000000 ] - [ 0.0003161900000000, -0.0003218900000000, -0.0005639900000000 ] - [ -0.0003184100000000, -0.0002774000000000, -0.0003815800000000 ] - [ -0.0011314900000000, -0.0000433500000000, 0.0004806500000000 ] - [ 0.0159651000000000, 0.0044537800000000, 0.0053811700000000 ] - [ -0.0002856200000000, -0.0003350500000000, 0.0004336200000000 ] - [ 0.0002992100000000, -0.0001929700000000, 0.0003754700000000 ] - [ -0.0003674800000000, 0.0003570000000000, 0.0003663200000000 ] - [ 0.0004026900000000, 0.0001591400000000, 0.0005393400000000 ] - [ -0.0002829100000000, 0.0002040200000000, 0.0003808200000000 ] - [ 0.0002987400000000, 0.0003970700000000, 0.0005585000000000 ] - [ 0.0055992200000000, -0.0040313600000000, -0.0030395000000000 ] - [ -0.0010267800000000, 0.0002244600000000, -0.0005678800000000 ] - [ 0.0003750700000000, 0.0001008300000000, -0.0004293600000000 ] - [ -0.0003219000000000, 0.0004175500000000, -0.0004266100000000 ]- atom: 17 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ 0.0005780600000000, -0.0011763700000000, 0.0007048500000000 ] - [ -0.0006951200000000, 0.0001161000000000, -0.0000624800000000 ] - [ 0.0008899400000000, 0.0024547900000000, 0.0011591500000000 ] - [ -0.0007279800000000, -0.0007033800000000, -0.0000350800000000 ] - [ 0.0007576700000000, -0.0011850700000000, 0.0028449400000000 ] - [ -0.0009136700000000, -0.0002132800000000, -0.0005542700000000 ] - [ 0.0002321400000000, -0.0001956500000000, -0.0001041800000000 ] - [ -0.0003407100000000, -0.0002874900000000, -0.0002262400000000 ] - [ 0.0002706000000000, 0.0020676000000000, -0.0015173600000000 ] - [ -0.0008324300000000, -0.0001175400000000, 0.0000554900000000 ] - [ 0.0003707300000000, -0.0018401000000000, -0.0008818900000000 ] - [ -0.0007016100000000, 0.0006272600000000, 0.0000652000000000 ] - [ 0.0006288000000000, 0.0008129200000000, -0.0021026100000000 ] - [ -0.0007768000000000, 0.0003075900000000, 0.0005176200000000 ] - [ 0.0003302200000000, 0.0002683600000000, 0.0000897000000000 ] - [ -0.0002545200000000, 0.0002363400000000, 0.0002415700000000 ] - [ 0.0494243200000000, 0.0014169800000000, -0.0008552700000000 ] - [ -0.0020925000000000, -0.0002225500000000, -0.0003111300000000 ] - [ 0.0000881700000000, -0.0002350500000000, -0.0003527000000000 ] - [ -0.0011258400000000, -0.0002008800000000, -0.0003176600000000 ] - [ 0.0003476700000000, -0.0006281200000000, 0.0002154000000000 ] - [ 0.0006519000000000, 0.0001122300000000, 0.0004014400000000 ] - [ 0.0003522500000000, 0.0001514800000000, 0.0005765300000000 ] - [ 0.0006507600000000, -0.0005637500000000, 0.0001585700000000 ] - [ -0.0039480700000000, -0.0012927000000000, -0.0001163400000000 ] - [ -0.0044348000000000, 0.0018920100000000, 0.0007916700000000 ] - [ 0.0003982800000000, 0.0005474100000000, 0.0003173900000000 ] - [ 0.0006493900000000, -0.0000632200000000, 0.0003491200000000 ] - [ 0.0002579900000000, 0.0003578500000000, -0.0003014400000000 ] - [ -0.0012592200000000, 0.0001925600000000, -0.0003388100000000 ] - [ 0.0001493800000000, 0.0001529000000000, -0.0003833000000000 ] - [ -0.0011453600000000, 0.0002508500000000, -0.0003095100000000 ] - [ 0.0004394200000000, 0.0004483600000000, -0.0004895600000000 ] - [ -0.0006106700000000, -0.0004864400000000, 0.0002855700000000 ] - [ 0.0006597100000000, -0.0018677500000000, -0.0003778200000000 ] - [ -0.0005352700000000, -0.0001550200000000, 0.0002662900000000 ] - [ -0.0005139000000000, -0.0003679300000000, -0.0000463900000000 ] - [ 0.0005601700000000, 0.0000832300000000, -0.0019300900000000 ] - [ -0.0001799100000000, -0.0003202300000000, -0.0001900000000000 ] - [ 0.0003053200000000, -0.0003516300000000, -0.0002443600000000 ] - [ -0.0004644600000000, 0.0005169800000000, -0.0002916200000000 ] - [ 0.0002636800000000, -0.0012390900000000, 0.0010360200000000 ] - [ -0.0003534200000000, 0.0001640000000000, -0.0002728800000000 ] - [ 0.0003110900000000, 0.0013922500000000, 0.0002505000000000 ] - [ 0.0004201700000000, 0.0001271000000000, 0.0014659400000000 ] - [ -0.0006004300000000, 0.0003233300000000, 0.0000764400000000 ] - [ 0.0001945000000000, 0.0003186900000000, 0.0002515900000000 ] - [ -0.0003054500000000, 0.0003479300000000, 0.0001857200000000 ] - [ -0.0025012100000000, 0.0006513100000000, 0.0000896300000000 ] - [ 0.0007044100000000, 0.0001328300000000, 0.0000049300000000 ] - [ -0.0006716700000000, 0.0003703100000000, -0.0000557500000000 ] - [ 0.0006006900000000, 0.0000722700000000, 0.0000239700000000 ] - [ 0.0000417600000000, 0.0002650100000000, -0.0000480000000000 ] - [ -0.0000496500000000, 0.0000848300000000, 0.0000236100000000 ] - [ -0.0001965000000000, 0.0000814400000000, -0.0000138400000000 ] - [ -0.0002135000000000, 0.0001955500000000, -0.0000267500000000 ] - [ 0.0001357900000000, 0.0005567600000000, -0.0002057300000000 ] - [ 0.0004045400000000, -0.0008234400000000, 0.0000625000000000 ] - [ 0.0000799400000000, -0.0008123800000000, 0.0001641800000000 ] - [ 0.0002135000000000, 0.0003397800000000, -0.0000891600000000 ] - [ -0.0006293700000000, -0.0002458200000000, -0.0000410500000000 ] - [ 0.0006322000000000, -0.0000942100000000, 0.0000316300000000 ] - [ -0.0000161000000000, -0.0001553400000000, 0.0000091400000000 ] - [ 0.0004290700000000, -0.0001258400000000, 0.0000223700000000 ] - [ 0.0002246700000000, 0.0007789800000000, -0.0007255500000000 ] - [ 0.0004983800000000, -0.0004121100000000, 0.0004378800000000 ] - [ 0.0000010000000000, -0.0001698700000000, -0.0002517900000000 ] - [ -0.0000221800000000, 0.0002650100000000, -0.0000445100000000 ] - [ -0.0014853400000000, -0.0001078800000000, -0.0001457600000000 ] - [ 0.0006065300000000, 0.0001250100000000, 0.0002336500000000 ] - [ -0.0002213400000000, 0.0001293700000000, 0.0001370700000000 ] - [ 0.0004006400000000, 0.0000438900000000, 0.0001998100000000 ] - [ -0.0021654900000000, 0.0000653300000000, -0.0005034900000000 ] - [ 0.0006001600000000, -0.0000579300000000, 0.0001789600000000 ] - [ -0.0003422400000000, -0.0000030900000000, 0.0001440600000000 ] - [ 0.0003931700000000, -0.0001102200000000, 0.0001620700000000 ] - [ 0.0002959900000000, 0.0002515100000000, 0.0003487400000000 ] - [ 0.0002431900000000, -0.0002940800000000, -0.0004967500000000 ] - [ -0.0000643700000000, -0.0002393900000000, -0.0000932100000000 ] - [ -0.0000247200000000, 0.0000815400000000, -0.0002462900000000 ] - [ -0.0002238900000000, 0.0004535200000000, -0.0004049200000000 ] - [ 0.0002874000000000, 0.0000239700000000, -0.0001661300000000 ] - [ -0.0001696400000000, 0.0000846500000000, -0.0005047700000000 ] - [ 0.0002164900000000, 0.0002464600000000, -0.0002236300000000 ] - [ -0.0130691100000000, 0.0030519000000000, 0.0043575000000000 ] - [ 0.0009646300000000, 0.0004744800000000, 0.0005725800000000 ] - [ -0.0002084500000000, 0.0002422000000000, 0.0003050500000000 ] - [ 0.0001507400000000, 0.0000972300000000, 0.0003216300000000 ] - [ -0.0002992800000000, -0.0003549300000000, 0.0004038200000000 ] - [ 0.0002125400000000, -0.0000572300000000, 0.0001715200000000 ] - [ -0.0001858200000000, -0.0000512100000000, 0.0004614300000000 ] - [ 0.0001447000000000, -0.0002723600000000, 0.0002382200000000 ] - [ -0.0051302300000000, -0.0042401800000000, -0.0027546500000000 ] - [ 0.0009003200000000, -0.0002714400000000, -0.0005349600000000 ] - [ -0.0001582900000000, -0.0003563600000000, -0.0003188400000000 ] - [ 0.0002450800000000, -0.0000209400000000, -0.0003184900000000 ] - [ -0.0023888200000000, -0.0010032200000000, 0.0014107100000000 ] - [ 0.0004247500000000, -0.0000090400000000, -0.0001914700000000 ] - [ -0.0005532800000000, -0.0001606200000000, -0.0001261600000000 ] - [ 0.0002280000000000, 0.0000611000000000, -0.0001699900000000 ] - [ 0.0004986700000000, -0.0005274100000000, -0.0006108900000000 ] - [ 0.0004399200000000, 0.0002797200000000, 0.0004994400000000 ] - [ 0.0000704700000000, 0.0002022100000000, 0.0001174400000000 ] - [ 0.0000934800000000, -0.0001534800000000, 0.0001826700000000 ] - [ 0.0006792900000000, -0.0004095900000000, 0.0009481300000000 ] - [ 0.0009408600000000, 0.0003274100000000, -0.0005493700000000 ] - [ 0.0001577500000000, 0.0001949000000000, 0.0002092300000000 ] - [ 0.0001597000000000, -0.0001560800000000, 0.0000630700000000 ] - [ -0.0011027400000000, 0.0002674200000000, 0.0002461800000000 ] - [ 0.0003514500000000, -0.0000822500000000, -0.0002379700000000 ] - [ -0.0004280800000000, -0.0001008800000000, -0.0000638800000000 ] - [ 0.0002311700000000, 0.0000205800000000, -0.0002103000000000 ] - [ -0.0004408900000000, -0.0005489800000000, -0.0003246800000000 ] - [ 0.0003658600000000, -0.0001738000000000, -0.0004656200000000 ] - [ -0.0003298700000000, -0.0002779200000000, -0.0002678100000000 ] - [ 0.0003023200000000, -0.0003220600000000, -0.0004506200000000 ] - [ 0.0011492100000000, -0.0005585300000000, 0.0003495800000000 ] - [ -0.0153190700000000, -0.0048347500000000, -0.0043041300000000 ] - [ 0.0003016300000000, -0.0002752400000000, 0.0003927900000000 ] - [ -0.0002818300000000, -0.0004068400000000, 0.0004554200000000 ] - [ 0.0003833000000000, 0.0002423900000000, 0.0004650700000000 ] - [ -0.0003837400000000, 0.0004412700000000, 0.0002919700000000 ] - [ 0.0002979500000000, 0.0003966200000000, 0.0004494500000000 ] - [ -0.0002817100000000, 0.0002026900000000, 0.0002728900000000 ] - [ -0.0054474600000000, 0.0044429800000000, 0.0021024500000000 ] - [ 0.0010141600000000, 0.0003784800000000, -0.0002620100000000 ] - [ -0.0003879200000000, 0.0004986100000000, -0.0004027100000000 ] - [ 0.0003061700000000, 0.0001815900000000, -0.0004045500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016019900000000, 0.0017218800000000, -0.0005979000000000 ] - [ -0.0002130400000000, -0.0001706000000000, -0.0000292600000000 ] - [ -0.0024333400000000, 0.0009612100000000, 0.0025346500000000 ] - [ 0.0003221500000000, -0.0003090200000000, 0.0002356100000000 ] - [ 0.0010962900000000, -0.0030091400000000, -0.0005647100000000 ] - [ -0.0000628700000000, -0.0006349300000000, -0.0001241700000000 ] - [ -0.0001257500000000, 0.0006835500000000, -0.0000800400000000 ] - [ 0.0000071900000000, 0.0000589800000000, -0.0001369400000000 ] - [ -0.0029665600000000, 0.0014232900000000, -0.0031826500000000 ] - [ 0.0001774300000000, 0.0000935700000000, -0.0002612000000000 ] - [ 0.0006306700000000, 0.0021708000000000, 0.0007460000000000 ] - [ -0.0003558200000000, 0.0004908700000000, -0.0000565900000000 ] - [ -0.0004952800000000, -0.0021206000000000, 0.0014843100000000 ] - [ -0.0000934500000000, -0.0001350900000000, 0.0001973500000000 ] - [ -0.0000150900000000, 0.0012029400000000, -0.0000911300000000 ] - [ 0.0001113600000000, 0.0005829000000000, 0.0001522600000000 ] - [ -0.0021801200000000, -0.0411044300000000, 0.0014708700000000 ] - [ -0.0005636400000000, -0.0005450500000000, -0.0003946600000000 ] - [ -0.0005473900000000, 0.0016285000000000, -0.0003580400000000 ] - [ -0.0005753600000000, 0.0000356600000000, -0.0003055200000000 ] - [ 0.0009316300000000, -0.0001278600000000, 0.0004219100000000 ] - [ 0.0002167800000000, -0.0001516900000000, 0.0004210000000000 ] - [ 0.0001530900000000, -0.0001293600000000, 0.0003364800000000 ] - [ 0.0008935100000000, -0.0001532300000000, 0.0003474100000000 ] - [ 0.0020636500000000, -0.0017000000000000, -0.0006689300000000 ] - [ -0.0011192400000000, -0.0020116600000000, -0.0009112700000000 ] - [ 0.0002371200000000, 0.0010674600000000, 0.0003714700000000 ] - [ 0.0008474000000000, 0.0008791900000000, 0.0003802900000000 ] - [ -0.0004226500000000, 0.0003349000000000, -0.0001647800000000 ] - [ -0.0005895700000000, 0.0001254400000000, -0.0003115100000000 ] - [ -0.0006285700000000, 0.0009460600000000, -0.0002682500000000 ] - [ -0.0005313500000000, 0.0003561100000000, -0.0002982500000000 ] - [ -0.0009962600000000, 0.0007783800000000, -0.0004197000000000 ] - [ 0.0000963200000000, -0.0002955600000000, 0.0001492400000000 ] - [ 0.0011665200000000, 0.0006402300000000, 0.0011636400000000 ] - [ -0.0002643600000000, -0.0003423900000000, 0.0002539700000000 ] - [ 0.0000466800000000, -0.0005633400000000, -0.0001783100000000 ] - [ -0.0002375600000000, -0.0013590100000000, -0.0001291100000000 ] - [ 0.0000304500000000, -0.0001475100000000, -0.0002000800000000 ] - [ 0.0000923100000000, 0.0000662100000000, -0.0002029100000000 ] - [ -0.0001223900000000, 0.0002241000000000, -0.0002762300000000 ] - [ 0.0018755800000000, 0.0010596400000000, -0.0015468100000000 ] - [ 0.0002201800000000, 0.0004743000000000, -0.0001681400000000 ] - [ -0.0002893700000000, 0.0014015700000000, 0.0002375500000000 ] - [ 0.0000613000000000, -0.0006630300000000, 0.0009993400000000 ] - [ 0.0000072700000000, 0.0001275100000000, 0.0002290300000000 ] - [ 0.0000141200000000, 0.0007548700000000, 0.0000970400000000 ] - [ -0.0001290100000000, 0.0005018500000000, 0.0001860800000000 ] - [ 0.0006581500000000, 0.0107829300000000, -0.0003858800000000 ] - [ 0.0001986500000000, 0.0002149100000000, 0.0000282300000000 ] - [ 0.0000971300000000, -0.0010637800000000, -0.0000821200000000 ] - [ 0.0002628100000000, 0.0000585800000000, 0.0000357700000000 ] - [ -0.0003032600000000, 0.0003527800000000, -0.0000157000000000 ] - [ -0.0001342900000000, 0.0003290800000000, -0.0000920600000000 ] - [ -0.0001698400000000, -0.0000801200000000, 0.0000026300000000 ] - [ -0.0002825700000000, -0.0000171700000000, -0.0000034600000000 ] - [ -0.0008286000000000, -0.0003790500000000, 0.0000806800000000 ] - [ 0.0003847200000000, -0.0002981700000000, 0.0000617100000000 ] - [ 0.0005823200000000, -0.0004596800000000, 0.0000020700000000 ] - [ -0.0006452100000000, -0.0002498700000000, -0.0000271200000000 ] - [ 0.0003699600000000, 0.0005278900000000, 0.0001467300000000 ] - [ 0.0002370500000000, -0.0000395700000000, -0.0000025400000000 ] - [ 0.0001515500000000, -0.0005360600000000, 0.0000649000000000 ] - [ 0.0002078000000000, -0.0002457800000000, 0.0000147000000000 ] - [ -0.0005015800000000, 0.0005772100000000, -0.0000676000000000 ] - [ 0.0000732900000000, 0.0003672000000000, 0.0000024200000000 ] - [ 0.0001255800000000, -0.0003599300000000, -0.0002378500000000 ] - [ -0.0003396700000000, -0.0001513800000000, -0.0002170800000000 ] - [ 0.0004143400000000, 0.0004996900000000, -0.0015620600000000 ] - [ 0.0001235300000000, 0.0001899800000000, 0.0001367900000000 ] - [ 0.0000739500000000, -0.0005117300000000, 0.0003362900000000 ] - [ 0.0001304800000000, -0.0000312400000000, 0.0001726600000000 ] - [ 0.0003818500000000, 0.0028044100000000, -0.0014071500000000 ] - [ 0.0001381300000000, 0.0000638000000000, 0.0001665100000000 ] - [ 0.0001028300000000, -0.0007191800000000, 0.0000513000000000 ] - [ 0.0001353100000000, -0.0002294500000000, 0.0001537500000000 ] - [ -0.0005724900000000, -0.0000929100000000, -0.0006645700000000 ] - [ 0.0002702800000000, -0.0000763100000000, -0.0004272400000000 ] - [ 0.0002271000000000, -0.0004185800000000, 0.0000891700000000 ] - [ -0.0003804100000000, -0.0002514400000000, -0.0000589900000000 ] - [ -0.0003085500000000, 0.0000510800000000, 0.0002077500000000 ] - [ 0.0000881900000000, 0.0002241900000000, -0.0003079200000000 ] - [ 0.0001768100000000, -0.0001547300000000, -0.0005683900000000 ] - [ -0.0000370300000000, 0.0001223300000000, -0.0003116500000000 ] - [ -0.0023774000000000, 0.0033854500000000, 0.0014846400000000 ] - [ -0.0000226900000000, 0.0005376000000000, 0.0004479100000000 ] - [ -0.0001311600000000, -0.0005183800000000, 0.0002529000000000 ] - [ -0.0000381000000000, -0.0000354600000000, 0.0002848900000000 ] - [ 0.0002355300000000, 0.0001333000000000, 0.0006718200000000 ] - [ -0.0000955000000000, -0.0000402100000000, 0.0002629600000000 ] - [ -0.0000945400000000, -0.0005618200000000, 0.0002249500000000 ] - [ 0.0000497800000000, -0.0003397000000000, 0.0003030900000000 ] - [ 0.0044974300000000, 0.0064394600000000, 0.0030019000000000 ] - [ 0.0001486600000000, -0.0000509000000000, -0.0003276100000000 ] - [ 0.0002406100000000, -0.0011042900000000, -0.0001684500000000 ] - [ -0.0000414800000000, -0.0003069000000000, -0.0002833100000000 ] - [ -0.0000520300000000, 0.0076019300000000, -0.0067394100000000 ] - [ -0.0000383900000000, 0.0001328900000000, -0.0001448500000000 ] - [ -0.0000085900000000, -0.0010081900000000, -0.0004060200000000 ] - [ -0.0000507600000000, -0.0000980200000000, -0.0001393900000000 ] - [ 0.0003463000000000, 0.0004092500000000, -0.0001885500000000 ] - [ -0.0001716800000000, 0.0001649800000000, 0.0000563600000000 ] - [ -0.0001259000000000, -0.0003573000000000, 0.0002831100000000 ] - [ 0.0001821200000000, -0.0001871000000000, 0.0001636000000000 ] - [ 0.0002854900000000, 0.0010341300000000, 0.0001589200000000 ] - [ -0.0000122100000000, 0.0005495300000000, 0.0001384200000000 ] - [ -0.0000292100000000, -0.0005538100000000, 0.0001788800000000 ] - [ 0.0001033700000000, -0.0003343000000000, 0.0001592100000000 ] - [ -0.0000466000000000, -0.0001573100000000, -0.0007829600000000 ] - [ -0.0000165400000000, 0.0000164900000000, -0.0001823200000000 ] - [ -0.0000195300000000, -0.0005361900000000, 0.0002096600000000 ] - [ -0.0000475700000000, -0.0000463000000000, -0.0001316500000000 ] - [ 0.0002726100000000, -0.0002805200000000, -0.0001248700000000 ] - [ -0.0001084800000000, -0.0002613100000000, -0.0004238600000000 ] - [ -0.0002078300000000, -0.0005280700000000, -0.0006015600000000 ] - [ 0.0001134700000000, -0.0003481200000000, -0.0004242600000000 ] - [ 0.0000229800000000, 0.0000449300000000, 0.0005159800000000 ] - [ 0.0036044100000000, 0.0036847800000000, 0.0023087200000000 ] - [ 0.0000335500000000, -0.0005348700000000, 0.0003964400000000 ] - [ 0.0000851100000000, -0.0009112000000000, 0.0003465700000000 ] - [ 0.0001253400000000, 0.0004446600000000, 0.0004006100000000 ] - [ -0.0002616300000000, 0.0005548400000000, 0.0006325900000000 ] - [ -0.0000960800000000, 0.0001395000000000, 0.0004112400000000 ] - [ 0.0000922100000000, 0.0000311000000000, 0.0003302500000000 ] - [ -0.0041009100000000, 0.0078061600000000, 0.0028511400000000 ] - [ -0.0001464000000000, 0.0004323300000000, -0.0004241300000000 ] - [ -0.0002786000000000, -0.0005134700000000, -0.0003823700000000 ] - [ 0.0001295900000000, 0.0001520300000000, -0.0004042900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0015159500000000, -0.0022440800000000, 0.0009112300000000 ] - [ 0.0003019100000000, -0.0003502700000000, 0.0003349500000000 ] - [ 0.0025061400000000, -0.0014830700000000, -0.0022154500000000 ] - [ -0.0002329700000000, -0.0002145500000000, 0.0000701300000000 ] - [ -0.0011858200000000, 0.0024898800000000, 0.0002509400000000 ] - [ -0.0000273900000000, 0.0001137900000000, -0.0001823900000000 ] - [ 0.0000353500000000, -0.0012048300000000, -0.0002241000000000 ] - [ -0.0000961500000000, -0.0005809300000000, -0.0001684200000000 ] - [ 0.0028639100000000, -0.0009011800000000, 0.0028550700000000 ] - [ -0.0002668400000000, 0.0004272600000000, -0.0000443400000000 ] - [ -0.0007263000000000, -0.0016469400000000, -0.0010554000000000 ] - [ 0.0002665400000000, 0.0000320700000000, -0.0002490500000000 ] - [ 0.0005872600000000, 0.0026466200000000, -0.0011772600000000 ] - [ 0.0001824300000000, 0.0006568500000000, 0.0001085500000000 ] - [ 0.0001029300000000, -0.0006801000000000, 0.0003957500000000 ] - [ -0.0000207300000000, -0.0000605700000000, 0.0001534000000000 ] - [ 0.0011454000000000, 0.0404891200000000, -0.0020775700000000 ] - [ -0.0005311600000000, 0.0000732400000000, -0.0002497900000000 ] - [ -0.0005470300000000, -0.0021019500000000, -0.0002862000000000 ] - [ -0.0005191000000000, -0.0005075900000000, -0.0003394600000000 ] - [ 0.0001617900000000, -0.0003426400000000, 0.0002236800000000 ] - [ 0.0008771300000000, -0.0003191100000000, 0.0002244500000000 ] - [ 0.0009397200000000, -0.0003444200000000, 0.0003075700000000 ] - [ 0.0002004600000000, -0.0003205100000000, 0.0002962500000000 ] - [ -0.0009674000000000, 0.0021792900000000, 0.0013159500000000 ] - [ 0.0022088200000000, 0.0024918700000000, 0.0015585300000000 ] - [ 0.0008546500000000, -0.0005947000000000, 0.0002732800000000 ] - [ 0.0002492800000000, -0.0004073200000000, 0.0002650800000000 ] - [ -0.0006711400000000, 0.0001347600000000, -0.0004766500000000 ] - [ -0.0005043100000000, 0.0003458400000000, -0.0003335800000000 ] - [ -0.0004653900000000, -0.0004725800000000, -0.0003775800000000 ] - [ -0.0005627200000000, 0.0001164800000000, -0.0003464200000000 ] - [ 0.0008831400000000, -0.0014484400000000, 0.0008363200000000 ] - [ -0.0002148700000000, -0.0003710800000000, 0.0002613800000000 ] - [ -0.0012765800000000, -0.0013048500000000, -0.0007447400000000 ] - [ 0.0001435300000000, -0.0003256900000000, 0.0001585600000000 ] - [ 0.0000738800000000, -0.0001040300000000, -0.0002342300000000 ] - [ 0.0003573300000000, 0.0006933600000000, -0.0002896400000000 ] - [ 0.0000893500000000, -0.0005205200000000, -0.0002119300000000 ] - [ 0.0000284800000000, -0.0007345600000000, -0.0002077200000000 ] - [ 0.0002417100000000, 0.0004419700000000, -0.0001366500000000 ] - [ -0.0017453800000000, -0.0003948000000000, 0.0011263600000000 ] - [ -0.0001006000000000, 0.0001937300000000, -0.0002434700000000 ] - [ 0.0004119000000000, -0.0007337200000000, -0.0006516500000000 ] - [ -0.0001828400000000, 0.0013326000000000, -0.0005845600000000 ] - [ -0.0001273400000000, 0.0005400200000000, 0.0001843800000000 ] - [ -0.0001330100000000, -0.0000870000000000, 0.0003129400000000 ] - [ 0.0000085500000000, 0.0001654100000000, 0.0002264600000000 ] - [ -0.0002865000000000, -0.0099319000000000, 0.0004064000000000 ] - [ 0.0002330700000000, 0.0000736000000000, 0.0000065600000000 ] - [ 0.0003385600000000, 0.0013590300000000, 0.0001190400000000 ] - [ 0.0001694400000000, 0.0002295200000000, -0.0000007500000000 ] - [ -0.0001286500000000, -0.0000646400000000, -0.0000192600000000 ] - [ -0.0002971400000000, -0.0000414000000000, 0.0000572600000000 ] - [ -0.0002614300000000, 0.0003682800000000, -0.0000376100000000 ] - [ -0.0001493400000000, 0.0003057900000000, -0.0000318400000000 ] - [ 0.0003977300000000, 0.0000896100000000, -0.0001152800000000 ] - [ -0.0008185000000000, 0.0000092200000000, -0.0000954200000000 ] - [ -0.0010099800000000, 0.0001721900000000, -0.0000377500000000 ] - [ 0.0002125300000000, -0.0000363800000000, -0.0000089100000000 ] - [ 0.0000612400000000, -0.0008164700000000, -0.0001132600000000 ] - [ 0.0001946200000000, -0.0002482900000000, 0.0000376700000000 ] - [ 0.0002798800000000, 0.0002475700000000, -0.0000304100000000 ] - [ 0.0002237200000000, -0.0000422400000000, 0.0000200700000000 ] - [ 0.0002577600000000, -0.0004153800000000, -0.0002452000000000 ] - [ -0.0003200800000000, -0.0002067100000000, -0.0003156600000000 ] - [ -0.0003695800000000, 0.0005225900000000, -0.0000757900000000 ] - [ 0.0000938400000000, 0.0003147800000000, -0.0000960000000000 ] - [ -0.0001694100000000, -0.0003301300000000, 0.0018689800000000 ] - [ 0.0001212800000000, -0.0000268000000000, 0.0001762600000000 ] - [ 0.0001722100000000, 0.0006749000000000, -0.0000250400000000 ] - [ 0.0001141500000000, 0.0001935000000000, 0.0001396600000000 ] - [ -0.0001439000000000, -0.0029567100000000, 0.0016923500000000 ] - [ 0.0001069200000000, -0.0002265000000000, 0.0001465000000000 ] - [ 0.0001420200000000, 0.0005568100000000, 0.0002630200000000 ] - [ 0.0001095300000000, 0.0000662800000000, 0.0001596000000000 ] - [ 0.0003266800000000, -0.0000711400000000, 0.0003505800000000 ] - [ -0.0005149900000000, -0.0000871500000000, 0.0001138800000000 ] - [ -0.0004704400000000, 0.0002550700000000, -0.0004006400000000 ] - [ 0.0001353100000000, 0.0000883900000000, -0.0002528000000000 ] - [ 0.0003573200000000, 0.0003021400000000, -0.0008122800000000 ] - [ -0.0000375900000000, 0.0001307700000000, -0.0002989000000000 ] - [ -0.0001262500000000, 0.0005106300000000, -0.0000398500000000 ] - [ 0.0000874600000000, 0.0002335900000000, -0.0002950600000000 ] - [ 0.0023198300000000, -0.0030348100000000, -0.0008687400000000 ] - [ -0.0000264200000000, -0.0001825200000000, 0.0001589800000000 ] - [ 0.0000816300000000, 0.0008738900000000, 0.0003530600000000 ] - [ -0.0000125400000000, 0.0003904400000000, 0.0003216100000000 ] - [ -0.0002880400000000, -0.0004861400000000, -0.0000648300000000 ] - [ 0.0000447700000000, -0.0003143900000000, 0.0003440000000000 ] - [ 0.0000447200000000, 0.0002057900000000, 0.0003825000000000 ] - [ -0.0001006800000000, -0.0000157700000000, 0.0003037700000000 ] - [ -0.0046247300000000, -0.0069201500000000, -0.0037376900000000 ] - [ -0.0000977500000000, -0.0003046400000000, -0.0002793500000000 ] - [ -0.0001892600000000, 0.0007482200000000, -0.0004380500000000 ] - [ 0.0000916700000000, -0.0000480700000000, -0.0003234000000000 ] - [ -0.0000846200000000, -0.0077321200000000, 0.0066950500000000 ] - [ -0.0000605400000000, -0.0001085900000000, -0.0001451400000000 ] - [ -0.0000897700000000, 0.0010310100000000, 0.0001140700000000 ] - [ -0.0000478500000000, 0.0001231100000000, -0.0001510000000000 ] - [ -0.0002476500000000, -0.0003809100000000, 0.0004811200000000 ] - [ 0.0002710500000000, -0.0001386400000000, 0.0002350900000000 ] - [ 0.0002252100000000, 0.0003814600000000, 0.0000064600000000 ] - [ -0.0000844700000000, 0.0002119500000000, 0.0001264500000000 ] - [ -0.0001862200000000, -0.0010585200000000, 0.0001309800000000 ] - [ 0.0001111400000000, -0.0005736900000000, 0.0001509800000000 ] - [ 0.0001282900000000, 0.0005286600000000, 0.0001117900000000 ] - [ -0.0000056600000000, 0.0003096200000000, 0.0001311700000000 ] - [ -0.0000518900000000, 0.0001322100000000, 0.0004944700000000 ] - [ -0.0000821500000000, -0.0000416300000000, -0.0001083100000000 ] - [ -0.0000805300000000, 0.0005115800000000, -0.0004976100000000 ] - [ -0.0000512500000000, 0.0000216100000000, -0.0001587300000000 ] - [ -0.0002827100000000, -0.0003250200000000, -0.0007087900000000 ] - [ 0.0000978400000000, -0.0003419400000000, -0.0004068600000000 ] - [ 0.0001969900000000, -0.0000746500000000, -0.0002299700000000 ] - [ -0.0001234200000000, -0.0002550800000000, -0.0004066500000000 ] - [ -0.0000140000000000, -0.0006481200000000, 0.0003137600000000 ] - [ -0.0035640200000000, -0.0043008300000000, -0.0014662100000000 ] - [ -0.0000221900000000, -0.0000688500000000, 0.0004339400000000 ] - [ -0.0000770900000000, 0.0003115400000000, 0.0004849100000000 ] - [ -0.0001153000000000, 0.0001595200000000, 0.0004303800000000 ] - [ 0.0002723000000000, 0.0000498900000000, 0.0001983700000000 ] - [ 0.0001060800000000, 0.0004637200000000, 0.0004194400000000 ] - [ -0.0000819200000000, 0.0005731900000000, 0.0005008000000000 ] - [ 0.0043071900000000, -0.0073732700000000, -0.0038068800000000 ] - [ 0.0001356600000000, 0.0001703800000000, -0.0004064600000000 ] - [ 0.0002653300000000, 0.0011140900000000, -0.0004460600000000 ] - [ -0.0001390100000000, 0.0004519100000000, -0.0004255400000000 ]- atom: 17 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ -0.0014999000000000, -0.0023384600000000, -0.0005788500000000 ] - [ 0.0000916300000000, -0.0003662600000000, -0.0000114800000000 ] - [ -0.0005240300000000, 0.0015476700000000, -0.0003342600000000 ] - [ 0.0001762700000000, -0.0001749300000000, 0.0001049100000000 ] - [ -0.0026982100000000, -0.0000538300000000, 0.0033885800000000 ] - [ 0.0001218100000000, -0.0002887500000000, -0.0000059200000000 ] - [ -0.0001015600000000, -0.0002969400000000, -0.0000374200000000 ] - [ -0.0000076300000000, -0.0002590100000000, -0.0001172700000000 ] - [ 0.0020204400000000, -0.0025356800000000, -0.0008452900000000 ] - [ -0.0001434200000000, 0.0001646400000000, -0.0002833700000000 ] - [ 0.0001936500000000, 0.0016409800000000, 0.0000130500000000 ] - [ -0.0001898400000000, 0.0003380600000000, -0.0001741600000000 ] - [ 0.0023081300000000, 0.0015289500000000, 0.0030999100000000 ] - [ -0.0001105900000000, 0.0002431600000000, 0.0003101000000000 ] - [ 0.0001580400000000, 0.0000884000000000, 0.0003212600000000 ] - [ -0.0000082900000000, 0.0002389600000000, 0.0002032400000000 ] - [ 0.0001438400000000, 0.0016507600000000, -0.0364915000000000 ] - [ -0.0005647800000000, -0.0003080100000000, -0.0004921300000000 ] - [ -0.0005180300000000, -0.0002729400000000, -0.0006327400000000 ] - [ -0.0005562200000000, -0.0002196000000000, -0.0003766900000000 ] - [ 0.0002961800000000, -0.0002523200000000, 0.0009086400000000 ] - [ 0.0007167700000000, -0.0002627700000000, 0.0006599900000000 ] - [ 0.0006516300000000, -0.0003333800000000, 0.0009094500000000 ] - [ 0.0004733700000000, -0.0003332300000000, 0.0006584000000000 ] - [ 0.0009829400000000, -0.0007576400000000, -0.0016600200000000 ] - [ 0.0000610700000000, -0.0009912700000000, -0.0010805400000000 ] - [ 0.0005578700000000, 0.0002857200000000, 0.0000917500000000 ] - [ 0.0005247200000000, 0.0002915500000000, 0.0001661700000000 ] - [ -0.0005743700000000, 0.0000876500000000, 0.0024087100000000 ] - [ -0.0005380500000000, 0.0002252900000000, -0.0002161800000000 ] - [ -0.0004908400000000, 0.0001790900000000, 0.0005364200000000 ] - [ -0.0005714700000000, 0.0002123100000000, -0.0002349400000000 ] - [ 0.0007801600000000, -0.0011230600000000, -0.0003134100000000 ] - [ -0.0001420900000000, -0.0004148600000000, 0.0001003200000000 ] - [ 0.0002362200000000, 0.0005133000000000, 0.0001018400000000 ] - [ -0.0001474100000000, -0.0002766200000000, 0.0001676400000000 ] - [ -0.0000957700000000, -0.0003362800000000, -0.0000864500000000 ] - [ 0.0013155200000000, -0.0003801400000000, 0.0014564400000000 ] - [ 0.0000087300000000, -0.0003493900000000, -0.0001817100000000 ] - [ 0.0001156000000000, -0.0003390300000000, -0.0001523100000000 ] - [ 0.0001777600000000, 0.0002405000000000, -0.0003070400000000 ] - [ -0.0013452500000000, -0.0010435600000000, -0.0005214300000000 ] - [ 0.0001515800000000, 0.0003822000000000, -0.0002360600000000 ] - [ -0.0000731700000000, 0.0008842600000000, -0.0001035500000000 ] - [ -0.0010925400000000, 0.0008577000000000, 0.0016571300000000 ] - [ 0.0000726100000000, 0.0003457100000000, 0.0003204600000000 ] - [ -0.0001274300000000, 0.0002675900000000, 0.0003033500000000 ] - [ -0.0000248200000000, 0.0003153900000000, 0.0002430100000000 ] - [ 0.0001173100000000, 0.0001826900000000, 0.0024126700000000 ] - [ 0.0002078700000000, 0.0001363700000000, 0.0000894000000000 ] - [ 0.0002162200000000, 0.0001954200000000, 0.0007417600000000 ] - [ 0.0002350600000000, 0.0001400000000000, 0.0000831200000000 ] - [ -0.0002099300000000, 0.0001832900000000, -0.0008639500000000 ] - [ -0.0002528900000000, 0.0001872400000000, -0.0003361800000000 ] - [ -0.0001755200000000, 0.0001482500000000, -0.0001667300000000 ] - [ -0.0002246000000000, 0.0001569500000000, -0.0000843300000000 ] - [ -0.0004810500000000, -0.0003766100000000, 0.0005740800000000 ] - [ 0.0000274900000000, -0.0001981900000000, 0.0002018100000000 ] - [ -0.0002041300000000, -0.0002842900000000, 0.0005208500000000 ] - [ -0.0002376300000000, -0.0002159900000000, 0.0002095700000000 ] - [ 0.0001705300000000, -0.0001304400000000, -0.0016970400000000 ] - [ 0.0002108300000000, -0.0001415600000000, -0.0000721100000000 ] - [ 0.0002107000000000, -0.0001067000000000, -0.0001599600000000 ] - [ 0.0002164100000000, -0.0001411300000000, -0.0000229600000000 ] - [ 0.0005977900000000, 0.0003348700000000, -0.0000385500000000 ] - [ -0.0004535000000000, 0.0002242700000000, -0.0000589700000000 ] - [ 0.0000072500000000, -0.0000304300000000, -0.0001287300000000 ] - [ -0.0001971300000000, 0.0000190700000000, -0.0001541300000000 ] - [ 0.0005829100000000, -0.0016597700000000, -0.0022068800000000 ] - [ 0.0001118600000000, 0.0000630500000000, 0.0001299800000000 ] - [ 0.0000615300000000, 0.0003995600000000, -0.0000119200000000 ] - [ 0.0001233600000000, 0.0000878700000000, 0.0001507600000000 ] - [ -0.0004282800000000, -0.0022988500000000, 0.0092061500000000 ] - [ 0.0001240200000000, -0.0000742300000000, 0.0001853500000000 ] - [ 0.0001438400000000, -0.0001818600000000, 0.0002166600000000 ] - [ 0.0001227400000000, -0.0000999600000000, 0.0001614200000000 ] - [ -0.0005465500000000, -0.0003998100000000, -0.0004547700000000 ] - [ 0.0001633500000000, -0.0001920100000000, -0.0002949700000000 ] - [ -0.0003489300000000, 0.0001158500000000, -0.0003180400000000 ] - [ 0.0000240600000000, 0.0000056900000000, -0.0002200000000000 ] - [ 0.0002746200000000, 0.0006350800000000, -0.0011447000000000 ] - [ -0.0000084200000000, 0.0002018100000000, -0.0003489900000000 ] - [ 0.0001842600000000, -0.0000428300000000, -0.0006678400000000 ] - [ 0.0000173600000000, 0.0001625900000000, -0.0003617800000000 ] - [ -0.0049841100000000, 0.0017148600000000, 0.0038696900000000 ] - [ -0.0000959500000000, 0.0002784200000000, 0.0004227000000000 ] - [ -0.0000081600000000, 0.0003700700000000, 0.0005022200000000 ] - [ -0.0000217000000000, 0.0001625500000000, 0.0003465900000000 ] - [ -0.0005135200000000, 0.0003192600000000, -0.0006266500000000 ] - [ 0.0000119100000000, -0.0001588500000000, 0.0002342100000000 ] - [ -0.0000560000000000, -0.0001952700000000, 0.0000152500000000 ] - [ -0.0000160900000000, -0.0001795300000000, 0.0002333700000000 ] - [ 0.0031132900000000, 0.0034144500000000, 0.0035087600000000 ] - [ 0.0000502100000000, -0.0001607600000000, -0.0002365100000000 ] - [ 0.0000288400000000, 0.0000153000000000, -0.0001097500000000 ] - [ 0.0000196800000000, -0.0001858200000000, -0.0002568400000000 ] - [ -0.0002160600000000, -0.0062372400000000, 0.0093257800000000 ] - [ -0.0000604100000000, 0.0000366900000000, -0.0001191200000000 ] - [ -0.0000986900000000, -0.0001149000000000, -0.0000154400000000 ] - [ -0.0000581200000000, -0.0000109700000000, -0.0001344100000000 ] - [ 0.0004810500000000, -0.0003617200000000, -0.0001518000000000 ] - [ -0.0001682000000000, -0.0001209000000000, 0.0000313900000000 ] - [ 0.0002507400000000, 0.0001797600000000, -0.0000426300000000 ] - [ -0.0000123300000000, 0.0000556500000000, 0.0001147300000000 ] - [ -0.0008214000000000, 0.0001006600000000, 0.0003895600000000 ] - [ 0.0004005000000000, 0.0000680800000000, 0.0002560400000000 ] - [ -0.0000469700000000, -0.0001245500000000, 0.0001897700000000 ] - [ 0.0001142400000000, -0.0000737500000000, 0.0001580200000000 ] - [ -0.0000284000000000, -0.0006834100000000, -0.0007112400000000 ] - [ -0.0000343900000000, -0.0000309500000000, -0.0001788700000000 ] - [ -0.0000768300000000, 0.0005059000000000, -0.0005398100000000 ] - [ -0.0000479100000000, -0.0000085000000000, -0.0001638000000000 ] - [ -0.0002098900000000, -0.0000506800000000, -0.0009889400000000 ] - [ 0.0000517200000000, -0.0002782400000000, -0.0005000700000000 ] - [ -0.0001233900000000, -0.0003700300000000, -0.0007052600000000 ] - [ -0.0000207800000000, -0.0002969200000000, -0.0004871700000000 ] - [ 0.0001302800000000, -0.0002027500000000, 0.0006080200000000 ] - [ 0.0047589200000000, 0.0017695600000000, 0.0040443600000000 ] - [ 0.0000154900000000, -0.0003100700000000, 0.0004740000000000 ] - [ -0.0000051200000000, -0.0002102100000000, 0.0005646300000000 ] - [ -0.0000509900000000, 0.0003230700000000, 0.0002906100000000 ] - [ 0.0002812000000000, 0.0005608300000000, -0.0002929900000000 ] - [ 0.0000149900000000, 0.0003122800000000, 0.0003259000000000 ] - [ -0.0000049700000000, 0.0003303500000000, 0.0002115500000000 ] - [ -0.0024792800000000, 0.0035461400000000, 0.0033263700000000 ] - [ -0.0000331500000000, 0.0003166200000000, -0.0003145200000000 ] - [ -0.0000018000000000, 0.0004502900000000, -0.0002304200000000 ] - [ -0.0000021300000000, 0.0003081200000000, -0.0003633800000000 ]- atom: 17 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ 0.0015895600000000, 0.0018143800000000, 0.0008874200000000 ] - [ -0.0000043700000000, -0.0001549000000000, 0.0003169200000000 ] - [ 0.0006117300000000, -0.0020680700000000, 0.0006239700000000 ] - [ -0.0000881600000000, -0.0003469400000000, 0.0001988500000000 ] - [ 0.0025841200000000, -0.0004728100000000, -0.0036845300000000 ] - [ -0.0002057900000000, -0.0002326000000000, -0.0003037900000000 ] - [ 0.0000136300000000, -0.0002239000000000, -0.0002710100000000 ] - [ -0.0000827100000000, -0.0002627800000000, -0.0001902000000000 ] - [ -0.0021147200000000, 0.0030734300000000, 0.0005537100000000 ] - [ 0.0000535600000000, 0.0003573600000000, -0.0000217300000000 ] - [ -0.0002839600000000, -0.0011205000000000, -0.0003192000000000 ] - [ 0.0000997800000000, 0.0001840400000000, -0.0001319600000000 ] - [ -0.0022366700000000, -0.0010168500000000, -0.0028069400000000 ] - [ 0.0001999900000000, 0.0002785300000000, -0.0000017800000000 ] - [ -0.0000694900000000, 0.0004343900000000, -0.0000136400000000 ] - [ 0.0000972400000000, 0.0002828000000000, 0.0001033000000000 ] - [ -0.0010825900000000, -0.0019123400000000, 0.0360651300000000 ] - [ -0.0005407200000000, -0.0001629500000000, -0.0001530200000000 ] - [ -0.0005854700000000, -0.0002007000000000, -0.0000127800000000 ] - [ -0.0005492000000000, -0.0002527100000000, -0.0002687700000000 ] - [ 0.0008084800000000, -0.0002201900000000, -0.0002643000000000 ] - [ 0.0003898000000000, -0.0002110200000000, -0.0000145400000000 ] - [ 0.0004507600000000, -0.0001374800000000, -0.0002657000000000 ] - [ 0.0006339800000000, -0.0001360700000000, -0.0000144600000000 ] - [ 0.0001263400000000, 0.0012346200000000, 0.0023092100000000 ] - [ 0.0010331200000000, 0.0014689700000000, 0.0017293300000000 ] - [ 0.0005476300000000, 0.0001850900000000, 0.0005531300000000 ] - [ 0.0005789100000000, 0.0001784400000000, 0.0004793400000000 ] - [ -0.0005329600000000, 0.0003932300000000, -0.0030447800000000 ] - [ -0.0005671200000000, 0.0002467300000000, -0.0004299100000000 ] - [ -0.0006142900000000, 0.0002897800000000, -0.0011841700000000 ] - [ -0.0005336600000000, 0.0002595000000000, -0.0004108500000000 ] - [ -0.0008963300000000, 0.0004501800000000, 0.0007251000000000 ] - [ 0.0000189500000000, -0.0002555500000000, 0.0003164000000000 ] - [ -0.0003523100000000, -0.0011781600000000, 0.0003048200000000 ] - [ 0.0000282800000000, -0.0003914600000000, 0.0002478300000000 ] - [ 0.0002156800000000, -0.0003320100000000, -0.0003305700000000 ] - [ -0.0011880500000000, -0.0003138500000000, -0.0018475600000000 ] - [ 0.0001112800000000, -0.0003192000000000, -0.0002351900000000 ] - [ 0.0000027800000000, -0.0003266700000000, -0.0002655800000000 ] - [ -0.0000587200000000, 0.0004285700000000, -0.0001080000000000 ] - [ 0.0014684800000000, 0.0017168900000000, 0.0001143100000000 ] - [ -0.0000321800000000, 0.0002854700000000, -0.0001818900000000 ] - [ 0.0001934500000000, -0.0002175600000000, -0.0003118400000000 ] - [ 0.0009831300000000, -0.0001982200000000, -0.0012377100000000 ] - [ -0.0001940900000000, 0.0003234400000000, 0.0000949500000000 ] - [ 0.0000069800000000, 0.0004038800000000, 0.0001129900000000 ] - [ -0.0000960100000000, 0.0003539500000000, 0.0001720700000000 ] - [ 0.0002868300000000, 0.0000895700000000, -0.0023774900000000 ] - [ 0.0002077500000000, 0.0001492800000000, -0.0000540000000000 ] - [ 0.0001966000000000, 0.0000908500000000, -0.0007072700000000 ] - [ 0.0001824500000000, 0.0001454900000000, -0.0000471200000000 ] - [ -0.0002026400000000, 0.0001030700000000, 0.0008287200000000 ] - [ -0.0001774200000000, 0.0001031300000000, 0.0002874600000000 ] - [ -0.0002395600000000, 0.0001370300000000, 0.0001303100000000 ] - [ -0.0001890400000000, 0.0001273300000000, 0.0000507700000000 ] - [ 0.0000650400000000, 0.0000913600000000, -0.0006109700000000 ] - [ -0.0004400500000000, -0.0000884900000000, -0.0002397000000000 ] - [ -0.0002114100000000, -0.0000000300000000, -0.0005589000000000 ] - [ -0.0001741300000000, -0.0000670900000000, -0.0002479400000000 ] - [ 0.0002563300000000, -0.0001531500000000, 0.0017225800000000 ] - [ 0.0002049400000000, -0.0001438500000000, 0.0001080900000000 ] - [ 0.0002038500000000, -0.0001784400000000, 0.0001987400000000 ] - [ 0.0001993900000000, -0.0001440200000000, 0.0000591400000000 ] - [ -0.0008197300000000, -0.0001733700000000, -0.0002740400000000 ] - [ 0.0002248200000000, -0.0000541400000000, -0.0002459900000000 ] - [ -0.0002297400000000, 0.0001936900000000, -0.0001835200000000 ] - [ -0.0000216800000000, 0.0001441200000000, -0.0001589900000000 ] - [ -0.0003439500000000, 0.0017935400000000, 0.0025117400000000 ] - [ 0.0001116100000000, 0.0000992900000000, 0.0001824300000000 ] - [ 0.0001567200000000, -0.0002354100000000, 0.0003239400000000 ] - [ 0.0001003700000000, 0.0000756700000000, 0.0001609700000000 ] - [ 0.0006176000000000, 0.0023063100000000, -0.0093765800000000 ] - [ 0.0000998500000000, -0.0000885700000000, 0.0001261300000000 ] - [ 0.0000794700000000, 0.0000203200000000, 0.0000948300000000 ] - [ 0.0001013400000000, -0.0000614300000000, 0.0001509500000000 ] - [ 0.0003243000000000, 0.0002381600000000, 0.0001417600000000 ] - [ -0.0003844400000000, 0.0000284700000000, -0.0000188000000000 ] - [ 0.0001269200000000, -0.0002789300000000, 0.0000052400000000 ] - [ -0.0002476100000000, -0.0001670800000000, -0.0000936900000000 ] - [ -0.0002362000000000, -0.0002833700000000, 0.0005381700000000 ] - [ 0.0000488800000000, 0.0001500400000000, -0.0002602400000000 ] - [ -0.0001415500000000, 0.0003917700000000, 0.0000587800000000 ] - [ 0.0000225200000000, 0.0001888200000000, -0.0002479100000000 ] - [ 0.0048676100000000, -0.0013417800000000, -0.0032537900000000 ] - [ 0.0000587000000000, 0.0000737500000000, 0.0001871500000000 ] - [ -0.0000323700000000, -0.0000175600000000, 0.0001070100000000 ] - [ -0.0000188000000000, 0.0001894900000000, 0.0002624500000000 ] - [ 0.0004749900000000, -0.0006731500000000, 0.0012367800000000 ] - [ -0.0000527300000000, -0.0001923300000000, 0.0003744400000000 ] - [ 0.0000161500000000, -0.0001556100000000, 0.0005944400000000 ] - [ -0.0000248300000000, -0.0001714000000000, 0.0003758100000000 ] - [ -0.0031374700000000, -0.0038269200000000, -0.0041354000000000 ] - [ -0.0000086200000000, -0.0001912900000000, -0.0003745900000000 ] - [ 0.0000103300000000, -0.0003650200000000, -0.0005025300000000 ] - [ 0.0000209500000000, -0.0001650400000000, -0.0003536000000000 ] - [ 0.0000327600000000, 0.0059645100000000, -0.0093079400000000 ] - [ -0.0000595900000000, -0.0000085500000000, -0.0001713600000000 ] - [ -0.0000254400000000, 0.0001470200000000, -0.0002737100000000 ] - [ -0.0000627000000000, 0.0000406100000000, -0.0001560200000000 ] - [ -0.0003591100000000, 0.0003910900000000, 0.0004450000000000 ] - [ 0.0002786200000000, 0.0001405700000000, 0.0002633500000000 ] - [ -0.0001295400000000, -0.0001502600000000, 0.0003328500000000 ] - [ 0.0001357000000000, -0.0000242700000000, 0.0001758100000000 ] - [ 0.0009472900000000, -0.0001297400000000, -0.0001016600000000 ] - [ -0.0002799100000000, -0.0000971500000000, 0.0000317900000000 ] - [ 0.0001676900000000, 0.0000969800000000, 0.0000998400000000 ] - [ 0.0000071500000000, 0.0000453000000000, 0.0001315200000000 ] - [ -0.0000933600000000, 0.0006573300000000, 0.0004214200000000 ] - [ -0.0000858300000000, 0.0000020900000000, -0.0001120300000000 ] - [ -0.0000434500000000, -0.0005382800000000, 0.0002475900000000 ] - [ -0.0000727100000000, -0.0000207000000000, -0.0001271500000000 ] - [ 0.0001911100000000, -0.0005171500000000, 0.0001490500000000 ] - [ -0.0000723700000000, -0.0003181900000000, -0.0003352600000000 ] - [ 0.0000997600000000, -0.0002322800000000, -0.0001229300000000 ] - [ 0.0000002200000000, -0.0002991300000000, -0.0003459600000000 ] - [ -0.0001095400000000, -0.0003937100000000, 0.0002239700000000 ] - [ -0.0046873200000000, -0.0023568500000000, -0.0032075900000000 ] - [ 0.0000053100000000, -0.0002830100000000, 0.0003588100000000 ] - [ 0.0000272600000000, -0.0003873400000000, 0.0002623800000000 ] - [ 0.0000730000000000, 0.0002729000000000, 0.0005429800000000 ] - [ -0.0002628300000000, 0.0000335500000000, 0.0011196800000000 ] - [ 0.0000066500000000, 0.0002835200000000, 0.0005077100000000 ] - [ 0.0000255300000000, 0.0002649400000000, 0.0006205700000000 ] - [ 0.0025006800000000, -0.0029914700000000, -0.0041546500000000 ] - [ 0.0000123200000000, 0.0002783400000000, -0.0005198300000000 ] - [ -0.0000184800000000, 0.0001498400000000, -0.0006059400000000 ] - [ -0.0000192600000000, 0.0002882700000000, -0.0004704200000000 ]- atom: 33 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ 0.0030508100000000, -0.0000907100000000, -0.0000047000000000 ] - [ 0.0025979300000000, -0.0005413300000000, 0.0003139000000000 ] - [ 0.0001121200000000, -0.0003123200000000, 0.0001690000000000 ] - [ 0.0001036700000000, -0.0001698300000000, 0.0001474200000000 ] - [ 0.0005863000000000, -0.0009125200000000, -0.0007034500000000 ] - [ 0.0006790400000000, 0.0004423800000000, 0.0003220500000000 ] - [ 0.0005320000000000, 0.0004946600000000, -0.0003786100000000 ] - [ 0.0004105500000000, -0.0009815100000000, -0.0000170100000000 ] - [ -0.0000051800000000, 0.0002371700000000, -0.0001124700000000 ] - [ 0.0000072600000000, 0.0003226500000000, -0.0001817200000000 ] - [ 0.0006034000000000, 0.0002418900000000, 0.0006178900000000 ] - [ 0.0006011400000000, 0.0000287300000000, -0.0008906800000000 ] - [ 0.0001079700000000, 0.0000821400000000, 0.0002025800000000 ] - [ 0.0001638700000000, 0.0004437400000000, 0.0001016100000000 ] - [ 0.0001944500000000, 0.0004490300000000, 0.0001131500000000 ] - [ 0.0001380100000000, 0.0000869000000000, 0.0001624500000000 ] - [ -0.0010339300000000, -0.0011742600000000, 0.0005109200000000 ] - [ -0.0000425700000000, -0.0000795900000000, -0.0004004200000000 ] - [ -0.0012522200000000, 0.0009857400000000, -0.0000323200000000 ] - [ -0.0000573600000000, -0.0004400400000000, -0.0004094600000000 ] - [ 0.0011382700000000, -0.0002221900000000, 0.0001691900000000 ] - [ 0.0000599400000000, 0.0000624800000000, 0.0015799600000000 ] - [ 0.0008046700000000, -0.0002063100000000, 0.0002725900000000 ] - [ 0.0003186200000000, -0.0002678200000000, 0.0003799900000000 ] - [ 0.0010888000000000, 0.0000544300000000, 0.0004432800000000 ] - [ 0.0003554100000000, 0.0020481500000000, -0.0010870600000000 ] - [ 0.0009796700000000, 0.0003956500000000, 0.0004160600000000 ] - [ 0.0003104600000000, -0.0001136600000000, 0.0001899800000000 ] - [ -0.0007885100000000, 0.0001626400000000, -0.0003902000000000 ] - [ -0.0002877300000000, 0.0003044500000000, -0.0002862800000000 ] - [ -0.0010138400000000, 0.0001131000000000, -0.0013602100000000 ] - [ 0.0000070300000000, 0.0001683700000000, -0.0001877100000000 ] - [ -0.0166815100000000, -0.0024349100000000, 0.0006174500000000 ] - [ 0.0003513700000000, -0.0003200700000000, 0.0002145000000000 ] - [ -0.0002831300000000, -0.0003292600000000, 0.0002182400000000 ] - [ 0.0001561600000000, -0.0003283700000000, 0.0002114600000000 ] - [ 0.0003552500000000, -0.0003463100000000, -0.0002052500000000 ] - [ -0.0007330000000000, -0.0002528000000000, -0.0001539100000000 ] - [ 0.0003553800000000, -0.0003287900000000, -0.0002053000000000 ] - [ -0.0007329500000000, -0.0004110000000000, -0.0001409100000000 ] - [ 0.0002448000000000, 0.0003351500000000, -0.0002060700000000 ] - [ -0.0001198100000000, 0.0003344400000000, -0.0002137200000000 ] - [ 0.0003816500000000, 0.0003429500000000, -0.0002040000000000 ] - [ -0.0008793200000000, 0.0002701300000000, -0.0003499900000000 ] - [ -0.0003352800000000, 0.0003149000000000, 0.0002061900000000 ] - [ 0.0001957000000000, 0.0003275800000000, 0.0002060300000000 ] - [ -0.0003223000000000, 0.0003520700000000, 0.0001917200000000 ] - [ 0.0001548900000000, 0.0003256400000000, 0.0002096200000000 ] - [ 0.0003261200000000, 0.0002226200000000, -0.0000060300000000 ] - [ 0.0001075100000000, 0.0001036700000000, 0.0000427100000000 ] - [ 0.0023086000000000, 0.0004391400000000, 0.0012093100000000 ] - [ -0.0001878300000000, 0.0002683300000000, 0.0001367900000000 ] - [ -0.0004118800000000, 0.0001791600000000, 0.0000772300000000 ] - [ -0.0000619000000000, 0.0000285300000000, -0.0002307100000000 ] - [ -0.0003699200000000, 0.0000694500000000, 0.0000517600000000 ] - [ -0.0000665800000000, 0.0003031400000000, -0.0001263700000000 ] - [ -0.0006185100000000, -0.0000651200000000, -0.0001877600000000 ] - [ 0.0010582800000000, -0.0003316200000000, -0.0005432200000000 ] - [ -0.0003002600000000, -0.0001387900000000, -0.0000488400000000 ] - [ -0.0001120000000000, -0.0001462300000000, 0.0000107000000000 ] - [ 0.0003945700000000, -0.0000422400000000, 0.0001330300000000 ] - [ 0.0000242000000000, -0.0002206300000000, -0.0000808000000000 ] - [ 0.0003226300000000, -0.0003520700000000, 0.0002896200000000 ] - [ 0.0000700200000000, -0.0001004400000000, -0.0000587400000000 ] - [ -0.0005204900000000, 0.0002309100000000, -0.0001484900000000 ] - [ 0.0024221500000000, 0.0016657400000000, 0.0005734900000000 ] - [ -0.0002873100000000, -0.0000198400000000, -0.0001829100000000 ] - [ 0.0000157400000000, 0.0002001000000000, -0.0001476600000000 ] - [ 0.0002867000000000, 0.0002744200000000, 0.0002265800000000 ] - [ -0.0000436600000000, -0.0000258100000000, 0.0001421100000000 ] - [ 0.0012184500000000, 0.0005413500000000, -0.0000584500000000 ] - [ -0.0002646700000000, 0.0002138100000000, 0.0000467100000000 ] - [ 0.0002270600000000, -0.0000015100000000, 0.0000477900000000 ] - [ 0.0000126200000000, -0.0001518500000000, 0.0001788700000000 ] - [ 0.0002829700000000, -0.0003117800000000, -0.0000854500000000 ] - [ -0.0000459500000000, 0.0000286800000000, 0.0001839000000000 ] - [ -0.0003147300000000, -0.0000084600000000, -0.0002078000000000 ] - [ 0.0000429100000000, -0.0001748500000000, -0.0000264000000000 ] - [ -0.0002065200000000, -0.0001167100000000, -0.0001530800000000 ] - [ -0.0000176700000000, -0.0000460000000000, -0.0001673000000000 ] - [ -0.0002243500000000, 0.0002420000000000, 0.0001064600000000 ] - [ -0.0002389300000000, 0.0001628500000000, -0.0006628200000000 ] - [ 0.0000297200000000, 0.0000862400000000, -0.0002382300000000 ] - [ 0.0000169900000000, 0.0002665000000000, -0.0003634600000000 ] - [ -0.0001563900000000, 0.0003957300000000, 0.0002076300000000 ] - [ -0.0002157600000000, -0.0001116300000000, 0.0003764600000000 ] - [ -0.0003041200000000, -0.0002675700000000, 0.0001652600000000 ] - [ -0.0001809600000000, 0.0005653900000000, 0.0004540800000000 ] - [ -0.0000266600000000, -0.0001249700000000, 0.0002987700000000 ] - [ -0.0000261800000000, -0.0002461900000000, 0.0003179800000000 ] - [ -0.0000809700000000, -0.0002350600000000, 0.0003043300000000 ] - [ -0.0000835000000000, -0.0001095800000000, 0.0002437000000000 ] - [ -0.0000990800000000, 0.0000251000000000, -0.0005047600000000 ] - [ -0.0002154200000000, -0.0004301300000000, -0.0001411900000000 ] - [ -0.0000019700000000, -0.0002586100000000, -0.0003438500000000 ] - [ 0.0000214300000000, -0.0001149100000000, -0.0002718200000000 ] - [ 0.0020771700000000, -0.0010852300000000, -0.0003766000000000 ] - [ -0.0004285100000000, -0.0001654700000000, -0.0001016100000000 ] - [ 0.0000841200000000, -0.0002151300000000, -0.0001661300000000 ] - [ -0.0002041800000000, 0.0001134000000000, -0.0001045500000000 ] - [ -0.0000942800000000, 0.0001188300000000, 0.0001734200000000 ] - [ 0.0001902500000000, -0.0001390200000000, 0.0001034300000000 ] - [ -0.0003389300000000, -0.0000891100000000, 0.0003160900000000 ] - [ -0.0002976200000000, 0.0006458200000000, -0.0004524400000000 ] - [ -0.0000485300000000, 0.0000644300000000, 0.0001186800000000 ] - [ 0.0001258000000000, -0.0002101000000000, 0.0003013800000000 ] - [ -0.0001117500000000, -0.0001163800000000, 0.0001289100000000 ] - [ 0.0001739200000000, 0.0002136300000000, 0.0002596800000000 ] - [ 0.0001038300000000, 0.0001167100000000, -0.0001658500000000 ] - [ -0.0002402000000000, -0.0000647800000000, -0.0000844000000000 ] - [ 0.0000491400000000, -0.0000532800000000, -0.0001361000000000 ] - [ -0.0001271900000000, 0.0000049500000000, -0.0001387200000000 ] - [ 0.0011202000000000, -0.0002875600000000, -0.0007301900000000 ] - [ -0.0003145300000000, -0.0003320200000000, -0.0004217800000000 ] - [ 0.0002164500000000, -0.0002750100000000, -0.0004174700000000 ] - [ -0.0001677300000000, -0.0003238000000000, -0.0004163000000000 ] - [ -0.0002493000000000, -0.0002639100000000, 0.0004105100000000 ] - [ 0.0005936000000000, -0.0004425200000000, 0.0004338900000000 ] - [ -0.0002768600000000, -0.0002737500000000, 0.0004055600000000 ] - [ 0.0009638000000000, -0.0011734000000000, 0.0001536400000000 ] - [ -0.0001559000000000, 0.0002819600000000, 0.0004198600000000 ] - [ 0.0002211500000000, 0.0003137600000000, 0.0004118300000000 ] - [ -0.0002732500000000, 0.0002589700000000, 0.0004248600000000 ] - [ 0.0004949500000000, 0.0003429300000000, 0.0003983500000000 ] - [ 0.0010257500000000, 0.0002479700000000, -0.0004409600000000 ] - [ -0.0002937600000000, 0.0003343400000000, -0.0004162200000000 ] - [ 0.0003244400000000, 0.0002932200000000, -0.0003835700000000 ] - [ -0.0002245300000000, 0.0003357200000000, -0.0004121300000000 ]- atom: 33 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ -0.0029917000000000, -0.0004321000000000, 0.0003086400000000 ] - [ -0.0024879500000000, 0.0000208900000000, -0.0000098000000000 ] - [ -0.0000241300000000, -0.0002074500000000, 0.0001340500000000 ] - [ -0.0000165500000000, -0.0003498100000000, 0.0001557800000000 ] - [ -0.0006773100000000, 0.0003946800000000, 0.0003987300000000 ] - [ -0.0007687400000000, -0.0009608900000000, -0.0006262500000000 ] - [ -0.0006215400000000, -0.0010146800000000, 0.0000744700000000 ] - [ -0.0005006700000000, 0.0004598700000000, -0.0002872300000000 ] - [ -0.0000846400000000, 0.0002834000000000, -0.0001920100000000 ] - [ -0.0000982800000000, 0.0001983300000000, -0.0001226900000000 ] - [ -0.0006937400000000, 0.0002776800000000, -0.0009240400000000 ] - [ -0.0006908600000000, 0.0004917600000000, 0.0005843200000000 ] - [ -0.0000196500000000, 0.0004386500000000, 0.0001004700000000 ] - [ -0.0000766300000000, 0.0000770600000000, 0.0002012700000000 ] - [ -0.0001062500000000, 0.0000716100000000, 0.0001900100000000 ] - [ -0.0000507000000000, 0.0004334700000000, 0.0001410800000000 ] - [ -0.0000676100000000, 0.0007050200000000, -0.0011593900000000 ] - [ -0.0010606600000000, -0.0003909900000000, -0.0002457700000000 ] - [ 0.0001555300000000, -0.0014595900000000, -0.0006136200000000 ] - [ -0.0010458000000000, -0.0000320800000000, -0.0002367000000000 ] - [ -0.0000373400000000, -0.0002490600000000, 0.0004758800000000 ] - [ 0.0010341100000000, -0.0005316300000000, -0.0009311500000000 ] - [ 0.0002964600000000, -0.0002647500000000, 0.0003720600000000 ] - [ 0.0007813300000000, -0.0002035200000000, 0.0002648300000000 ] - [ 0.0000118500000000, 0.0004187700000000, 0.0002013400000000 ] - [ 0.0007424800000000, -0.0015682400000000, 0.0017259200000000 ] - [ 0.0001215500000000, 0.0000756100000000, 0.0002285100000000 ] - [ 0.0007844300000000, 0.0005876500000000, 0.0004558000000000 ] - [ -0.0003143100000000, 0.0003091300000000, -0.0002557700000000 ] - [ -0.0008158000000000, 0.0001674100000000, -0.0003597800000000 ] - [ -0.0000840600000000, 0.0003607300000000, 0.0007150600000000 ] - [ -0.0011105900000000, 0.0003033300000000, -0.0004584700000000 ] - [ 0.0167679600000000, 0.0016313600000000, -0.0000515400000000 ] - [ -0.0004717200000000, -0.0003465600000000, 0.0001985100000000 ] - [ 0.0001622400000000, -0.0003367700000000, 0.0001965600000000 ] - [ -0.0002772800000000, -0.0003384100000000, 0.0002032900000000 ] - [ -0.0002365600000000, -0.0003208100000000, -0.0002104800000000 ] - [ 0.0008507900000000, -0.0004174300000000, -0.0002620800000000 ] - [ -0.0002365700000000, -0.0003388100000000, -0.0002106100000000 ] - [ 0.0008508700000000, -0.0002527600000000, -0.0002786900000000 ] - [ -0.0001262300000000, 0.0003323500000000, -0.0002096500000000 ] - [ 0.0002379700000000, 0.0003329700000000, -0.0002027700000000 ] - [ -0.0002644300000000, 0.0003206900000000, -0.0002138800000000 ] - [ 0.0009966300000000, 0.0003970700000000, -0.0000632400000000 ] - [ 0.0002136200000000, 0.0003515600000000, 0.0002084300000000 ] - [ -0.0003170100000000, 0.0003399600000000, 0.0002089300000000 ] - [ 0.0002010800000000, 0.0003159800000000, 0.0002235800000000 ] - [ -0.0002760700000000, 0.0003429500000000, 0.0002052500000000 ] - [ 0.0000892300000000, 0.0000642600000000, 0.0000409000000000 ] - [ 0.0003082300000000, 0.0001832000000000, -0.0000076700000000 ] - [ -0.0019737700000000, -0.0001799700000000, -0.0012470800000000 ] - [ 0.0006040500000000, 0.0000194400000000, -0.0001025700000000 ] - [ -0.0000058800000000, 0.0001071700000000, -0.0001133100000000 ] - [ -0.0003552200000000, 0.0002582400000000, 0.0001935600000000 ] - [ -0.0000480400000000, 0.0002177500000000, -0.0000875800000000 ] - [ -0.0003508300000000, -0.0000156600000000, 0.0000899100000000 ] - [ 0.0001995900000000, -0.0002221900000000, 0.0001516300000000 ] - [ -0.0014077700000000, 0.0000420000000000, 0.0004510000000000 ] - [ -0.0001181500000000, -0.0001474000000000, 0.0000128700000000 ] - [ -0.0003057600000000, -0.0001407300000000, -0.0000466700000000 ] - [ 0.0000199000000000, -0.0002439800000000, -0.0000986500000000 ] - [ 0.0003912000000000, -0.0000660000000000, 0.0001156800000000 ] - [ 0.0000924500000000, 0.0000660200000000, -0.0002550400000000 ] - [ 0.0003453800000000, -0.0001854500000000, 0.0000938200000000 ] - [ 0.0002935700000000, -0.0000704000000000, -0.0001631700000000 ] - [ -0.0025525300000000, -0.0014225000000000, -0.0008552500000000 ] - [ 0.0000594200000000, 0.0001816600000000, -0.0001287700000000 ] - [ -0.0002425800000000, -0.0000384000000000, -0.0001629800000000 ] - [ -0.0000617200000000, -0.0001134100000000, 0.0000825100000000 ] - [ 0.0002691400000000, 0.0001873000000000, 0.0001670400000000 ] - [ -0.0010452600000000, -0.0004232800000000, 0.0003972200000000 ] - [ 0.0004892200000000, -0.0000514100000000, 0.0002619200000000 ] - [ -0.0000024600000000, -0.0001596200000000, 0.0002624300000000 ] - [ 0.0002130600000000, -0.0000099300000000, 0.0001310300000000 ] - [ -0.0000578800000000, 0.0001511700000000, 0.0003957200000000 ] - [ 0.0002741800000000, -0.0001871400000000, 0.0001262800000000 ] - [ 0.0000852700000000, -0.0001537700000000, -0.0001014200000000 ] - [ -0.0002698800000000, 0.0000137100000000, -0.0002835300000000 ] - [ -0.0000211900000000, -0.0000441100000000, -0.0001579900000000 ] - [ -0.0002097000000000, -0.0001145800000000, -0.0001436500000000 ] - [ 0.0002681700000000, 0.0001125200000000, -0.0007207500000000 ] - [ 0.0002814400000000, 0.0001911100000000, 0.0000494200000000 ] - [ 0.0000130700000000, 0.0002683300000000, -0.0003735100000000 ] - [ 0.0000262100000000, 0.0000882700000000, -0.0002483000000000 ] - [ 0.0001097500000000, -0.0000408600000000, 0.0004026200000000 ] - [ 0.0001699500000000, 0.0004659500000000, 0.0002336800000000 ] - [ 0.0002585800000000, 0.0006242200000000, 0.0004454900000000 ] - [ 0.0001349900000000, -0.0002083300000000, 0.0001570600000000 ] - [ -0.0000193300000000, -0.0002289100000000, 0.0003116900000000 ] - [ -0.0000194000000000, -0.0001077600000000, 0.0002925100000000 ] - [ 0.0000343300000000, -0.0001187200000000, 0.0003063000000000 ] - [ 0.0000383000000000, -0.0002440700000000, 0.0003665500000000 ] - [ 0.0001421400000000, -0.0003801700000000, -0.0001051900000000 ] - [ 0.0002586800000000, 0.0000754700000000, -0.0004699300000000 ] - [ 0.0000447600000000, -0.0000954200000000, -0.0002678100000000 ] - [ 0.0000225000000000, -0.0002389400000000, -0.0003399100000000 ] - [ -0.0022766500000000, 0.0011900100000000, 0.0000958200000000 ] - [ 0.0003090100000000, 0.0001916600000000, -0.0001888200000000 ] - [ -0.0002037900000000, 0.0002426700000000, -0.0001240900000000 ] - [ 0.0000853000000000, -0.0000854300000000, -0.0001855600000000 ] - [ 0.0002108400000000, -0.0000910700000000, 0.0001154000000000 ] - [ -0.0000732300000000, 0.0001663500000000, 0.0001851900000000 ] - [ 0.0004560000000000, 0.0001179800000000, -0.0000282200000000 ] - [ 0.0004316800000000, -0.0006245200000000, 0.0007471900000000 ] - [ 0.0001644700000000, -0.0000916700000000, 0.0001703900000000 ] - [ -0.0000092200000000, 0.0001828000000000, -0.0000120400000000 ] - [ 0.0002263300000000, 0.0000916700000000, 0.0001597200000000 ] - [ -0.0000567400000000, -0.0002392600000000, 0.0000290600000000 ] - [ -0.0002240400000000, -0.0001441100000000, -0.0001237700000000 ] - [ 0.0001230100000000, 0.0000369200000000, -0.0002045600000000 ] - [ -0.0001687600000000, 0.0000260700000000, -0.0001540500000000 ] - [ 0.0000081100000000, -0.0000321900000000, -0.0001516800000000 ] - [ -0.0011382900000000, -0.0003081300000000, -0.0001077200000000 ] - [ 0.0002932300000000, -0.0002634300000000, -0.0004131600000000 ] - [ -0.0002376100000000, -0.0003203900000000, -0.0004172200000000 ] - [ 0.0001463300000000, -0.0002716200000000, -0.0004189800000000 ] - [ 0.0002682400000000, -0.0003312100000000, 0.0004225000000000 ] - [ -0.0005743500000000, -0.0001519500000000, 0.0003994500000000 ] - [ 0.0002956900000000, -0.0003194800000000, 0.0004263800000000 ] - [ -0.0009512600000000, 0.0005845000000000, 0.0006792800000000 ] - [ 0.0001745000000000, 0.0003138300000000, 0.0004142600000000 ] - [ -0.0002021600000000, 0.0002821600000000, 0.0004220100000000 ] - [ 0.0002920100000000, 0.0003361900000000, 0.0004099500000000 ] - [ -0.0004760500000000, 0.0002516500000000, 0.0004358100000000 ] - [ -0.0010475000000000, 0.0003496600000000, -0.0003950900000000 ] - [ 0.0002719000000000, 0.0002609800000000, -0.0004182100000000 ] - [ -0.0003468200000000, 0.0003007900000000, -0.0004519700000000 ] - [ 0.0002028900000000, 0.0002602800000000, -0.0004225100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002721100000000, -0.0017827800000000, 0.0000594300000000 ] - [ 0.0000384200000000, -0.0014340000000000, 0.0001470200000000 ] - [ 0.0000451500000000, 0.0002581600000000, 0.0001579900000000 ] - [ -0.0000003300000000, 0.0002042600000000, 0.0001388300000000 ] - [ -0.0007287300000000, 0.0001244300000000, 0.0003411900000000 ] - [ 0.0006070200000000, 0.0001690400000000, 0.0001742800000000 ] - [ 0.0005151600000000, 0.0002525300000000, -0.0003534100000000 ] - [ -0.0004514600000000, 0.0000717000000000, -0.0003023900000000 ] - [ -0.0001069100000000, 0.0005984700000000, -0.0001863600000000 ] - [ -0.0000202000000000, 0.0005845400000000, -0.0001481400000000 ] - [ 0.0002113400000000, -0.0000621000000000, 0.0001421300000000 ] - [ -0.0000880300000000, -0.0000027600000000, -0.0001365900000000 ] - [ -0.0001150500000000, 0.0002356500000000, 0.0001572700000000 ] - [ 0.0002212900000000, 0.0002688700000000, 0.0001931500000000 ] - [ 0.0002197300000000, 0.0003889100000000, 0.0001440200000000 ] - [ -0.0000994800000000, 0.0003483400000000, 0.0001698600000000 ] - [ -0.0013321700000000, 0.0009060900000000, -0.0011236400000000 ] - [ -0.0004017800000000, -0.0001695400000000, -0.0004143700000000 ] - [ 0.0009787000000000, 0.0007604000000000, 0.0005063400000000 ] - [ -0.0007234600000000, -0.0002154500000000, -0.0002799500000000 ] - [ 0.0005256200000000, -0.0004365400000000, 0.0003106900000000 ] - [ 0.0009690700000000, -0.0012312900000000, 0.0003276600000000 ] - [ 0.0005664100000000, -0.0000209700000000, 0.0003240300000000 ] - [ 0.0005388200000000, 0.0001922600000000, 0.0003167800000000 ] - [ 0.0003742400000000, 0.0001539000000000, 0.0002143000000000 ] - [ 0.0021371100000000, 0.0009900200000000, -0.0010673100000000 ] - [ 0.0007242000000000, 0.0004026300000000, 0.0003579600000000 ] - [ -0.0004988500000000, 0.0013246300000000, 0.0008532700000000 ] - [ -0.0005626800000000, 0.0006824500000000, -0.0002676400000000 ] - [ -0.0005335100000000, 0.0004306900000000, -0.0003171000000000 ] - [ -0.0007519800000000, -0.0007305200000000, -0.0008691900000000 ] - [ -0.0005567000000000, 0.0000570400000000, -0.0003474700000000 ] - [ -0.0026885000000000, -0.0189829400000000, -0.0022642500000000 ] - [ -0.0000429400000000, -0.0004191500000000, 0.0001814800000000 ] - [ -0.0000529600000000, 0.0001551100000000, 0.0002222600000000 ] - [ -0.0000514200000000, -0.0002164300000000, 0.0001927700000000 ] - [ 0.0000606300000000, -0.0002952600000000, -0.0002059300000000 ] - [ 0.0001435500000000, 0.0008431100000000, 0.0005741000000000 ] - [ 0.0000785500000000, -0.0002950200000000, -0.0002372700000000 ] - [ -0.0000152800000000, 0.0008394300000000, -0.0012356600000000 ] - [ 0.0000673500000000, 0.0004284800000000, -0.0002230600000000 ] - [ 0.0000666200000000, 0.0006669700000000, -0.0002493300000000 ] - [ 0.0000773100000000, 0.0002941300000000, -0.0002127600000000 ] - [ 0.0000015100000000, -0.0002883000000000, 0.0003610500000000 ] - [ -0.0000387600000000, 0.0004685300000000, 0.0001099500000000 ] - [ -0.0000511200000000, 0.0003458300000000, 0.0002042000000000 ] - [ -0.0000752800000000, 0.0004261000000000, 0.0002359100000000 ] - [ -0.0000482500000000, 0.0003778000000000, 0.0001971800000000 ] - [ 0.0002969400000000, -0.0001183900000000, 0.0000127100000000 ] - [ 0.0002044500000000, 0.0000763500000000, 0.0000153200000000 ] - [ 0.0003787100000000, 0.0009331600000000, 0.0003766500000000 ] - [ 0.0002273700000000, 0.0002730900000000, 0.0000071100000000 ] - [ -0.0001215500000000, 0.0002408500000000, -0.0001026300000000 ] - [ -0.0003934200000000, 0.0002062200000000, -0.0002680500000000 ] - [ -0.0002932900000000, 0.0001098700000000, 0.0000132100000000 ] - [ -0.0001012300000000, 0.0000415600000000, 0.0001019200000000 ] - [ -0.0002959400000000, 0.0000225900000000, -0.0000284900000000 ] - [ -0.0003178700000000, 0.0005873200000000, 0.0001469500000000 ] - [ -0.0001913500000000, -0.0002313100000000, -0.0000216100000000 ] - [ -0.0001716500000000, -0.0004248000000000, -0.0000397600000000 ] - [ 0.0003493500000000, -0.0002027900000000, -0.0001442300000000 ] - [ 0.0001284100000000, -0.0001481900000000, -0.0000648600000000 ] - [ 0.0001074900000000, -0.0001757700000000, 0.0002378700000000 ] - [ 0.0002854900000000, -0.0000907900000000, 0.0000403500000000 ] - [ 0.0000352000000000, 0.0002587600000000, -0.0001431000000000 ] - [ 0.0013148200000000, 0.0020261100000000, 0.0004941500000000 ] - [ -0.0001887800000000, -0.0000237800000000, -0.0001904300000000 ] - [ 0.0001130900000000, -0.0002282800000000, -0.0000908600000000 ] - [ 0.0002417600000000, -0.0002138400000000, 0.0000852300000000 ] - [ 0.0000566400000000, -0.0000233300000000, 0.0001364000000000 ] - [ 0.0005332200000000, 0.0013987400000000, -0.0001072800000000 ] - [ 0.0002083100000000, 0.0002320200000000, 0.0001454200000000 ] - [ 0.0002529700000000, -0.0002174700000000, 0.0002758600000000 ] - [ 0.0000927700000000, -0.0001077900000000, 0.0001410200000000 ] - [ 0.0000035700000000, -0.0000037500000000, -0.0000603500000000 ] - [ 0.0001547800000000, 0.0000010100000000, 0.0001320500000000 ] - [ -0.0001108700000000, 0.0000685600000000, -0.0001823200000000 ] - [ -0.0001795800000000, 0.0001352600000000, -0.0001688900000000 ] - [ -0.0001391600000000, -0.0001486000000000, -0.0001820700000000 ] - [ -0.0000876600000000, -0.0001942600000000, -0.0001926400000000 ] - [ 0.0001025000000000, 0.0005977600000000, -0.0004438300000000 ] - [ -0.0001092300000000, 0.0005202700000000, -0.0004396500000000 ] - [ 0.0000294000000000, 0.0000073100000000, -0.0002735700000000 ] - [ 0.0000660600000000, 0.0000423800000000, -0.0002813900000000 ] - [ 0.0002109000000000, -0.0000168500000000, 0.0003321800000000 ] - [ -0.0002493100000000, -0.0000660500000000, 0.0003084100000000 ] - [ -0.0003274600000000, 0.0002035600000000, 0.0002706300000000 ] - [ 0.0003034600000000, 0.0002960500000000, 0.0002840300000000 ] - [ 0.0000276100000000, -0.0002627700000000, 0.0002966000000000 ] - [ -0.0000379400000000, -0.0002676300000000, 0.0003033300000000 ] - [ -0.0000539600000000, -0.0000316500000000, 0.0002424800000000 ] - [ -0.0000036800000000, 0.0000053900000000, 0.0002983200000000 ] - [ 0.0002088500000000, 0.0000715600000000, -0.0001477100000000 ] - [ -0.0000925400000000, 0.0000021100000000, -0.0002462000000000 ] - [ -0.0001536700000000, -0.0003918800000000, -0.0004544100000000 ] - [ 0.0001937700000000, -0.0002707600000000, -0.0004126100000000 ] - [ -0.0011104600000000, 0.0018453600000000, 0.0000230400000000 ] - [ -0.0001969200000000, 0.0001226300000000, -0.0001153900000000 ] - [ -0.0002863600000000, -0.0003741400000000, -0.0000894900000000 ] - [ 0.0000150100000000, -0.0000645900000000, -0.0001716100000000 ] - [ 0.0001297100000000, -0.0001253500000000, 0.0001106600000000 ] - [ -0.0000363200000000, -0.0002652000000000, 0.0000965000000000 ] - [ -0.0000846700000000, 0.0001990800000000, 0.0001645000000000 ] - [ 0.0006323800000000, 0.0005733500000000, 0.0004066100000000 ] - [ 0.0000895400000000, -0.0000307100000000, 0.0001404900000000 ] - [ -0.0000916000000000, -0.0002019800000000, 0.0002837100000000 ] - [ 0.0000000700000000, 0.0000340900000000, 0.0001122200000000 ] - [ 0.0002693700000000, 0.0001051400000000, -0.0000694700000000 ] - [ 0.0000323700000000, 0.0002841200000000, -0.0001567100000000 ] - [ -0.0000762300000000, 0.0001131700000000, -0.0001523200000000 ] - [ -0.0000572800000000, -0.0001616100000000, -0.0001834100000000 ] - [ -0.0000265100000000, -0.0000806100000000, -0.0001755800000000 ] - [ -0.0000467200000000, 0.0008419000000000, 0.0001490400000000 ] - [ -0.0000035300000000, -0.0002021300000000, -0.0004403300000000 ] - [ -0.0000448800000000, -0.0006115200000000, -0.0003427000000000 ] - [ -0.0000134800000000, -0.0003359800000000, -0.0004230700000000 ] - [ 0.0000238900000000, -0.0003124100000000, 0.0004083600000000 ] - [ -0.0000072000000000, -0.0009761500000000, 0.0006439200000000 ] - [ -0.0000057600000000, -0.0002345600000000, 0.0004051400000000 ] - [ -0.0009386100000000, 0.0053869800000000, 0.0021530300000000 ] - [ 0.0000072100000000, 0.0002750200000000, 0.0004008900000000 ] - [ -0.0000105400000000, 0.0001108400000000, 0.0003779700000000 ] - [ 0.0000071800000000, 0.0003836000000000, 0.0003944700000000 ] - [ 0.0000440600000000, 0.0006307900000000, 0.0004084100000000 ] - [ -0.0000990700000000, 0.0004098200000000, 0.0003203500000000 ] - [ -0.0000136900000000, 0.0003849500000000, -0.0004105300000000 ] - [ -0.0000095300000000, -0.0001544700000000, -0.0007051400000000 ] - [ -0.0000032900000000, 0.0002659900000000, -0.0004480900000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001511100000000, 0.0012745300000000, 0.0002146300000000 ] - [ 0.0000401500000000, 0.0009281900000000, 0.0001274300000000 ] - [ 0.0000557400000000, -0.0007696500000000, 0.0001130300000000 ] - [ 0.0001028800000000, -0.0007155300000000, 0.0001319900000000 ] - [ 0.0006520800000000, -0.0006347300000000, -0.0006879500000000 ] - [ -0.0006828700000000, -0.0006786200000000, -0.0005199100000000 ] - [ -0.0005884900000000, -0.0007599200000000, 0.0000063300000000 ] - [ 0.0003704800000000, -0.0005831400000000, -0.0000415100000000 ] - [ 0.0000288500000000, -0.0000649800000000, -0.0001604100000000 ] - [ -0.0000546800000000, -0.0000502100000000, -0.0001990700000000 ] - [ -0.0002915000000000, 0.0006018500000000, -0.0004908600000000 ] - [ 0.0000138400000000, 0.0005418800000000, -0.0002151300000000 ] - [ 0.0002157800000000, 0.0002998200000000, 0.0001117500000000 ] - [ -0.0001191300000000, 0.0002676700000000, 0.0000756800000000 ] - [ -0.0001288200000000, 0.0001463800000000, 0.0001230700000000 ] - [ 0.0002067300000000, 0.0001865700000000, 0.0000975800000000 ] - [ 0.0002362900000000, -0.0013582200000000, 0.0004388500000000 ] - [ -0.0006803900000000, -0.0002858600000000, -0.0002716500000000 ] - [ -0.0020804400000000, -0.0012256900000000, -0.0011884700000000 ] - [ -0.0003709700000000, -0.0002513500000000, -0.0004087200000000 ] - [ 0.0005943000000000, -0.0000201500000000, 0.0003047000000000 ] - [ 0.0001340400000000, 0.0007770600000000, 0.0002688200000000 ] - [ 0.0005449100000000, -0.0004379700000000, 0.0002819000000000 ] - [ 0.0005765100000000, -0.0006572800000000, 0.0002835000000000 ] - [ 0.0007441000000000, 0.0003459500000000, 0.0003811100000000 ] - [ -0.0010122400000000, -0.0004989800000000, 0.0016662300000000 ] - [ 0.0003940000000000, 0.0000776400000000, 0.0002460800000000 ] - [ 0.0016191000000000, -0.0008481100000000, -0.0002447500000000 ] - [ -0.0005219900000000, -0.0002003200000000, -0.0004183700000000 ] - [ -0.0005524900000000, 0.0000523200000000, -0.0003663700000000 ] - [ -0.0003321900000000, 0.0012256000000000, 0.0001747600000000 ] - [ -0.0005331600000000, 0.0004260500000000, -0.0003268700000000 ] - [ 0.0009409500000000, 0.0167280100000000, 0.0077439800000000 ] - [ -0.0000770200000000, -0.0001811200000000, 0.0001864200000000 ] - [ -0.0000542200000000, -0.0008094100000000, 0.0001570000000000 ] - [ -0.0000545600000000, -0.0004359200000000, 0.0001869000000000 ] - [ 0.0000705000000000, -0.0003427800000000, -0.0002452200000000 ] - [ -0.0000120600000000, -0.0014929200000000, -0.0010198300000000 ] - [ 0.0000533800000000, -0.0003660000000000, -0.0002114800000000 ] - [ 0.0001477400000000, -0.0014938000000000, 0.0007765800000000 ] - [ 0.0000635700000000, 0.0002478300000000, -0.0002309100000000 ] - [ 0.0000650100000000, 0.0000013800000000, -0.0002028300000000 ] - [ 0.0000544600000000, 0.0003815600000000, -0.0002650800000000 ] - [ 0.0001321400000000, 0.0009779600000000, -0.0008145400000000 ] - [ -0.0000686100000000, 0.0002106400000000, 0.0002631600000000 ] - [ -0.0000559600000000, 0.0003343500000000, 0.0001754400000000 ] - [ -0.0000126600000000, 0.0002878200000000, 0.0000528600000000 ] - [ -0.0000587100000000, 0.0003017600000000, 0.0001798400000000 ] - [ 0.0001470400000000, 0.0004213800000000, -0.0000161800000000 ] - [ 0.0002372400000000, 0.0002271800000000, -0.0000188600000000 ] - [ 0.0000732900000000, -0.0006290400000000, -0.0003817500000000 ] - [ 0.0002336000000000, 0.0000343000000000, 0.0000054600000000 ] - [ -0.0002958900000000, 0.0000617500000000, 0.0000300900000000 ] - [ -0.0000227300000000, 0.0000976400000000, 0.0001943500000000 ] - [ -0.0001246400000000, 0.0001922100000000, -0.0000857200000000 ] - [ -0.0003122900000000, 0.0002607500000000, -0.0001767400000000 ] - [ -0.0001314100000000, -0.0003013200000000, -0.0000367000000000 ] - [ -0.0001174500000000, -0.0008635400000000, -0.0002126300000000 ] - [ -0.0002252300000000, -0.0000433200000000, -0.0000523000000000 ] - [ -0.0002468800000000, 0.0001495800000000, -0.0000333700000000 ] - [ 0.0000933200000000, -0.0000722500000000, 0.0001409200000000 ] - [ 0.0003142000000000, -0.0001280400000000, 0.0000619500000000 ] - [ 0.0003361500000000, -0.0001018200000000, -0.0002365300000000 ] - [ 0.0001578200000000, -0.0001849600000000, -0.0000444800000000 ] - [ -0.0002787100000000, -0.0000980700000000, -0.0002102200000000 ] - [ -0.0014770900000000, -0.0018151600000000, -0.0008299300000000 ] - [ -0.0000383900000000, 0.0001996200000000, -0.0001605500000000 ] - [ -0.0003409500000000, 0.0004052800000000, -0.0002610400000000 ] - [ 0.0000107300000000, 0.0003890900000000, 0.0001869200000000 ] - [ 0.0001943000000000, 0.0001993200000000, 0.0001361900000000 ] - [ -0.0003285700000000, -0.0012576800000000, 0.0004019200000000 ] - [ 0.0000641600000000, -0.0000431700000000, 0.0001163300000000 ] - [ -0.0000004200000000, 0.0000686400000000, -0.0000019100000000 ] - [ 0.0001581900000000, -0.0000405500000000, 0.0001315700000000 ] - [ 0.0002578000000000, -0.0001509400000000, 0.0003325700000000 ] - [ 0.0000966100000000, -0.0001505500000000, 0.0001418000000000 ] - [ -0.0001152400000000, -0.0002177100000000, -0.0001677100000000 ] - [ -0.0000473900000000, -0.0002847400000000, -0.0001781300000000 ] - [ -0.0000873500000000, 0.0000004000000000, -0.0001673400000000 ] - [ -0.0001407700000000, 0.0000479500000000, -0.0001548900000000 ] - [ -0.0000432700000000, -0.0002280700000000, -0.0002022100000000 ] - [ 0.0001702300000000, -0.0001513600000000, -0.0002064800000000 ] - [ 0.0000309000000000, 0.0003620500000000, -0.0003728200000000 ] - [ -0.0000044400000000, 0.0003270200000000, -0.0003654700000000 ] - [ -0.0002451600000000, 0.0003882100000000, 0.0002363900000000 ] - [ 0.0002119700000000, 0.0004352100000000, 0.0002599800000000 ] - [ 0.0002923800000000, 0.0001638200000000, 0.0002960000000000 ] - [ -0.0003401500000000, 0.0000729500000000, 0.0002833000000000 ] - [ -0.0000634000000000, -0.0000793600000000, 0.0002728800000000 ] - [ 0.0000025600000000, -0.0000754000000000, 0.0002661700000000 ] - [ 0.0000177000000000, -0.0003122500000000, 0.0003284300000000 ] - [ -0.0000305300000000, -0.0003491700000000, 0.0002728500000000 ] - [ -0.0001460100000000, -0.0004151300000000, -0.0004975500000000 ] - [ 0.0001508000000000, -0.0003461300000000, -0.0003994500000000 ] - [ 0.0002156600000000, 0.0000501500000000, -0.0001903900000000 ] - [ -0.0001330500000000, -0.0000710300000000, -0.0002323500000000 ] - [ 0.0009539000000000, -0.0017557400000000, -0.0003460600000000 ] - [ 0.0001212900000000, -0.0000991600000000, -0.0002114700000000 ] - [ 0.0001989100000000, 0.0004134800000000, -0.0002397500000000 ] - [ -0.0001044700000000, 0.0001045900000000, -0.0001558500000000 ] - [ -0.0000143200000000, 0.0001652100000000, 0.0001395400000000 ] - [ 0.0001514400000000, 0.0003033400000000, 0.0001524500000000 ] - [ 0.0001917700000000, -0.0001576100000000, 0.0000821500000000 ] - [ -0.0005034300000000, -0.0005461900000000, -0.0001534700000000 ] - [ 0.0000265900000000, 0.0000201500000000, 0.0001083600000000 ] - [ 0.0002058300000000, 0.0001891900000000, -0.0000323700000000 ] - [ 0.0001156100000000, -0.0000477100000000, 0.0001379500000000 ] - [ -0.0001595700000000, -0.0001177100000000, 0.0003214300000000 ] - [ -0.0001226000000000, -0.0002972100000000, -0.0001677900000000 ] - [ -0.0000131900000000, -0.0001266500000000, -0.0001751300000000 ] - [ -0.0000310300000000, 0.0001532400000000, -0.0001410400000000 ] - [ -0.0000632600000000, 0.0000689400000000, -0.0001511400000000 ] - [ 0.0000450900000000, -0.0014271200000000, -0.0009898300000000 ] - [ 0.0000014600000000, -0.0003984800000000, -0.0004609200000000 ] - [ 0.0000431600000000, 0.0000196500000000, -0.0005320300000000 ] - [ 0.0000116100000000, -0.0002513000000000, -0.0004447000000000 ] - [ 0.0000028200000000, -0.0002714900000000, 0.0003813200000000 ] - [ 0.0000346700000000, 0.0003824800000000, 0.0001487600000000 ] - [ 0.0000292300000000, -0.0003088100000000, 0.0004064300000000 ] - [ 0.0010128900000000, -0.0062259700000000, -0.0014697100000000 ] - [ 0.0000201600000000, 0.0003391400000000, 0.0003904000000000 ] - [ 0.0000373100000000, 0.0005013400000000, 0.0004137200000000 ] - [ 0.0000193700000000, 0.0002302600000000, 0.0003967800000000 ] - [ -0.0000182000000000, -0.0000285400000000, 0.0003944200000000 ] - [ 0.0000959000000000, 0.0002047400000000, -0.0011896000000000 ] - [ 0.0000114700000000, 0.0002342300000000, -0.0004618900000000 ] - [ 0.0000060700000000, 0.0007743200000000, -0.0001744400000000 ] - [ 0.0000010500000000, 0.0003514800000000, -0.0004185400000000 ]- atom: 33 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ -0.0000438000000000, -0.0003086000000000, -0.0011143400000000 ] - [ 0.0001232400000000, -0.0002718900000000, -0.0010400800000000 ] - [ 0.0000605600000000, -0.0002265500000000, 0.0000314400000000 ] - [ 0.0000493700000000, -0.0002277000000000, 0.0000287100000000 ] - [ -0.0002217700000000, -0.0000633900000000, -0.0002607400000000 ] - [ 0.0002441300000000, -0.0000212700000000, -0.0001921100000000 ] - [ -0.0003863600000000, -0.0006275500000000, -0.0002439800000000 ] - [ 0.0002489100000000, -0.0006593300000000, -0.0003105700000000 ] - [ 0.0000238300000000, 0.0002661700000000, -0.0001174800000000 ] - [ -0.0000834200000000, 0.0002453100000000, -0.0001201300000000 ] - [ 0.0005208200000000, 0.0002183400000000, 0.0005732000000000 ] - [ -0.0005153100000000, 0.0004138000000000, 0.0004806500000000 ] - [ 0.0000382800000000, 0.0002484800000000, 0.0004374400000000 ] - [ 0.0000963700000000, 0.0002256600000000, 0.0004764300000000 ] - [ 0.0000999300000000, 0.0002880300000000, 0.0003811100000000 ] - [ 0.0000239200000000, 0.0002622900000000, 0.0003576900000000 ] - [ 0.0001571200000000, -0.0008491300000000, -0.0008540800000000 ] - [ -0.0005962100000000, -0.0002833700000000, -0.0004491600000000 ] - [ 0.0000488100000000, 0.0007187500000000, -0.0004376500000000 ] - [ -0.0005961300000000, -0.0001784200000000, -0.0003800200000000 ] - [ 0.0004039600000000, -0.0002556200000000, 0.0004248200000000 ] - [ 0.0022897200000000, -0.0003084700000000, 0.0019446100000000 ] - [ 0.0005472700000000, -0.0002326300000000, 0.0003295400000000 ] - [ 0.0006042100000000, -0.0002291400000000, 0.0003606300000000 ] - [ 0.0006488700000000, 0.0001714500000000, 0.0002043300000000 ] - [ -0.0006715300000000, -0.0010913500000000, -0.0000102300000000 ] - [ 0.0006352000000000, 0.0002783500000000, 0.0002770800000000 ] - [ 0.0001116500000000, 0.0006832000000000, 0.0004066300000000 ] - [ -0.0005798500000000, 0.0003476800000000, -0.0002465900000000 ] - [ -0.0005151700000000, 0.0002608600000000, -0.0003051900000000 ] - [ -0.0017955800000000, -0.0005493000000000, 0.0010948900000000 ] - [ -0.0004067500000000, 0.0002189000000000, -0.0002282400000000 ] - [ -0.0015224300000000, -0.0054528800000000, -0.0089491200000000 ] - [ -0.0000375700000000, -0.0003366900000000, 0.0001221200000000 ] - [ -0.0000332700000000, -0.0002960900000000, 0.0000842100000000 ] - [ -0.0000407000000000, -0.0003250000000000, 0.0001705200000000 ] - [ 0.0000768300000000, -0.0003089100000000, -0.0002427600000000 ] - [ 0.0001449300000000, 0.0006911700000000, -0.0003314800000000 ] - [ 0.0000768100000000, -0.0003402600000000, -0.0002429600000000 ] - [ 0.0001299200000000, -0.0011125700000000, -0.0003317000000000 ] - [ 0.0000754000000000, 0.0003357100000000, -0.0002223700000000 ] - [ 0.0000693700000000, 0.0003111800000000, -0.0001644500000000 ] - [ 0.0000795600000000, 0.0003482100000000, -0.0001969500000000 ] - [ -0.0000685700000000, 0.0009168000000000, 0.0016749300000000 ] - [ -0.0000464900000000, 0.0004219000000000, 0.0008920500000000 ] - [ -0.0000467100000000, 0.0003273500000000, 0.0002345600000000 ] - [ -0.0000606000000000, 0.0002955400000000, 0.0003870400000000 ] - [ -0.0000428800000000, 0.0003355900000000, 0.0002258200000000 ] - [ 0.0001856700000000, 0.0002013600000000, 0.0000310000000000 ] - [ 0.0002309600000000, 0.0001513700000000, 0.0000204700000000 ] - [ 0.0013860200000000, 0.0006412600000000, 0.0017350700000000 ] - [ 0.0003390800000000, 0.0001224500000000, 0.0000824400000000 ] - [ -0.0001485800000000, 0.0001200400000000, -0.0000945100000000 ] - [ -0.0005000000000000, -0.0000400400000000, -0.0002383100000000 ] - [ -0.0001701700000000, 0.0001727000000000, -0.0000941100000000 ] - [ -0.0002458100000000, 0.0002486600000000, -0.0001391400000000 ] - [ -0.0003182900000000, -0.0000919300000000, 0.0000559100000000 ] - [ -0.0006411100000000, 0.0000623200000000, 0.0012072200000000 ] - [ -0.0002101000000000, -0.0001479600000000, -0.0000092000000000 ] - [ -0.0001506000000000, -0.0001872400000000, -0.0000038900000000 ] - [ 0.0003883800000000, -0.0002800900000000, -0.0001319700000000 ] - [ 0.0001846400000000, -0.0001608800000000, -0.0000601900000000 ] - [ 0.0003282900000000, 0.0000616100000000, -0.0001763100000000 ] - [ 0.0002011700000000, -0.0001166900000000, -0.0000502600000000 ] - [ -0.0000469100000000, 0.0000922600000000, -0.0000933700000000 ] - [ 0.0003111100000000, 0.0005543100000000, 0.0006770000000000 ] - [ -0.0000801300000000, 0.0000948900000000, -0.0001117100000000 ] - [ -0.0000483500000000, 0.0000773800000000, -0.0000167900000000 ] - [ 0.0001961900000000, 0.0000104400000000, 0.0002111800000000 ] - [ 0.0001150200000000, 0.0000621400000000, 0.0001653400000000 ] - [ -0.0001031200000000, -0.0002507100000000, 0.0011062100000000 ] - [ 0.0000596100000000, 0.0000815600000000, 0.0002069900000000 ] - [ 0.0000485000000000, 0.0000103400000000, 0.0000235500000000 ] - [ 0.0001531800000000, -0.0000543800000000, 0.0001065000000000 ] - [ 0.0000068200000000, -0.0002544200000000, -0.0002001600000000 ] - [ 0.0001685900000000, -0.0001154900000000, 0.0000802700000000 ] - [ -0.0001645800000000, -0.0000366500000000, -0.0002861100000000 ] - [ -0.0000380800000000, -0.0000524100000000, -0.0006963400000000 ] - [ -0.0001215800000000, -0.0000821800000000, -0.0002123200000000 ] - [ -0.0000982100000000, -0.0000823800000000, -0.0002585500000000 ] - [ 0.0003922900000000, 0.0000832700000000, -0.0002705800000000 ] - [ -0.0002019100000000, 0.0001363000000000, -0.0002621000000000 ] - [ 0.0000557900000000, 0.0002111000000000, -0.0003074300000000 ] - [ 0.0000260500000000, 0.0002219100000000, -0.0003168900000000 ] - [ -0.0000519200000000, 0.0001604900000000, 0.0004057600000000 ] - [ 0.0000483500000000, 0.0002032700000000, 0.0004691800000000 ] - [ -0.0001062200000000, 0.0001005000000000, 0.0006154600000000 ] - [ 0.0000971000000000, 0.0001680000000000, 0.0005465600000000 ] - [ 0.0000111900000000, -0.0001910400000000, 0.0002160000000000 ] - [ -0.0000248000000000, -0.0001817600000000, 0.0002103700000000 ] - [ 0.0001406100000000, -0.0001388700000000, 0.0000314700000000 ] - [ -0.0001779700000000, -0.0000507200000000, -0.0000259000000000 ] - [ -0.0001260100000000, -0.0000504200000000, -0.0003986400000000 ] - [ 0.0002460400000000, -0.0000023300000000, -0.0004519200000000 ] - [ -0.0000656800000000, -0.0002614700000000, -0.0003892500000000 ] - [ 0.0001225900000000, -0.0001971300000000, -0.0003572300000000 ] - [ -0.0001505500000000, 0.0001599400000000, 0.0003868700000000 ] - [ -0.0001078600000000, 0.0000135600000000, -0.0000779500000000 ] - [ -0.0001038300000000, 0.0000241500000000, 0.0000336900000000 ] - [ -0.0000566800000000, 0.0000251400000000, -0.0000957800000000 ] - [ 0.0000826700000000, -0.0000024500000000, 0.0001428600000000 ] - [ 0.0000044100000000, -0.0000893600000000, 0.0001760000000000 ] - [ 0.0001451400000000, 0.0000109100000000, 0.0001809000000000 ] - [ -0.0007050400000000, 0.0004455900000000, 0.0004620300000000 ] - [ 0.0000456900000000, 0.0000154900000000, 0.0001008500000000 ] - [ 0.0001716300000000, 0.0001008000000000, -0.0000098700000000 ] - [ 0.0000214000000000, -0.0000554200000000, 0.0000854700000000 ] - [ 0.0002315900000000, -0.0001888800000000, -0.0000743100000000 ] - [ 0.0000351300000000, -0.0000257300000000, -0.0006145300000000 ] - [ 0.0000141900000000, 0.0000112000000000, -0.0002771800000000 ] - [ -0.0000267900000000, -0.0000054400000000, -0.0002366900000000 ] - [ -0.0000256000000000, -0.0000111200000000, -0.0001968100000000 ] - [ -0.0004770900000000, 0.0008065400000000, 0.0026862300000000 ] - [ 0.0000056500000000, -0.0003016900000000, -0.0004356100000000 ] - [ 0.0000099600000000, -0.0002209300000000, -0.0004470300000000 ] - [ 0.0000070100000000, -0.0002887300000000, -0.0004366700000000 ] - [ 0.0000193000000000, -0.0002796800000000, 0.0004297900000000 ] - [ 0.0000039900000000, -0.0000766300000000, 0.0007262300000000 ] - [ 0.0000176400000000, -0.0002962800000000, 0.0004344000000000 ] - [ -0.0002534300000000, 0.0013955900000000, 0.0014548000000000 ] - [ 0.0000207900000000, 0.0003027300000000, 0.0003778200000000 ] - [ 0.0000186600000000, 0.0002650200000000, 0.0002880600000000 ] - [ 0.0000281900000000, 0.0003261100000000, 0.0003513100000000 ] - [ 0.0000042900000000, 0.0006133300000000, -0.0003172700000000 ] - [ 0.0000317200000000, 0.0012704600000000, -0.0008251300000000 ] - [ 0.0000096400000000, 0.0003228000000000, -0.0004334400000000 ] - [ 0.0000454900000000, 0.0001409300000000, -0.0005600000000000 ] - [ 0.0000117200000000, 0.0002946900000000, -0.0004378700000000 ]- atom: 33 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ 0.0001570300000000, -0.0002108400000000, 0.0013535400000000 ] - [ -0.0000127700000000, -0.0002491100000000, 0.0012834900000000 ] - [ 0.0000465400000000, -0.0002945400000000, 0.0001982900000000 ] - [ 0.0000577300000000, -0.0002946400000000, 0.0002003300000000 ] - [ 0.0001521700000000, -0.0004610300000000, -0.0000881800000000 ] - [ -0.0003192500000000, -0.0005014600000000, -0.0001550600000000 ] - [ 0.0003188400000000, 0.0001143000000000, -0.0001012600000000 ] - [ -0.0003244400000000, 0.0001440700000000, -0.0000343300000000 ] - [ -0.0000966900000000, 0.0002684000000000, -0.0002303300000000 ] - [ 0.0000106500000000, 0.0002889400000000, -0.0002277800000000 ] - [ -0.0005956800000000, 0.0003114800000000, -0.0009205300000000 ] - [ 0.0004346100000000, 0.0001156300000000, -0.0008320900000000 ] - [ 0.0000629300000000, 0.0002928600000000, -0.0002087000000000 ] - [ 0.0000169700000000, 0.0003152100000000, -0.0002498000000000 ] - [ 0.0000037400000000, 0.0002455800000000, -0.0001520100000000 ] - [ 0.0000870500000000, 0.0002708800000000, -0.0001301000000000 ] - [ -0.0012446500000000, 0.0003886000000000, 0.0001630300000000 ] - [ -0.0004724600000000, -0.0001847100000000, -0.0002539600000000 ] - [ -0.0011125900000000, -0.0011779300000000, -0.0002764100000000 ] - [ -0.0004714800000000, -0.0002839700000000, -0.0003257200000000 ] - [ 0.0007004300000000, -0.0002134300000000, 0.0001617600000000 ] - [ -0.0011758000000000, -0.0001594700000000, -0.0013612800000000 ] - [ 0.0005595300000000, -0.0002337900000000, 0.0002576400000000 ] - [ 0.0005009300000000, -0.0002418300000000, 0.0002272500000000 ] - [ 0.0004548500000000, 0.0003085400000000, 0.0003822600000000 ] - [ 0.0017939000000000, 0.0015871400000000, 0.0006005700000000 ] - [ 0.0004722000000000, 0.0002048400000000, 0.0003079600000000 ] - [ 0.0009979900000000, -0.0002055400000000, 0.0001805100000000 ] - [ -0.0004921200000000, 0.0001348600000000, -0.0004566200000000 ] - [ -0.0005562400000000, 0.0002195600000000, -0.0003983900000000 ] - [ 0.0007166200000000, 0.0010265100000000, -0.0018000400000000 ] - [ -0.0006613000000000, 0.0002610700000000, -0.0004751500000000 ] - [ -0.0005208000000000, 0.0038901700000000, 0.0166517100000000 ] - [ -0.0000644500000000, -0.0003296300000000, 0.0002318100000000 ] - [ -0.0000682800000000, -0.0003729300000000, 0.0002706000000000 ] - [ -0.0000618400000000, -0.0003403800000000, 0.0001857700000000 ] - [ 0.0000585000000000, -0.0003552800000000, -0.0002273100000000 ] - [ -0.0000132700000000, -0.0013554600000000, -0.0001412300000000 ] - [ 0.0000590600000000, -0.0003211600000000, -0.0002263500000000 ] - [ 0.0000019100000000, 0.0004507700000000, -0.0001415300000000 ] - [ 0.0000624500000000, 0.0003429400000000, -0.0002508700000000 ] - [ 0.0000643100000000, 0.0003760700000000, -0.0003024700000000 ] - [ 0.0000385400000000, 0.0003154900000000, -0.0002802100000000 ] - [ 0.0000057700000000, -0.0002946600000000, -0.0021921400000000 ] - [ -0.0000526600000000, 0.0002457800000000, -0.0005385500000000 ] - [ -0.0000532300000000, 0.0003437100000000, 0.0001215000000000 ] - [ -0.0000423900000000, 0.0004064500000000, -0.0000266900000000 ] - [ -0.0000575500000000, 0.0003472900000000, 0.0001300300000000 ] - [ 0.0002301000000000, 0.0000825800000000, -0.0000569100000000 ] - [ 0.0001838100000000, 0.0001345800000000, -0.0000458700000000 ] - [ -0.0010105200000000, -0.0003653900000000, -0.0018020800000000 ] - [ 0.0000707200000000, 0.0001657000000000, -0.0001052900000000 ] - [ -0.0002314400000000, 0.0001659000000000, 0.0000054200000000 ] - [ 0.0001227900000000, 0.0003240300000000, 0.0001500900000000 ] - [ -0.0002100400000000, 0.0001124900000000, 0.0000053700000000 ] - [ -0.0001330400000000, 0.0000375000000000, 0.0000483800000000 ] - [ -0.0000595800000000, -0.0001790300000000, -0.0001452200000000 ] - [ 0.0002766500000000, -0.0003361700000000, -0.0013298100000000 ] - [ -0.0001709600000000, -0.0001239500000000, -0.0000811000000000 ] - [ -0.0002288500000000, -0.0000853800000000, -0.0000869200000000 ] - [ 0.0000235200000000, 0.0000063000000000, 0.0001073100000000 ] - [ 0.0002280100000000, -0.0001114600000000, 0.0000361500000000 ] - [ 0.0000870500000000, -0.0003339200000000, 0.0001518600000000 ] - [ 0.0002118500000000, -0.0001558200000000, 0.0000267900000000 ] - [ -0.0001642500000000, 0.0000726700000000, -0.0002690000000000 ] - [ -0.0005192700000000, -0.0003906900000000, -0.0010501000000000 ] - [ -0.0001315400000000, 0.0000693100000000, -0.0002501800000000 ] - [ -0.0001645800000000, 0.0000886600000000, -0.0003453000000000 ] - [ 0.0000490700000000, 0.0001541600000000, 0.0000323700000000 ] - [ 0.0001285900000000, 0.0001032900000000, 0.0000785400000000 ] - [ 0.0003131000000000, 0.0003896900000000, -0.0008497300000000 ] - [ 0.0001833300000000, 0.0000847700000000, 0.0000361900000000 ] - [ 0.0001944500000000, -0.0001642600000000, 0.0002231300000000 ] - [ 0.0000901800000000, -0.0000988800000000, 0.0001372800000000 ] - [ 0.0002385100000000, 0.0001044900000000, 0.0004384100000000 ] - [ 0.0000684500000000, -0.0000406200000000, 0.0001622200000000 ] - [ -0.0000409800000000, -0.0001112500000000, -0.0000747200000000 ] - [ -0.0001880900000000, -0.0001057900000000, 0.0003477500000000 ] - [ -0.0000890100000000, -0.0000678100000000, -0.0001493800000000 ] - [ -0.0001092800000000, -0.0000672900000000, -0.0001030000000000 ] - [ -0.0003375200000000, 0.0002727900000000, -0.0003932600000000 ] - [ 0.0002581900000000, 0.0002191500000000, -0.0004043300000000 ] - [ -0.0000003900000000, 0.0001425500000000, -0.0003595800000000 ] - [ 0.0000305400000000, 0.0001327400000000, -0.0003506300000000 ] - [ 0.0000311300000000, 0.0001956300000000, 0.0001420800000000 ] - [ -0.0000705400000000, 0.0001518500000000, 0.0000794700000000 ] - [ 0.0000836100000000, 0.0002566000000000, -0.0000686600000000 ] - [ -0.0001187100000000, 0.0001877100000000, 0.0000018400000000 ] - [ -0.0000339200000000, -0.0001506800000000, 0.0003341400000000 ] - [ 0.0000037100000000, -0.0001602500000000, 0.0003397800000000 ] - [ -0.0001639400000000, -0.0002009200000000, 0.0005194000000000 ] - [ 0.0001565000000000, -0.0002904100000000, 0.0005776200000000 ] - [ 0.0001832900000000, -0.0002900800000000, -0.0002679000000000 ] - [ -0.0001923500000000, -0.0003410800000000, -0.0002139700000000 ] - [ 0.0001210500000000, -0.0000790400000000, -0.0002775600000000 ] - [ -0.0000669600000000, -0.0001424100000000, -0.0003097300000000 ] - [ 0.0000477500000000, -0.0001311800000000, -0.0007418900000000 ] - [ 0.0000020600000000, 0.0000129900000000, -0.0002698200000000 ] - [ 0.0000000600000000, 0.0000031300000000, -0.0003807700000000 ] - [ -0.0000484000000000, 0.0000016500000000, -0.0002510800000000 ] - [ 0.0000568600000000, 0.0000300300000000, 0.0000866000000000 ] - [ 0.0001351200000000, 0.0001159200000000, 0.0000538400000000 ] - [ -0.0000059800000000, 0.0000173900000000, 0.0000489200000000 ] - [ 0.0008620800000000, -0.0004278500000000, -0.0002220900000000 ] - [ 0.0000933200000000, -0.0000299500000000, 0.0001285900000000 ] - [ -0.0000318600000000, -0.0001160300000000, 0.0002410700000000 ] - [ 0.0001238200000000, 0.0000384200000000, 0.0001432200000000 ] - [ -0.0000961700000000, 0.0001835500000000, 0.0003025300000000 ] - [ -0.0001188600000000, 0.0000077200000000, 0.0002816500000000 ] - [ -0.0001232400000000, -0.0000226800000000, -0.0000684500000000 ] - [ -0.0000807100000000, -0.0000086100000000, -0.0001098100000000 ] - [ -0.0000802900000000, -0.0000011200000000, -0.0001500800000000 ] - [ 0.0004618700000000, -0.0013203800000000, -0.0033659700000000 ] - [ -0.0000060900000000, -0.0002843000000000, -0.0004605400000000 ] - [ -0.0000090200000000, -0.0003659500000000, -0.0004581200000000 ] - [ -0.0000077700000000, -0.0002986000000000, -0.0004610600000000 ] - [ 0.0000140500000000, -0.0003034000000000, 0.0003490100000000 ] - [ 0.0000302200000000, -0.0005052200000000, 0.0000501500000000 ] - [ 0.0000163300000000, -0.0002867700000000, 0.0003468100000000 ] - [ 0.0002956600000000, -0.0019661000000000, -0.0006835200000000 ] - [ 0.0000127400000000, 0.0002981700000000, 0.0004040500000000 ] - [ 0.0000163300000000, 0.0003383000000000, 0.0004985300000000 ] - [ 0.0000052100000000, 0.0002696000000000, 0.0004196800000000 ] - [ 0.0000327200000000, -0.0000195100000000, 0.0011119800000000 ] - [ -0.0000278700000000, -0.0006723100000000, -0.0000841000000000 ] - [ -0.0000112400000000, 0.0002857700000000, -0.0004575300000000 ] - [ -0.0000446500000000, 0.0004568500000000, -0.0003379100000000 ] - [ -0.0000117600000000, 0.0003025500000000, -0.0004582400000000 ]- atom: 49 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ 0.0003163500000000, -0.0002351800000000, 0.0001366600000000 ] - [ -0.0001634000000000, -0.0002134500000000, 0.0001263000000000 ] - [ 0.0066540700000000, -0.0014598300000000, -0.0040219800000000 ] - [ -0.0005077000000000, -0.0002752000000000, 0.0000218700000000 ] - [ 0.0006109300000000, -0.0006024400000000, 0.0003988600000000 ] - [ -0.0003599800000000, -0.0001650100000000, -0.0002384900000000 ] - [ 0.0003143600000000, 0.0000227500000000, -0.0001405700000000 ] - [ -0.0003217700000000, -0.0003685200000000, -0.0002130800000000 ] - [ 0.0068629500000000, -0.0002280800000000, 0.0049236900000000 ] - [ -0.0006022600000000, 0.0002595400000000, -0.0000212400000000 ] - [ 0.0001565500000000, 0.0003678800000000, -0.0001404500000000 ] - [ -0.0002321100000000, 0.0002847900000000, -0.0001157600000000 ] - [ 0.0005592100000000, 0.0000273800000000, 0.0001733100000000 ] - [ -0.0002383500000000, 0.0003508500000000, 0.0002468200000000 ] - [ 0.0003711300000000, 0.0005887300000000, -0.0001364100000000 ] - [ -0.0002312600000000, 0.0001494900000000, 0.0001995600000000 ] - [ 0.0021659900000000, 0.0002446400000000, -0.0003975200000000 ] - [ -0.0010456900000000, -0.0002496800000000, -0.0003271700000000 ] - [ 0.0003330500000000, -0.0003527200000000, -0.0003104800000000 ] - [ -0.0009486600000000, -0.0001890900000000, -0.0003014300000000 ] - [ 0.0005388500000000, -0.0002804900000000, 0.0003583100000000 ] - [ 0.0005556100000000, -0.0001676100000000, 0.0003060900000000 ] - [ 0.0002993900000000, -0.0001464900000000, 0.0003195800000000 ] - [ 0.0003902800000000, -0.0003154600000000, 0.0002930200000000 ] - [ 0.0002083700000000, -0.0003780000000000, 0.0000516500000000 ] - [ -0.0000641300000000, 0.0008368400000000, 0.0005565500000000 ] - [ 0.0002606100000000, 0.0010284400000000, 0.0003285700000000 ] - [ 0.0001261300000000, -0.0001958900000000, 0.0002914600000000 ] - [ 0.0002897200000000, 0.0000817700000000, -0.0003731700000000 ] - [ -0.0009734100000000, 0.0002127100000000, -0.0003239300000000 ] - [ -0.0003237000000000, 0.0002978700000000, -0.0003206200000000 ] - [ -0.0007714500000000, 0.0002413300000000, -0.0003163600000000 ] - [ 0.0000385200000000, -0.0002553700000000, 0.0001639700000000 ] - [ -0.0001809700000000, -0.0003444700000000, 0.0002104400000000 ] - [ 0.0021010100000000, -0.0001628300000000, 0.0014303600000000 ] - [ -0.0004758900000000, -0.0003245600000000, 0.0003183000000000 ] - [ -0.0001541900000000, -0.0004225600000000, -0.0001586700000000 ] - [ 0.0001972900000000, -0.0001480700000000, -0.0005098500000000 ] - [ -0.0001118100000000, -0.0002485300000000, -0.0001791500000000 ] - [ 0.0001918200000000, -0.0004426500000000, -0.0002545500000000 ] - [ -0.0003600700000000, 0.0002468700000000, -0.0003302500000000 ] - [ 0.0013159300000000, 0.0002301800000000, -0.0006792400000000 ] - [ -0.0000424200000000, 0.0003508500000000, -0.0002188100000000 ] - [ 0.0001462200000000, 0.0003708600000000, -0.0001595600000000 ] - [ 0.0000356200000000, 0.0004444100000000, 0.0003057800000000 ] - [ -0.0002182400000000, 0.0002656900000000, 0.0001787400000000 ] - [ 0.0001068600000000, 0.0002021900000000, 0.0003667900000000 ] - [ -0.0002642900000000, 0.0004234700000000, 0.0001624600000000 ] - [ -0.0219702300000000, 0.0009080500000000, -0.0010088000000000 ] - [ 0.0004907100000000, 0.0001271500000000, 0.0000188900000000 ] - [ 0.0000628200000000, 0.0001284000000000, 0.0000138800000000 ] - [ 0.0003377200000000, 0.0001224400000000, 0.0000192600000000 ] - [ -0.0002092700000000, 0.0002579300000000, -0.0000812200000000 ] - [ -0.0001538800000000, 0.0000928500000000, 0.0000036600000000 ] - [ -0.0002091700000000, 0.0000156900000000, 0.0000368400000000 ] - [ -0.0001536300000000, 0.0002155600000000, -0.0000305600000000 ] - [ -0.0002599100000000, -0.0000898800000000, 0.0000064500000000 ] - [ -0.0001389400000000, -0.0002467600000000, -0.0000216000000000 ] - [ 0.0011456200000000, -0.0006879600000000, -0.0000076600000000 ] - [ 0.0003213800000000, -0.0000398400000000, -0.0000159600000000 ] - [ -0.0000786800000000, -0.0001770300000000, -0.0000250700000000 ] - [ 0.0003703100000000, -0.0001224600000000, 0.0000169100000000 ] - [ 0.0000038800000000, -0.0002064000000000, 0.0000250100000000 ] - [ 0.0003545700000000, -0.0001334100000000, 0.0000281700000000 ] - [ -0.0000632400000000, 0.0003463800000000, -0.0002847200000000 ] - [ 0.0000274700000000, -0.0000613900000000, -0.0000504900000000 ] - [ 0.0001418000000000, -0.0004597300000000, -0.0003163200000000 ] - [ 0.0002221300000000, 0.0003302200000000, -0.0000374100000000 ] - [ -0.0008618600000000, 0.0001374000000000, 0.0004866100000000 ] - [ 0.0003484800000000, 0.0000867000000000, 0.0001821400000000 ] - [ -0.0000321600000000, 0.0000460200000000, 0.0001572700000000 ] - [ 0.0002467500000000, 0.0000834300000000, 0.0001658300000000 ] - [ -0.0011875100000000, -0.0002369300000000, -0.0003816600000000 ] - [ 0.0003347600000000, -0.0000762700000000, 0.0001685300000000 ] - [ -0.0001222300000000, -0.0001511800000000, 0.0001350800000000 ] - [ 0.0002587300000000, -0.0000862900000000, 0.0001683300000000 ] - [ -0.0001599100000000, -0.0000475400000000, -0.0001614200000000 ] - [ -0.0000755900000000, -0.0001333600000000, -0.0001831700000000 ] - [ 0.0003507500000000, -0.0006298100000000, 0.0002127600000000 ] - [ 0.0001655100000000, 0.0001030600000000, -0.0002977000000000 ] - [ -0.0000789700000000, 0.0002300100000000, -0.0003109300000000 ] - [ 0.0001120300000000, 0.0001332400000000, -0.0002707400000000 ] - [ -0.0003051300000000, -0.0000193000000000, -0.0008831500000000 ] - [ 0.0001827600000000, 0.0001815600000000, -0.0002511300000000 ] - [ 0.0015376800000000, 0.0032688600000000, -0.0012851600000000 ] - [ 0.0002419700000000, 0.0001632200000000, 0.0003332300000000 ] - [ -0.0002215100000000, 0.0000464600000000, 0.0002506500000000 ] - [ 0.0001270800000000, 0.0002516600000000, 0.0003205700000000 ] - [ -0.0002888800000000, 0.0002192300000000, 0.0009737800000000 ] - [ 0.0001282500000000, -0.0001962900000000, 0.0002626900000000 ] - [ -0.0001010500000000, -0.0002420900000000, 0.0003219300000000 ] - [ 0.0000444700000000, -0.0001700000000000, 0.0002817200000000 ] - [ -0.0003931200000000, -0.0002327300000000, -0.0004023600000000 ] - [ 0.0002401600000000, -0.0002142800000000, -0.0003302600000000 ] - [ 0.0000555600000000, -0.0015111800000000, 0.0001161900000000 ] - [ 0.0002293100000000, -0.0000843600000000, -0.0003205300000000 ] - [ -0.0004380400000000, -0.0001053600000000, 0.0001605900000000 ] - [ 0.0001001300000000, 0.0000051800000000, -0.0001654000000000 ] - [ -0.0008224600000000, -0.0000734100000000, -0.0000198200000000 ] - [ 0.0001506300000000, 0.0000298300000000, -0.0001719100000000 ] - [ 0.0003952400000000, 0.0004383700000000, -0.0002369200000000 ] - [ 0.0003091200000000, -0.0000649900000000, 0.0002608200000000 ] - [ 0.0000412700000000, -0.0000248700000000, 0.0001400000000000 ] - [ 0.0000830200000000, 0.0000190100000000, 0.0001541600000000 ] - [ 0.0002501500000000, 0.0005253300000000, 0.0002985000000000 ] - [ 0.0003868000000000, -0.0002046400000000, 0.0000144500000000 ] - [ 0.0000701600000000, -0.0002220800000000, 0.0002213200000000 ] - [ 0.0001505200000000, 0.0000810400000000, 0.0000802700000000 ] - [ -0.0001930900000000, -0.0000308500000000, -0.0001444500000000 ] - [ 0.0000615000000000, -0.0000333200000000, -0.0001688800000000 ] - [ -0.0008038700000000, -0.0000707500000000, 0.0000064300000000 ] - [ 0.0001529700000000, -0.0000084100000000, -0.0001825200000000 ] - [ -0.0001008000000000, -0.0003798900000000, -0.0003780200000000 ] - [ 0.0000949300000000, -0.0002588000000000, -0.0004365200000000 ] - [ -0.0002191100000000, -0.0002272800000000, -0.0000783800000000 ] - [ 0.0002115600000000, -0.0003016400000000, -0.0004462500000000 ] - [ 0.0003064600000000, -0.0002084500000000, 0.0004180300000000 ] - [ 0.0013721300000000, -0.0020532900000000, 0.0010069800000000 ] - [ 0.0001999200000000, -0.0004081600000000, 0.0003937400000000 ] - [ -0.0001484600000000, -0.0001708200000000, 0.0004856600000000 ] - [ 0.0002331600000000, 0.0003611200000000, 0.0004432300000000 ] - [ -0.0001711900000000, 0.0002268100000000, 0.0001042500000000 ] - [ 0.0000998300000000, 0.0002710300000000, 0.0004236700000000 ] - [ -0.0000784900000000, 0.0003098000000000, 0.0003963800000000 ] - [ -0.0000457000000000, 0.0000599900000000, -0.0005477900000000 ] - [ 0.0002068600000000, 0.0003376900000000, -0.0003889900000000 ] - [ 0.0002668600000000, 0.0014471700000000, -0.0006811400000000 ] - [ 0.0003051100000000, 0.0001381900000000, -0.0003902000000000 ]- atom: 49 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ -0.0002254500000000, -0.0002890700000000, 0.0001657900000000 ] - [ 0.0002509700000000, -0.0003085100000000, 0.0001760300000000 ] - [ -0.0067102300000000, 0.0009963700000000, 0.0045244600000000 ] - [ 0.0005957800000000, -0.0002459800000000, 0.0002791800000000 ] - [ -0.0007043900000000, 0.0000796600000000, -0.0006984500000000 ] - [ 0.0002689000000000, -0.0003553000000000, -0.0000632600000000 ] - [ -0.0004057100000000, -0.0005452700000000, -0.0001595700000000 ] - [ 0.0002306000000000, -0.0001547900000000, -0.0000889200000000 ] - [ -0.0070980600000000, 0.0007744900000000, -0.0054479500000000 ] - [ 0.0005101600000000, 0.0002628100000000, -0.0002799700000000 ] - [ -0.0002434200000000, 0.0001520200000000, -0.0001627500000000 ] - [ 0.0001400200000000, 0.0002371100000000, -0.0001867600000000 ] - [ -0.0004738700000000, 0.0004938100000000, 0.0001257500000000 ] - [ 0.0003280300000000, 0.0001718600000000, 0.0000553300000000 ] - [ -0.0002817300000000, -0.0000670000000000, 0.0004362600000000 ] - [ 0.0003204700000000, 0.0003709200000000, 0.0001021600000000 ] - [ -0.0032614300000000, -0.0007021600000000, -0.0002457500000000 ] - [ -0.0000639600000000, -0.0002181200000000, -0.0003162500000000 ] - [ -0.0014372500000000, -0.0001155400000000, -0.0003336400000000 ] - [ -0.0001625800000000, -0.0002860000000000, -0.0003404000000000 ] - [ 0.0005695600000000, -0.0001897900000000, 0.0002849300000000 ] - [ 0.0005529100000000, -0.0003024200000000, 0.0003365800000000 ] - [ 0.0008077600000000, -0.0003229600000000, 0.0003235800000000 ] - [ 0.0007167500000000, -0.0001544300000000, 0.0003497300000000 ] - [ 0.0008963600000000, 0.0008500000000000, 0.0005910100000000 ] - [ 0.0011714300000000, -0.0003635600000000, 0.0000882300000000 ] - [ 0.0008455900000000, -0.0005624000000000, 0.0003154800000000 ] - [ 0.0009803500000000, 0.0006638400000000, 0.0003516000000000 ] - [ -0.0013957800000000, 0.0003921600000000, -0.0002694200000000 ] - [ -0.0001349100000000, 0.0002572600000000, -0.0003190900000000 ] - [ -0.0007828900000000, 0.0001711900000000, -0.0003222900000000 ] - [ -0.0003390800000000, 0.0002280900000000, -0.0003267200000000 ] - [ -0.0001565000000000, -0.0004106300000000, 0.0002511000000000 ] - [ 0.0000612100000000, -0.0003181900000000, 0.0002090900000000 ] - [ -0.0021405200000000, -0.0004744800000000, -0.0009398400000000 ] - [ 0.0003572400000000, -0.0003412800000000, 0.0000970400000000 ] - [ 0.0002724600000000, -0.0002444000000000, -0.0002572600000000 ] - [ -0.0000750600000000, -0.0005176200000000, 0.0000942100000000 ] - [ 0.0002303400000000, -0.0004173300000000, -0.0002363400000000 ] - [ -0.0000708700000000, -0.0002243400000000, -0.0001601100000000 ] - [ 0.0004788800000000, 0.0004195300000000, -0.0000854100000000 ] - [ -0.0011285200000000, 0.0004341600000000, 0.0002055900000000 ] - [ 0.0001449800000000, 0.0003180500000000, -0.0001915100000000 ] - [ -0.0000261200000000, 0.0002936800000000, -0.0002555000000000 ] - [ -0.0001527700000000, 0.0002218700000000, 0.0001082000000000 ] - [ 0.0000983300000000, 0.0004025600000000, 0.0002351400000000 ] - [ -0.0002254800000000, 0.0004630900000000, 0.0000484000000000 ] - [ 0.0001446200000000, 0.0002401600000000, 0.0002518800000000 ] - [ 0.0225621200000000, -0.0007166200000000, 0.0010198200000000 ] - [ -0.0000692900000000, 0.0001602400000000, 0.0000160000000000 ] - [ 0.0003579400000000, 0.0001603700000000, 0.0000207000000000 ] - [ 0.0000928600000000, 0.0001673000000000, 0.0000125400000000 ] - [ -0.0002101600000000, 0.0000299000000000, 0.0000468500000000 ] - [ -0.0002679400000000, 0.0001950100000000, -0.0000386100000000 ] - [ -0.0002104400000000, 0.0002724700000000, -0.0000716900000000 ] - [ -0.0002676400000000, 0.0000729000000000, -0.0000042300000000 ] - [ -0.0001709900000000, -0.0002007900000000, -0.0000455700000000 ] - [ -0.0002830600000000, -0.0000414400000000, -0.0000134400000000 ] - [ -0.0015816700000000, 0.0004039200000000, -0.0000269100000000 ] - [ -0.0007410800000000, -0.0002478800000000, -0.0000184500000000 ] - [ 0.0005003700000000, -0.0001096600000000, 0.0000604600000000 ] - [ 0.0000502200000000, -0.0001655200000000, 0.0000178000000000 ] - [ 0.0004170300000000, -0.0000814800000000, 0.0000095900000000 ] - [ 0.0000660100000000, -0.0001541400000000, 0.0000065100000000 ] - [ -0.0001731000000000, -0.0001863600000000, -0.0000281300000000 ] - [ -0.0002620800000000, 0.0002234900000000, -0.0002608300000000 ] - [ -0.0003749800000000, 0.0006222500000000, 0.0000042600000000 ] - [ -0.0004550800000000, -0.0001661800000000, -0.0002740400000000 ] - [ 0.0010954600000000, 0.0000264300000000, -0.0001877000000000 ] - [ -0.0001144200000000, 0.0000750800000000, 0.0001294800000000 ] - [ 0.0002662900000000, 0.0001164400000000, 0.0001539000000000 ] - [ -0.0000103400000000, 0.0000806100000000, 0.0001440200000000 ] - [ 0.0014200900000000, 0.0000864700000000, 0.0007123900000000 ] - [ -0.0001000500000000, -0.0000866000000000, 0.0001436400000000 ] - [ 0.0003561700000000, -0.0000110500000000, 0.0001770500000000 ] - [ -0.0000167700000000, -0.0000697800000000, 0.0001453200000000 ] - [ -0.0000787700000000, -0.0001184300000000, -0.0001458600000000 ] - [ -0.0001596100000000, -0.0000290900000000, -0.0001282400000000 ] - [ -0.0005847200000000, 0.0004683000000000, -0.0005241800000000 ] - [ -0.0003986000000000, -0.0002636400000000, -0.0000149700000000 ] - [ 0.0001284900000000, 0.0001263100000000, -0.0002953300000000 ] - [ -0.0000630500000000, 0.0002223000000000, -0.0003350400000000 ] - [ 0.0003560800000000, 0.0003758400000000, 0.0002807100000000 ] - [ -0.0001337200000000, 0.0001740000000000, -0.0003541300000000 ] - [ -0.0016027900000000, -0.0029434800000000, 0.0019106900000000 ] - [ -0.0002903200000000, 0.0001919100000000, 0.0002720100000000 ] - [ 0.0001729000000000, 0.0003096500000000, 0.0003545900000000 ] - [ -0.0001758300000000, 0.0001049200000000, 0.0002848700000000 ] - [ 0.0002413600000000, -0.0005781300000000, -0.0003722400000000 ] - [ -0.0001772700000000, -0.0001595100000000, 0.0003424100000000 ] - [ 0.0000523400000000, -0.0001133300000000, 0.0002839200000000 ] - [ -0.0000938300000000, -0.0001855500000000, 0.0003236100000000 ] - [ 0.0004446400000000, -0.0001207300000000, -0.0002012100000000 ] - [ -0.0001905300000000, -0.0001416700000000, -0.0002748500000000 ] - [ -0.0000048500000000, 0.0011592700000000, -0.0007237300000000 ] - [ -0.0001802300000000, -0.0002706600000000, -0.0002851700000000 ] - [ 0.0003299400000000, 0.0001347800000000, -0.0004547300000000 ] - [ -0.0002060700000000, 0.0000185200000000, -0.0001254500000000 ] - [ 0.0007132000000000, 0.0000923500000000, -0.0002752600000000 ] - [ -0.0002603200000000, -0.0000033700000000, -0.0001182400000000 ] - [ -0.0002838200000000, -0.0004132600000000, 0.0005257700000000 ] - [ -0.0001987800000000, 0.0000907400000000, 0.0000298900000000 ] - [ 0.0000674800000000, 0.0000523700000000, 0.0001490500000000 ] - [ 0.0000259400000000, 0.0000076200000000, 0.0001363200000000 ] - [ -0.0001387200000000, -0.0005526100000000, -0.0000075500000000 ] - [ -0.0002766400000000, 0.0001767500000000, 0.0002755600000000 ] - [ 0.0000327400000000, 0.0002028500000000, 0.0000696100000000 ] - [ -0.0000411000000000, -0.0001067500000000, 0.0002096300000000 ] - [ 0.0000830700000000, 0.0000053800000000, -0.0001453600000000 ] - [ -0.0001683200000000, 0.0000055800000000, -0.0001194100000000 ] - [ 0.0006947200000000, 0.0000427700000000, -0.0002952300000000 ] - [ -0.0002629300000000, -0.0000183400000000, -0.0001080600000000 ] - [ 0.0000839500000000, -0.0002223300000000, -0.0004509800000000 ] - [ -0.0001105000000000, -0.0003444000000000, -0.0003951700000000 ] - [ 0.0002011800000000, -0.0003750700000000, -0.0007481900000000 ] - [ -0.0002273300000000, -0.0003018900000000, -0.0003819600000000 ] - [ -0.0002891300000000, -0.0003963000000000, 0.0004088000000000 ] - [ -0.0013419000000000, 0.0014292100000000, -0.0001708000000000 ] - [ -0.0001829100000000, -0.0001881900000000, 0.0004323000000000 ] - [ 0.0001635000000000, -0.0004307500000000, 0.0003427300000000 ] - [ -0.0002163600000000, 0.0002417700000000, 0.0003852800000000 ] - [ 0.0001851900000000, 0.0003741600000000, 0.0007224200000000 ] - [ -0.0000836100000000, 0.0003351500000000, 0.0004164900000000 ] - [ 0.0000940700000000, 0.0002929100000000, 0.0004322700000000 ] - [ 0.0000224300000000, 0.0005448900000000, -0.0002782400000000 ] - [ -0.0002203500000000, 0.0002499000000000, -0.0004423100000000 ] - [ -0.0002816100000000, -0.0008364100000000, -0.0001498500000000 ] - [ -0.0003212600000000, 0.0004652100000000, -0.0004375500000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000972500000000, -0.0009298600000000, 0.0001720200000000 ] - [ 0.0001200900000000, -0.0004200300000000, 0.0001825700000000 ] - [ -0.0004975000000000, 0.0018536900000000, 0.0005540300000000 ] - [ 0.0000093600000000, -0.0000800000000000, 0.0001497300000000 ] - [ -0.0003009800000000, -0.0001508800000000, 0.0004935500000000 ] - [ 0.0000466000000000, -0.0002008800000000, -0.0001052500000000 ] - [ 0.0002874300000000, -0.0006717800000000, -0.0004962900000000 ] - [ -0.0000911600000000, -0.0003301500000000, -0.0001897200000000 ] - [ -0.0002640300000000, 0.0021451700000000, 0.0007191600000000 ] - [ -0.0000290300000000, 0.0004337900000000, -0.0001365900000000 ] - [ -0.0000927900000000, -0.0004014800000000, -0.0002553800000000 ] - [ 0.0000132100000000, 0.0000888700000000, -0.0001777900000000 ] - [ -0.0005230900000000, 0.0001330000000000, -0.0002700000000000 ] - [ 0.0001448900000000, 0.0002983100000000, 0.0001130300000000 ] - [ 0.0001411200000000, -0.0000356900000000, 0.0007069100000000 ] - [ 0.0000123200000000, 0.0002248500000000, 0.0001751100000000 ] - [ -0.0010331100000000, 0.0098454200000000, -0.0002713200000000 ] - [ -0.0005346800000000, -0.0001663500000000, -0.0003297900000000 ] - [ -0.0007738600000000, -0.0014462300000000, -0.0002703500000000 ] - [ -0.0004773100000000, -0.0003199300000000, -0.0003248700000000 ] - [ 0.0004841600000000, -0.0004588000000000, 0.0003190600000000 ] - [ 0.0005990900000000, -0.0003969300000000, 0.0003073800000000 ] - [ 0.0006664700000000, -0.0000266000000000, 0.0002826900000000 ] - [ 0.0004881900000000, -0.0000503100000000, 0.0002827800000000 ] - [ -0.0001525700000000, -0.0000022300000000, 0.0000861000000000 ] - [ 0.0012261100000000, 0.0000802700000000, 0.0002692600000000 ] - [ 0.0012152400000000, -0.0000787600000000, 0.0001817300000000 ] - [ 0.0000627700000000, 0.0001288600000000, 0.0002460600000000 ] - [ -0.0006488800000000, 0.0009060400000000, -0.0003337100000000 ] - [ -0.0004978800000000, 0.0003385800000000, -0.0003235300000000 ] - [ -0.0005590800000000, -0.0001559200000000, -0.0003586300000000 ] - [ -0.0005274900000000, 0.0001338500000000, -0.0003225900000000 ] - [ 0.0000179000000000, -0.0006239800000000, 0.0002596700000000 ] - [ -0.0000987300000000, -0.0004282200000000, 0.0002100700000000 ] - [ 0.0002501600000000, 0.0004255400000000, 0.0007091700000000 ] - [ 0.0000634500000000, -0.0002321200000000, 0.0001803200000000 ] - [ 0.0000243700000000, -0.0002658000000000, -0.0001771700000000 ] - [ 0.0001750000000000, -0.0003014300000000, -0.0000172300000000 ] - [ 0.0001343200000000, -0.0003954600000000, -0.0002295000000000 ] - [ -0.0000989600000000, -0.0004642200000000, -0.0003077100000000 ] - [ 0.0001386100000000, 0.0004713300000000, -0.0001634200000000 ] - [ -0.0001269200000000, 0.0010390600000000, -0.0000069300000000 ] - [ 0.0000706600000000, 0.0002384800000000, -0.0002279400000000 ] - [ 0.0000584500000000, 0.0000253400000000, -0.0002585400000000 ] - [ 0.0001480700000000, 0.0002743100000000, 0.0000100800000000 ] - [ -0.0001029900000000, 0.0003592500000000, 0.0001873600000000 ] - [ -0.0001617500000000, 0.0002474900000000, 0.0003524500000000 ] - [ 0.0000172500000000, 0.0003012300000000, 0.0002316900000000 ] - [ 0.0010014500000000, -0.0207610400000000, -0.0017915700000000 ] - [ 0.0002032900000000, 0.0000753000000000, 0.0000195500000000 ] - [ 0.0002045000000000, 0.0004861600000000, 0.0000347600000000 ] - [ 0.0001949900000000, 0.0002070900000000, 0.0000167900000000 ] - [ -0.0000916500000000, 0.0001441100000000, 0.0000036700000000 ] - [ -0.0002915300000000, 0.0001447900000000, -0.0000112200000000 ] - [ -0.0003341400000000, 0.0001426500000000, -0.0000132900000000 ] - [ -0.0001691800000000, 0.0001444700000000, -0.0000090600000000 ] - [ -0.0001625800000000, 0.0000520900000000, -0.0000224500000000 ] - [ -0.0003224400000000, 0.0000013900000000, -0.0000306400000000 ] - [ -0.0007633600000000, -0.0003142400000000, -0.0001223000000000 ] - [ -0.0001169000000000, -0.0002945400000000, -0.0000532900000000 ] - [ 0.0002538900000000, -0.0001371600000000, 0.0001573600000000 ] - [ 0.0001981800000000, -0.0001769200000000, 0.0000196900000000 ] - [ 0.0002826400000000, -0.0000019900000000, 0.0000291700000000 ] - [ 0.0002094200000000, -0.0001151300000000, 0.0000213200000000 ] - [ 0.0000318200000000, 0.0003063500000000, -0.0002551300000000 ] - [ -0.0002408700000000, 0.0001644100000000, -0.0002305800000000 ] - [ -0.0003388100000000, 0.0002025000000000, -0.0000564700000000 ] - [ 0.0000187000000000, 0.0000972700000000, -0.0001148500000000 ] - [ 0.0002511900000000, -0.0004381100000000, -0.0006231600000000 ] - [ 0.0001002700000000, 0.0000151500000000, 0.0001461500000000 ] - [ 0.0001411800000000, 0.0003738500000000, 0.0001891800000000 ] - [ 0.0001115300000000, 0.0001427500000000, 0.0001584800000000 ] - [ 0.0003474100000000, 0.0010625400000000, 0.0031061000000000 ] - [ 0.0001011200000000, -0.0001425200000000, 0.0001628500000000 ] - [ 0.0001585500000000, 0.0002278900000000, 0.0000503100000000 ] - [ 0.0001042100000000, -0.0000271900000000, 0.0001526900000000 ] - [ 0.0000021100000000, 0.0000654900000000, -0.0000814800000000 ] - [ -0.0002220000000000, -0.0000064900000000, -0.0001076100000000 ] - [ -0.0001677500000000, -0.0002042500000000, -0.0002396500000000 ] - [ -0.0000847400000000, -0.0001602700000000, -0.0001812900000000 ] - [ 0.0000770900000000, 0.0003688400000000, -0.0004177800000000 ] - [ -0.0000042200000000, 0.0002211000000000, -0.0003179400000000 ] - [ 0.0000594800000000, 0.0000799300000000, -0.0000009000000000 ] - [ 0.0000305800000000, 0.0001360900000000, -0.0002913200000000 ] - [ 0.0024762500000000, 0.0017114700000000, -0.0013955400000000 ] - [ -0.0001510700000000, 0.0000722800000000, 0.0002496600000000 ] - [ -0.0000931500000000, 0.0005044000000000, 0.0003916200000000 ] - [ 0.0000229700000000, 0.0002820100000000, 0.0003373400000000 ] - [ 0.0001093800000000, -0.0005258300000000, 0.0001815800000000 ] - [ -0.0000369900000000, -0.0002502600000000, 0.0003252900000000 ] - [ -0.0000366500000000, 0.0000256100000000, 0.0002737500000000 ] - [ -0.0000380200000000, -0.0001083400000000, 0.0002941600000000 ] - [ 0.0006863400000000, 0.0003874300000000, 0.0001733100000000 ] - [ -0.0000669400000000, -0.0001451000000000, -0.0002603700000000 ] - [ -0.0011603100000000, 0.0017393600000000, -0.0014175200000000 ] - [ 0.0000586600000000, -0.0002056300000000, -0.0003345900000000 ] - [ 0.0002573500000000, 0.0006352300000000, -0.0010003200000000 ] - [ -0.0000579600000000, 0.0000287400000000, -0.0001535500000000 ] - [ -0.0001693900000000, 0.0014089000000000, 0.0009273600000000 ] - [ -0.0000684000000000, 0.0000046000000000, -0.0001394200000000 ] - [ -0.0001616800000000, -0.0005959900000000, 0.0003329500000000 ] - [ 0.0000515700000000, -0.0001393600000000, 0.0001339500000000 ] - [ 0.0000091100000000, 0.0002346000000000, 0.0001527100000000 ] - [ 0.0000527300000000, 0.0001158000000000, 0.0001539300000000 ] - [ 0.0001597900000000, -0.0003319800000000, 0.0002346700000000 ] - [ -0.0000703900000000, -0.0001398800000000, 0.0002205500000000 ] - [ -0.0000837200000000, 0.0003047600000000, 0.0000700800000000 ] - [ 0.0001179500000000, 0.0001097200000000, 0.0001069500000000 ] - [ -0.0000482600000000, 0.0002227600000000, -0.0000558500000000 ] - [ -0.0000682800000000, 0.0000301200000000, -0.0001317100000000 ] - [ 0.0000390300000000, -0.0002157100000000, -0.0004654800000000 ] - [ -0.0000669500000000, -0.0000507800000000, -0.0001531400000000 ] - [ -0.0000313400000000, -0.0001781700000000, -0.0004591800000000 ] - [ 0.0000238800000000, -0.0002612600000000, -0.0004269900000000 ] - [ 0.0000419200000000, -0.0004112900000000, -0.0002747300000000 ] - [ -0.0000654900000000, -0.0003445700000000, -0.0003928400000000 ] - [ 0.0001402600000000, -0.0004482600000000, 0.0004021400000000 ] - [ -0.0013419200000000, -0.0000980300000000, -0.0000951300000000 ] - [ -0.0001058000000000, -0.0001718900000000, 0.0004417300000000 ] - [ 0.0001435900000000, -0.0000659400000000, 0.0004792000000000 ] - [ -0.0000257000000000, 0.0002135200000000, 0.0004264100000000 ] - [ -0.0000566000000000, 0.0001101000000000, 0.0004749400000000 ] - [ 0.0000030500000000, 0.0003838500000000, 0.0003994700000000 ] - [ 0.0000329600000000, 0.0004368900000000, 0.0004111000000000 ] - [ -0.0009878000000000, 0.0009429100000000, 0.0000386400000000 ] - [ 0.0001109500000000, 0.0003412400000000, -0.0003805100000000 ] - [ 0.0009060900000000, 0.0010872400000000, -0.0007725800000000 ] - [ -0.0001496300000000, 0.0003136900000000, -0.0004478700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001869900000000, 0.0004125600000000, 0.0001346100000000 ] - [ -0.0000315300000000, -0.0001003000000000, 0.0001248200000000 ] - [ 0.0005908100000000, -0.0023832800000000, -0.0002424200000000 ] - [ 0.0000794100000000, -0.0004415600000000, 0.0001586100000000 ] - [ 0.0002130500000000, -0.0003752400000000, -0.0008030400000000 ] - [ -0.0001354700000000, -0.0003208600000000, -0.0002024600000000 ] - [ -0.0003737200000000, 0.0001529600000000, 0.0001878900000000 ] - [ 0.0000025500000000, -0.0001901000000000, -0.0001178600000000 ] - [ 0.0001966100000000, -0.0016268400000000, -0.0010079200000000 ] - [ -0.0000592700000000, 0.0000858700000000, -0.0001709200000000 ] - [ 0.0000039200000000, 0.0009255100000000, -0.0000510800000000 ] - [ -0.0001010600000000, 0.0004329200000000, -0.0001297900000000 ] - [ 0.0006114000000000, 0.0003824000000000, 0.0005800400000000 ] - [ -0.0000556300000000, 0.0002201600000000, 0.0001950300000000 ] - [ -0.0000528900000000, 0.0005598400000000, -0.0003965500000000 ] - [ 0.0000767500000000, 0.0002963800000000, 0.0001331600000000 ] - [ -0.0000104500000000, -0.0108688700000000, -0.0003604800000000 ] - [ -0.0005641800000000, -0.0003069400000000, -0.0003155100000000 ] - [ -0.0003272700000000, 0.0009760200000000, -0.0003735600000000 ] - [ -0.0006237700000000, -0.0001496800000000, -0.0003190800000000 ] - [ 0.0006166500000000, -0.0000114100000000, 0.0003277500000000 ] - [ 0.0005012900000000, -0.0000736800000000, 0.0003376000000000 ] - [ 0.0004321000000000, -0.0004441500000000, 0.0003611900000000 ] - [ 0.0006135800000000, -0.0004211100000000, 0.0003618100000000 ] - [ 0.0012531100000000, 0.0004688400000000, 0.0005587500000000 ] - [ -0.0001298600000000, 0.0003888800000000, 0.0003750200000000 ] - [ -0.0001127200000000, 0.0005539400000000, 0.0004614800000000 ] - [ 0.0010373300000000, 0.0003431900000000, 0.0003980900000000 ] - [ -0.0004506800000000, -0.0004364100000000, -0.0003107800000000 ] - [ -0.0006030400000000, 0.0001312900000000, -0.0003211800000000 ] - [ -0.0005420200000000, 0.0006279500000000, -0.0002858400000000 ] - [ -0.0005718100000000, 0.0003379500000000, -0.0003207700000000 ] - [ -0.0001391100000000, -0.0000402800000000, 0.0001574400000000 ] - [ -0.0000198300000000, -0.0002367500000000, 0.0002075300000000 ] - [ -0.0003664300000000, -0.0010956400000000, -0.0002887500000000 ] - [ -0.0001844700000000, -0.0004337200000000, 0.0002378400000000 ] - [ 0.0000957300000000, -0.0004013400000000, -0.0002394400000000 ] - [ -0.0000549200000000, -0.0003666100000000, -0.0004005800000000 ] - [ -0.0000146000000000, -0.0002702100000000, -0.0001867900000000 ] - [ 0.0002187300000000, -0.0002016800000000, -0.0001098900000000 ] - [ -0.0000200600000000, 0.0001923300000000, -0.0002543700000000 ] - [ 0.0002453000000000, -0.0003741600000000, -0.0004074600000000 ] - [ 0.0000541300000000, 0.0004468200000000, -0.0001977200000000 ] - [ 0.0000616200000000, 0.0006417800000000, -0.0001580100000000 ] - [ -0.0002685900000000, 0.0003903300000000, 0.0004089100000000 ] - [ -0.0000167600000000, 0.0003064800000000, 0.0002293500000000 ] - [ 0.0000418600000000, 0.0004198600000000, 0.0000654600000000 ] - [ -0.0001369000000000, 0.0003652300000000, 0.0001846800000000 ] - [ -0.0006390100000000, 0.0215988500000000, 0.0017804600000000 ] - [ 0.0002273100000000, 0.0002137400000000, 0.0000158500000000 ] - [ 0.0002259500000000, -0.0001993600000000, 0.0000001900000000 ] - [ 0.0002334500000000, 0.0000798700000000, 0.0000183100000000 ] - [ -0.0003383800000000, 0.0001455600000000, -0.0000389400000000 ] - [ -0.0001386800000000, 0.0001441500000000, -0.0000237800000000 ] - [ -0.0000963700000000, 0.0001446400000000, -0.0000207800000000 ] - [ -0.0002611200000000, 0.0001437900000000, -0.0000254700000000 ] - [ -0.0002656900000000, -0.0003414500000000, -0.0000104000000000 ] - [ -0.0001069400000000, -0.0002911200000000, -0.0000039600000000 ] - [ 0.0003384300000000, 0.0000224300000000, 0.0000870900000000 ] - [ -0.0003146700000000, 0.0000055400000000, 0.0000181700000000 ] - [ 0.0001763300000000, -0.0001513100000000, -0.0001233500000000 ] - [ 0.0002317800000000, -0.0001111800000000, 0.0000147500000000 ] - [ 0.0001474800000000, -0.0002879700000000, 0.0000064500000000 ] - [ 0.0002204800000000, -0.0001740000000000, 0.0000140500000000 ] - [ -0.0002710900000000, -0.0001443100000000, -0.0000566300000000 ] - [ 0.0000018900000000, -0.0000032100000000, -0.0000813100000000 ] - [ 0.0001012600000000, -0.0000453400000000, -0.0002566500000000 ] - [ -0.0002589700000000, 0.0000630400000000, -0.0001975900000000 ] - [ -0.0000127100000000, 0.0006044300000000, 0.0009359700000000 ] - [ 0.0001390600000000, 0.0001465000000000, 0.0001666800000000 ] - [ 0.0000982400000000, -0.0002136000000000, 0.0001238500000000 ] - [ 0.0001273500000000, 0.0000175300000000, 0.0001546600000000 ] - [ -0.0001080300000000, -0.0012301600000000, -0.0028225600000000 ] - [ 0.0001381200000000, -0.0000179300000000, 0.0001500700000000 ] - [ 0.0000810100000000, -0.0003904600000000, 0.0002620600000000 ] - [ 0.0001344600000000, -0.0001355800000000, 0.0001608300000000 ] - [ -0.0002367400000000, -0.0002246300000000, -0.0002336100000000 ] - [ -0.0000166100000000, -0.0001552100000000, -0.0002050300000000 ] - [ -0.0000677400000000, 0.0000380900000000, -0.0000696800000000 ] - [ -0.0001551800000000, -0.0000014600000000, -0.0001307700000000 ] - [ -0.0000292900000000, -0.0000147000000000, -0.0001893100000000 ] - [ 0.0000533500000000, 0.0001332300000000, -0.0002904300000000 ] - [ -0.0000113100000000, 0.0002731700000000, -0.0006099500000000 ] - [ 0.0000183300000000, 0.0002184200000000, -0.0003168400000000 ] - [ -0.0025536600000000, -0.0013699200000000, 0.0020207200000000 ] - [ 0.0001028700000000, 0.0002832800000000, 0.0003595400000000 ] - [ 0.0000434000000000, -0.0001509000000000, 0.0002166900000000 ] - [ -0.0000711000000000, 0.0000722100000000, 0.0002712300000000 ] - [ -0.0001587700000000, 0.0001740000000000, 0.0004310600000000 ] - [ -0.0000116500000000, -0.0001041900000000, 0.0002831800000000 ] - [ -0.0000126700000000, -0.0003815900000000, 0.0003354300000000 ] - [ -0.0000102700000000, -0.0002477100000000, 0.0003148500000000 ] - [ -0.0006439100000000, -0.0007448600000000, -0.0007858800000000 ] - [ 0.0001162600000000, -0.0002101500000000, -0.0003479900000000 ] - [ 0.0011864400000000, -0.0020638400000000, 0.0007896500000000 ] - [ -0.0000093900000000, -0.0001493000000000, -0.0002740100000000 ] - [ -0.0003641900000000, -0.0006138000000000, 0.0007202200000000 ] - [ -0.0000454000000000, -0.0000034600000000, -0.0001355600000000 ] - [ 0.0000643600000000, -0.0013687600000000, -0.0011991000000000 ] - [ -0.0000340700000000, 0.0000200100000000, -0.0001505400000000 ] - [ 0.0002650800000000, 0.0006235300000000, -0.0000430200000000 ] - [ 0.0000511200000000, 0.0001648300000000, 0.0001565400000000 ] - [ 0.0000932200000000, -0.0002104100000000, 0.0001377600000000 ] - [ 0.0000505600000000, -0.0000915300000000, 0.0001364500000000 ] - [ -0.0000551000000000, 0.0003114400000000, 0.0000555300000000 ] - [ 0.0001729800000000, 0.0001165100000000, 0.0000691100000000 ] - [ 0.0001855700000000, -0.0003318400000000, 0.0002199700000000 ] - [ -0.0000145500000000, -0.0001353000000000, 0.0001828000000000 ] - [ -0.0000544100000000, -0.0002484100000000, -0.0002346100000000 ] - [ -0.0000388500000000, -0.0000555000000000, -0.0001599300000000 ] - [ -0.0001432100000000, 0.0001878900000000, 0.0001781200000000 ] - [ -0.0000359100000000, 0.0000253900000000, -0.0001367100000000 ] - [ 0.0000172400000000, -0.0004229500000000, -0.0003719700000000 ] - [ -0.0000389600000000, -0.0003406600000000, -0.0004039500000000 ] - [ -0.0000571300000000, -0.0001904100000000, -0.0005575400000000 ] - [ 0.0000512500000000, -0.0002568100000000, -0.0004376300000000 ] - [ -0.0001255300000000, -0.0001523000000000, 0.0004291500000000 ] - [ 0.0013655100000000, -0.0005014600000000, 0.0009308000000000 ] - [ 0.0001204500000000, -0.0004326600000000, 0.0003887700000000 ] - [ -0.0001287400000000, -0.0005360400000000, 0.0003522100000000 ] - [ 0.0000410600000000, 0.0003886200000000, 0.0004042000000000 ] - [ 0.0000708000000000, 0.0004916500000000, 0.0003576400000000 ] - [ 0.0000112400000000, 0.0002158200000000, 0.0004294600000000 ] - [ -0.0000181500000000, 0.0001632800000000, 0.0004208700000000 ] - [ 0.0009847700000000, -0.0003468400000000, -0.0008757400000000 ] - [ -0.0001263700000000, 0.0002637200000000, -0.0004476100000000 ] - [ -0.0009093800000000, -0.0004765600000000, -0.0000642300000000 ] - [ 0.0001355800000000, 0.0002873400000000, -0.0003831200000000 ]- atom: 49 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ 0.0000555900000000, -0.0002364700000000, 0.0002355200000000 ] - [ 0.0000296800000000, -0.0002526400000000, 0.0001796500000000 ] - [ -0.0038560900000000, 0.0008301800000000, 0.0063471000000000 ] - [ -0.0000620800000000, -0.0002451900000000, 0.0002458700000000 ] - [ 0.0002562500000000, 0.0005192600000000, -0.0007301500000000 ] - [ -0.0000857400000000, -0.0002039700000000, -0.0002115300000000 ] - [ 0.0001848200000000, -0.0007323400000000, -0.0005378500000000 ] - [ -0.0001101000000000, -0.0003178700000000, -0.0002259600000000 ] - [ 0.0045470200000000, 0.0007912600000000, 0.0069145100000000 ] - [ 0.0001035900000000, 0.0002821500000000, -0.0000856900000000 ] - [ -0.0000554500000000, 0.0002383700000000, -0.0000781500000000 ] - [ -0.0000298400000000, 0.0002652000000000, -0.0001315600000000 ] - [ -0.0005521600000000, -0.0005066300000000, -0.0003768300000000 ] - [ 0.0001089500000000, 0.0002221400000000, 0.0000945800000000 ] - [ -0.0000190400000000, 0.0007650600000000, -0.0002260900000000 ] - [ 0.0000867900000000, 0.0003265100000000, 0.0001118200000000 ] - [ -0.0006577300000000, -0.0006577400000000, 0.0020950000000000 ] - [ -0.0005385700000000, -0.0002220300000000, -0.0002478500000000 ] - [ -0.0004988100000000, -0.0003241500000000, 0.0004103700000000 ] - [ -0.0005620500000000, -0.0002139100000000, -0.0002554800000000 ] - [ 0.0005530800000000, -0.0002528700000000, 0.0001718800000000 ] - [ 0.0005635100000000, -0.0002477200000000, 0.0002520700000000 ] - [ 0.0005899000000000, -0.0002350600000000, -0.0005255800000000 ] - [ 0.0005223700000000, -0.0001517100000000, -0.0000021600000000 ] - [ 0.0007416600000000, 0.0003332400000000, 0.0009117700000000 ] - [ 0.0004822000000000, 0.0002954500000000, 0.0005465900000000 ] - [ 0.0003754200000000, 0.0002502500000000, 0.0008596300000000 ] - [ 0.0006445000000000, 0.0002436300000000, 0.0005570500000000 ] - [ -0.0005147500000000, 0.0001062300000000, -0.0020428400000000 ] - [ -0.0005658700000000, 0.0002536800000000, -0.0004104600000000 ] - [ -0.0005452900000000, 0.0001856300000000, -0.0005001400000000 ] - [ -0.0005570300000000, 0.0002359900000000, -0.0003612700000000 ] - [ -0.0000816800000000, -0.0003273300000000, 0.0002410000000000 ] - [ -0.0000326600000000, -0.0003247500000000, 0.0002302000000000 ] - [ 0.0011922400000000, 0.0000544800000000, 0.0020189400000000 ] - [ 0.0000624100000000, -0.0003324800000000, 0.0002929400000000 ] - [ 0.0001567300000000, -0.0002639500000000, -0.0002677700000000 ] - [ -0.0001542400000000, -0.0001019100000000, -0.0004127100000000 ] - [ 0.0001316900000000, -0.0003814400000000, -0.0002674800000000 ] - [ -0.0000499800000000, -0.0004707100000000, -0.0003122400000000 ] - [ -0.0001075000000000, 0.0003407700000000, -0.0001177300000000 ] - [ -0.0005717600000000, 0.0005150200000000, 0.0010565900000000 ] - [ 0.0000297600000000, 0.0003466200000000, -0.0001817200000000 ] - [ 0.0000869000000000, 0.0003294300000000, -0.0001786200000000 ] - [ 0.0002133100000000, 0.0000787200000000, 0.0000231300000000 ] - [ -0.0001339000000000, 0.0003007500000000, 0.0001586600000000 ] - [ 0.0000561100000000, 0.0005029900000000, 0.0000632100000000 ] - [ -0.0001552100000000, 0.0004051600000000, 0.0001488300000000 ] - [ -0.0004651200000000, -0.0016790700000000, -0.0250872300000000 ] - [ 0.0002204800000000, 0.0001448600000000, -0.0000408400000000 ] - [ 0.0002183200000000, 0.0001586200000000, -0.0000631700000000 ] - [ 0.0002204600000000, 0.0001419200000000, -0.0000074400000000 ] - [ -0.0001644600000000, 0.0001376200000000, 0.0002611300000000 ] - [ -0.0002308700000000, 0.0001349900000000, 0.0000650400000000 ] - [ -0.0002827300000000, 0.0001224500000000, 0.0002601300000000 ] - [ -0.0001953700000000, 0.0001358300000000, 0.0000676600000000 ] - [ -0.0001951200000000, -0.0001488500000000, -0.0001020200000000 ] - [ -0.0002215200000000, -0.0001551200000000, -0.0000479500000000 ] - [ -0.0002088900000000, -0.0002461100000000, -0.0011543100000000 ] - [ -0.0002683400000000, -0.0001944200000000, -0.0003134000000000 ] - [ 0.0001781000000000, -0.0002842300000000, 0.0007738900000000 ] - [ 0.0002190500000000, -0.0001455700000000, 0.0000633900000000 ] - [ 0.0002285500000000, -0.0001521600000000, 0.0002518800000000 ] - [ 0.0002307200000000, -0.0001455400000000, 0.0000689600000000 ] - [ -0.0002196900000000, -0.0000787100000000, -0.0001697400000000 ] - [ -0.0000793800000000, 0.0000459600000000, -0.0001653400000000 ] - [ -0.0006756300000000, 0.0007379500000000, -0.0002178800000000 ] - [ 0.0001449300000000, 0.0002456600000000, -0.0001645800000000 ] - [ 0.0001587300000000, -0.0009637800000000, 0.0031490100000000 ] - [ 0.0001154500000000, 0.0000795600000000, 0.0001739200000000 ] - [ 0.0001370100000000, 0.0002000500000000, 0.0002111300000000 ] - [ 0.0001182500000000, 0.0000927900000000, 0.0001610300000000 ] - [ 0.0001519200000000, 0.0033552400000000, 0.0035455100000000 ] - [ 0.0001268500000000, -0.0000705800000000, 0.0001451100000000 ] - [ 0.0000679400000000, -0.0001598300000000, 0.0001044900000000 ] - [ 0.0001302700000000, -0.0000919000000000, 0.0001435300000000 ] - [ -0.0000386900000000, 0.0000296200000000, -0.0001473300000000 ] - [ -0.0001604500000000, -0.0000463100000000, -0.0001585600000000 ] - [ 0.0006423500000000, -0.0008649900000000, 0.0003686600000000 ] - [ -0.0003297300000000, -0.0002213000000000, -0.0000422700000000 ] - [ 0.0000329000000000, 0.0001242800000000, -0.0002192300000000 ] - [ 0.0000226700000000, 0.0001701800000000, -0.0002826900000000 ] - [ 0.0000417800000000, 0.0003525900000000, 0.0005533200000000 ] - [ 0.0000406600000000, 0.0001695200000000, -0.0002607700000000 ] - [ -0.0013375500000000, -0.0015254800000000, 0.0000117000000000 ] - [ 0.0000097900000000, 0.0001670300000000, 0.0002709200000000 ] - [ -0.0000548000000000, 0.0002337600000000, 0.0001213800000000 ] - [ -0.0000116900000000, 0.0001825900000000, 0.0002670700000000 ] - [ 0.0000170800000000, -0.0000155600000000, 0.0013398700000000 ] - [ -0.0000323300000000, -0.0001843500000000, 0.0003553300000000 ] - [ -0.0000152200000000, -0.0002103400000000, 0.0003796200000000 ] - [ -0.0000195800000000, -0.0001780500000000, 0.0003228800000000 ] - [ 0.0000374600000000, -0.0000746700000000, -0.0005843300000000 ] - [ 0.0000234100000000, -0.0001658000000000, -0.0003467200000000 ] - [ 0.0003640400000000, -0.0012637300000000, -0.0005712200000000 ] - [ 0.0000094000000000, -0.0001850200000000, -0.0003348200000000 ] - [ 0.0000229700000000, -0.0001011400000000, -0.0003641000000000 ] - [ -0.0000515400000000, 0.0000052800000000, -0.0001556100000000 ] - [ -0.0000189600000000, 0.0015008100000000, 0.0002815600000000 ] - [ -0.0000423400000000, 0.0000283200000000, -0.0001623700000000 ] - [ -0.0005265700000000, -0.0004895000000000, 0.0007663300000000 ] - [ 0.0001952800000000, -0.0000434600000000, 0.0002322000000000 ] - [ 0.0000105400000000, 0.0000791000000000, 0.0001727300000000 ] - [ 0.0000668200000000, 0.0000384100000000, 0.0001551300000000 ] - [ 0.0005510000000000, 0.0005922400000000, -0.0000132600000000 ] - [ -0.0001755100000000, 0.0001693700000000, 0.0001076500000000 ] - [ 0.0001312300000000, -0.0001283200000000, 0.0000947800000000 ] - [ 0.0000313400000000, -0.0000336300000000, 0.0001287100000000 ] - [ -0.0000724300000000, 0.0001387800000000, -0.0000992200000000 ] - [ -0.0000472000000000, -0.0000025900000000, -0.0001412800000000 ] - [ -0.0002495300000000, -0.0004979700000000, 0.0007446700000000 ] - [ -0.0000422000000000, -0.0000102800000000, -0.0001264100000000 ] - [ -0.0000071600000000, -0.0003192900000000, -0.0003462000000000 ] - [ -0.0000083400000000, -0.0003135300000000, -0.0003776800000000 ] - [ 0.0000640900000000, -0.0002627100000000, -0.0000100000000000 ] - [ -0.0000244600000000, -0.0003036100000000, -0.0003273800000000 ] - [ -0.0000561200000000, -0.0003064300000000, 0.0003190100000000 ] - [ 0.0004317900000000, -0.0007431800000000, 0.0000197800000000 ] - [ -0.0000012800000000, -0.0002992200000000, 0.0003495200000000 ] - [ 0.0000189600000000, -0.0003006500000000, 0.0002974500000000 ] - [ 0.0000537800000000, 0.0002973200000000, 0.0005399600000000 ] - [ -0.0000461500000000, 0.0002704000000000, 0.0008906000000000 ] - [ 0.0000183200000000, 0.0002886500000000, 0.0004555600000000 ] - [ 0.0000032800000000, 0.0002880400000000, 0.0004655500000000 ] - [ -0.0000051300000000, 0.0003001300000000, -0.0006084500000000 ] - [ -0.0000337400000000, 0.0002977100000000, -0.0004782000000000 ] - [ -0.0002022400000000, -0.0001427900000000, -0.0007541900000000 ] - [ 0.0000331400000000, 0.0002768700000000, -0.0004905800000000 ]- atom: 49 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ 0.0000344200000000, -0.0002864400000000, 0.0000730500000000 ] - [ 0.0000609800000000, -0.0002687100000000, 0.0001283200000000 ] - [ 0.0037262500000000, -0.0012794700000000, -0.0058301800000000 ] - [ 0.0001596200000000, -0.0002776600000000, 0.0000707200000000 ] - [ -0.0003417500000000, -0.0010358800000000, 0.0004291600000000 ] - [ -0.0000011700000000, -0.0003174900000000, -0.0000956700000000 ] - [ -0.0002735100000000, 0.0002074700000000, 0.0002309200000000 ] - [ 0.0000224300000000, -0.0002042000000000, -0.0000812600000000 ] - [ -0.0049153800000000, -0.0002517500000000, -0.0074714900000000 ] - [ -0.0001543400000000, 0.0002403200000000, -0.0002265300000000 ] - [ -0.0000312600000000, 0.0002829600000000, -0.0002315400000000 ] - [ -0.0000594000000000, 0.0002569800000000, -0.0001766800000000 ] - [ 0.0006402000000000, 0.0010281100000000, 0.0006788600000000 ] - [ -0.0000131700000000, 0.0002964200000000, 0.0002064100000000 ] - [ 0.0001077800000000, -0.0002450900000000, 0.0005321700000000 ] - [ 0.0000084500000000, 0.0002011200000000, 0.0001946700000000 ] - [ -0.0004648700000000, 0.0001654100000000, -0.0027196600000000 ] - [ -0.0005609600000000, -0.0002455900000000, -0.0003928500000000 ] - [ -0.0006178200000000, -0.0001338300000000, -0.0010439000000000 ] - [ -0.0005378300000000, -0.0002543400000000, -0.0003842000000000 ] - [ 0.0005528000000000, -0.0002147400000000, 0.0004685000000000 ] - [ 0.0005384100000000, -0.0002201100000000, 0.0003894100000000 ] - [ 0.0005179000000000, -0.0002324400000000, 0.0011677700000000 ] - [ 0.0005882500000000, -0.0003094800000000, 0.0006272200000000 ] - [ 0.0003593400000000, 0.0001352900000000, -0.0002735900000000 ] - [ 0.0006283800000000, 0.0001565700000000, 0.0001010900000000 ] - [ 0.0007294800000000, 0.0002163000000000, -0.0002170600000000 ] - [ 0.0004766500000000, 0.0002432500000000, 0.0000919500000000 ] - [ -0.0006064000000000, 0.0003643700000000, 0.0013837700000000 ] - [ -0.0005338700000000, 0.0002143400000000, -0.0002301500000000 ] - [ -0.0005557600000000, 0.0002824800000000, -0.0001396700000000 ] - [ -0.0005441600000000, 0.0002319600000000, -0.0002808100000000 ] - [ -0.0000349200000000, -0.0003406800000000, 0.0001777300000000 ] - [ -0.0000842300000000, -0.0003425000000000, 0.0001914600000000 ] - [ -0.0012462500000000, -0.0006888300000000, -0.0015216000000000 ] - [ -0.0001785300000000, -0.0003341800000000, 0.0001268300000000 ] - [ -0.0000358400000000, -0.0004028400000000, -0.0001503600000000 ] - [ 0.0002718000000000, -0.0005672500000000, -0.0000050100000000 ] - [ -0.0000100100000000, -0.0002865400000000, -0.0001509800000000 ] - [ 0.0001683000000000, -0.0001990400000000, -0.0001048100000000 ] - [ 0.0002294800000000, 0.0003278000000000, -0.0003019100000000 ] - [ 0.0005865400000000, 0.0001545200000000, -0.0014806900000000 ] - [ 0.0000899200000000, 0.0003200700000000, -0.0002398500000000 ] - [ 0.0000319000000000, 0.0003397900000000, -0.0002407400000000 ] - [ -0.0003319200000000, 0.0005670700000000, 0.0003860200000000 ] - [ 0.0000173300000000, 0.0003676700000000, 0.0002601800000000 ] - [ -0.0001749100000000, 0.0001823300000000, 0.0003410100000000 ] - [ 0.0000394600000000, 0.0002624000000000, 0.0002700700000000 ] - [ 0.0013040500000000, 0.0019031000000000, 0.0250896700000000 ] - [ 0.0002072000000000, 0.0001426600000000, 0.0000767000000000 ] - [ 0.0002111100000000, 0.0001276700000000, 0.0000992300000000 ] - [ 0.0002096200000000, 0.0001458300000000, 0.0000420100000000 ] - [ -0.0002619800000000, 0.0001482200000000, -0.0002963300000000 ] - [ -0.0001949000000000, 0.0001524400000000, -0.0001009700000000 ] - [ -0.0001439200000000, 0.0001662100000000, -0.0002959600000000 ] - [ -0.0002290000000000, 0.0001510400000000, -0.0001009700000000 ] - [ -0.0002327700000000, -0.0001381900000000, 0.0000657600000000 ] - [ -0.0002044500000000, -0.0001313100000000, 0.0000130900000000 ] - [ -0.0002130300000000, -0.0000424900000000, 0.0011199200000000 ] - [ -0.0002100700000000, -0.0001090000000000, 0.0002401700000000 ] - [ 0.0002511700000000, -0.0000056400000000, -0.0007389200000000 ] - [ 0.0002089400000000, -0.0001418200000000, -0.0000280800000000 ] - [ 0.0002005100000000, -0.0001330200000000, -0.0002167900000000 ] - [ 0.0001974000000000, -0.0001406600000000, -0.0000334400000000 ] - [ -0.0000155500000000, 0.0002419200000000, -0.0001447500000000 ] - [ -0.0001565000000000, 0.0001173300000000, -0.0001485200000000 ] - [ 0.0004361400000000, -0.0005692900000000, -0.0000965300000000 ] - [ -0.0003794100000000, -0.0000837400000000, -0.0001522700000000 ] - [ 0.0000801900000000, 0.0011083800000000, -0.0027906300000000 ] - [ 0.0001221600000000, 0.0000831700000000, 0.0001385900000000 ] - [ 0.0001012900000000, -0.0000364300000000, 0.0001013400000000 ] - [ 0.0001193100000000, 0.0000697800000000, 0.0001520400000000 ] - [ 0.0001404000000000, -0.0035338600000000, -0.0032680300000000 ] - [ 0.0001106600000000, -0.0000918700000000, 0.0001690800000000 ] - [ 0.0001707200000000, -0.0000028800000000, 0.0002110600000000 ] - [ 0.0001094900000000, -0.0000691900000000, 0.0001700700000000 ] - [ -0.0001988500000000, -0.0001925800000000, -0.0001646200000000 ] - [ -0.0000731200000000, -0.0001154800000000, -0.0001543800000000 ] - [ -0.0008829800000000, 0.0007108800000000, -0.0006854300000000 ] - [ 0.0000569400000000, 0.0000314700000000, -0.0002481400000000 ] - [ 0.0000132400000000, 0.0002282700000000, -0.0003892100000000 ] - [ 0.0000235700000000, 0.0001825500000000, -0.0003251300000000 ] - [ 0.0000039400000000, 0.0000015100000000, -0.0011610700000000 ] - [ 0.0000057600000000, 0.0001837400000000, -0.0003481000000000 ] - [ 0.0012978400000000, 0.0018826700000000, 0.0005825800000000 ] - [ -0.0000538000000000, 0.0001863900000000, 0.0003364000000000 ] - [ 0.0000134200000000, 0.0001201800000000, 0.0004849000000000 ] - [ -0.0000327600000000, 0.0001701200000000, 0.0003402400000000 ] - [ -0.0000605000000000, -0.0003394100000000, -0.0007331200000000 ] - [ -0.0000102500000000, -0.0001688600000000, 0.0002531000000000 ] - [ -0.0000288400000000, -0.0001414300000000, 0.0002279100000000 ] - [ -0.0000234400000000, -0.0001746700000000, 0.0002846800000000 ] - [ 0.0000119800000000, -0.0002750800000000, -0.0000201300000000 ] - [ 0.0000214100000000, -0.0001847100000000, -0.0002615800000000 ] - [ -0.0003158200000000, 0.0009134300000000, -0.0000301800000000 ] - [ 0.0000347100000000, -0.0001685400000000, -0.0002715200000000 ] - [ -0.0001262600000000, 0.0001305100000000, 0.0000691100000000 ] - [ -0.0000535600000000, 0.0000219500000000, -0.0001343900000000 ] - [ -0.0000833400000000, -0.0014631800000000, -0.0005702900000000 ] - [ -0.0000627400000000, -0.0000010900000000, -0.0001278800000000 ] - [ 0.0006318500000000, 0.0005120800000000, -0.0004748200000000 ] - [ -0.0000878200000000, 0.0000700000000000, 0.0000573500000000 ] - [ 0.0000968300000000, -0.0000504500000000, 0.0001174600000000 ] - [ 0.0000412900000000, -0.0000105100000000, 0.0001350600000000 ] - [ -0.0004449900000000, -0.0006239800000000, 0.0003057200000000 ] - [ 0.0002349500000000, -0.0001545300000000, 0.0001882900000000 ] - [ -0.0000266300000000, 0.0001039800000000, 0.0001960000000000 ] - [ 0.0000767800000000, 0.0000052000000000, 0.0001622500000000 ] - [ -0.0000343400000000, -0.0001672400000000, -0.0001907000000000 ] - [ -0.0000566000000000, -0.0000243300000000, -0.0001485900000000 ] - [ 0.0001614700000000, 0.0004643700000000, -0.0010265900000000 ] - [ -0.0000641500000000, -0.0000161800000000, -0.0001637700000000 ] - [ -0.0000061400000000, -0.0002811300000000, -0.0004860400000000 ] - [ -0.0000061500000000, -0.0002875700000000, -0.0004529500000000 ] - [ -0.0000762900000000, -0.0003361600000000, -0.0008224100000000 ] - [ 0.0000085800000000, -0.0002965600000000, -0.0005039600000000 ] - [ 0.0000731300000000, -0.0002949700000000, 0.0005113100000000 ] - [ -0.0004232100000000, 0.0001634300000000, 0.0007885700000000 ] - [ 0.0000179300000000, -0.0002997200000000, 0.0004798900000000 ] - [ -0.0000024200000000, -0.0003044100000000, 0.0005282400000000 ] - [ -0.0000385000000000, 0.0003030000000000, 0.0002907400000000 ] - [ 0.0000631000000000, 0.0003476100000000, 0.0000158000000000 ] - [ -0.0000017100000000, 0.0003131300000000, 0.0003775500000000 ] - [ 0.0000141900000000, 0.0003141100000000, 0.0003649400000000 ] - [ -0.0000136900000000, 0.0003017600000000, -0.0002169000000000 ] - [ 0.0000192100000000, 0.0003002500000000, -0.0003530700000000 ] - [ 0.0001983600000000, 0.0006513000000000, -0.0001065200000000 ] - [ -0.0000481900000000, 0.0003246100000000, -0.0003392700000000 ]- atom: 65 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ 0.0052770400000000, -0.0029838200000000, -0.0004830000000000 ] - [ -0.0005210500000000, -0.0003894900000000, 0.0001435000000000 ] - [ 0.0003940800000000, -0.0006560400000000, 0.0001073400000000 ] - [ -0.0002416100000000, -0.0001414100000000, 0.0001388300000000 ] - [ 0.0069270600000000, 0.0040723100000000, 0.0028956800000000 ] - [ -0.0005870300000000, -0.0001755800000000, -0.0000543800000000 ] - [ 0.0002794200000000, -0.0000805700000000, -0.0002771600000000 ] - [ -0.0003078200000000, -0.0003719100000000, -0.0001204300000000 ] - [ 0.0002323800000000, 0.0002343400000000, -0.0000561000000000 ] - [ -0.0002572400000000, 0.0003175900000000, -0.0001877800000000 ] - [ 0.0004105500000000, 0.0002965800000000, -0.0001023000000000 ] - [ -0.0003599500000000, 0.0002064200000000, -0.0002400800000000 ] - [ 0.0005954100000000, 0.0001723700000000, -0.0000865100000000 ] - [ -0.0002798000000000, 0.0002777200000000, 0.0001937300000000 ] - [ 0.0002334300000000, 0.0003217600000000, 0.0001176000000000 ] - [ -0.0001238900000000, 0.0002268500000000, 0.0001637200000000 ] - [ -0.0008904200000000, -0.0006165100000000, 0.0003926700000000 ] - [ -0.0011714100000000, -0.0000401400000000, -0.0006546600000000 ] - [ -0.0006739400000000, 0.0000126500000000, -0.0001988100000000 ] - [ -0.0006514800000000, -0.0004503000000000, -0.0004066100000000 ] - [ 0.0021549200000000, -0.0005274400000000, 0.0007820700000000 ] - [ 0.0000670300000000, -0.0002359200000000, 0.0003157800000000 ] - [ 0.0008948900000000, -0.0001863400000000, 0.0002720600000000 ] - [ 0.0002686500000000, -0.0002437200000000, 0.0003277700000000 ] - [ 0.0028404700000000, 0.0004939000000000, -0.0001759700000000 ] - [ 0.0000736100000000, 0.0002506500000000, 0.0003280700000000 ] - [ 0.0010166900000000, 0.0002166700000000, 0.0003515800000000 ] - [ 0.0002798400000000, 0.0002481100000000, 0.0003272400000000 ] - [ -0.0006082400000000, -0.0001144500000000, -0.0005562500000000 ] - [ -0.0006493300000000, 0.0004922300000000, -0.0001828500000000 ] - [ -0.0009685000000000, 0.0006850400000000, -0.0007546000000000 ] - [ -0.0009145700000000, -0.0001567100000000, -0.0000470000000000 ] - [ -0.0004743500000000, -0.0001820100000000, 0.0002659200000000 ] - [ 0.0023732400000000, 0.0010180600000000, 0.0006219800000000 ] - [ -0.0002404500000000, -0.0004070600000000, 0.0002329000000000 ] - [ 0.0000623400000000, -0.0001018000000000, 0.0002686100000000 ] - [ 0.0011426300000000, -0.0007375500000000, -0.0004066700000000 ] - [ -0.0003409300000000, -0.0004183400000000, -0.0002853000000000 ] - [ 0.0002087600000000, -0.0004491400000000, -0.0001502600000000 ] - [ -0.0001204100000000, -0.0002662700000000, -0.0002290000000000 ] - [ 0.0001484600000000, 0.0004614400000000, -0.0002980200000000 ] - [ -0.0000637600000000, 0.0003021800000000, -0.0001904900000000 ] - [ 0.0002062700000000, 0.0002154400000000, -0.0003438300000000 ] - [ -0.0001229900000000, 0.0003641700000000, -0.0001735900000000 ] - [ -0.0002673600000000, 0.0003293800000000, 0.0001459600000000 ] - [ 0.0000885900000000, 0.0003970900000000, 0.0002788900000000 ] - [ -0.0001596900000000, 0.0003579000000000, 0.0001908600000000 ] - [ 0.0000289400000000, 0.0003044100000000, 0.0002166400000000 ] - [ 0.0002639700000000, 0.0002985200000000, -0.0000830300000000 ] - [ 0.0003535600000000, 0.0000266900000000, 0.0000571500000000 ] - [ 0.0004664300000000, -0.0000719400000000, -0.0005371800000000 ] - [ 0.0005450300000000, 0.0002869900000000, 0.0002792600000000 ] - [ -0.0011873400000000, 0.0000148600000000, 0.0000164700000000 ] - [ 0.0000231000000000, 0.0001671800000000, -0.0000219500000000 ] - [ -0.0003581100000000, 0.0001271000000000, -0.0000019800000000 ] - [ -0.0000810200000000, 0.0001554800000000, -0.0000198400000000 ] - [ -0.0015127500000000, 0.0000909400000000, -0.0000290100000000 ] - [ 0.0000087300000000, -0.0001659600000000, -0.0000108500000000 ] - [ -0.0004479300000000, -0.0001101000000000, -0.0000716200000000 ] - [ -0.0000674300000000, -0.0001623400000000, -0.0000073900000000 ] - [ 0.0006759100000000, -0.0000984200000000, 0.0007845700000000 ] - [ 0.0004898400000000, -0.0001833400000000, -0.0001545100000000 ] - [ 0.0001648800000000, -0.0002646900000000, 0.0000975300000000 ] - [ 0.0002507500000000, -0.0000457700000000, -0.0000259900000000 ] - [ -0.0210884200000000, -0.0019899800000000, -0.0045244400000000 ] - [ 0.0001740300000000, 0.0000803500000000, -0.0001396200000000 ] - [ -0.0003217700000000, 0.0000787600000000, -0.0001699700000000 ] - [ 0.0000323200000000, 0.0000788100000000, -0.0001456500000000 ] - [ 0.0005252800000000, 0.0007034900000000, 0.0000118200000000 ] - [ 0.0004304000000000, -0.0001385200000000, 0.0001862100000000 ] - [ 0.0005243900000000, -0.0003949900000000, 0.0005146900000000 ] - [ 0.0004312500000000, 0.0003267000000000, 0.0000394900000000 ] - [ 0.0000644800000000, -0.0000228000000000, 0.0000993100000000 ] - [ 0.0002136100000000, -0.0001463200000000, 0.0002246800000000 ] - [ 0.0000873100000000, -0.0001416200000000, 0.0001016400000000 ] - [ 0.0001514800000000, -0.0000235800000000, 0.0002019000000000 ] - [ -0.0003815300000000, -0.0000740700000000, -0.0001469600000000 ] - [ 0.0000708900000000, -0.0000798200000000, -0.0001298900000000 ] - [ -0.0002543800000000, -0.0000969100000000, -0.0001585700000000 ] - [ -0.0000051600000000, -0.0000841000000000, -0.0001432100000000 ] - [ 0.0015612800000000, -0.0012603000000000, 0.0021891100000000 ] - [ 0.0002497500000000, 0.0001956700000000, -0.0003591400000000 ] - [ -0.0001056700000000, 0.0002123300000000, -0.0002598200000000 ] - [ 0.0001258000000000, 0.0001451100000000, -0.0003267900000000 ] - [ 0.0000995400000000, 0.0015444500000000, -0.0006266900000000 ] - [ 0.0001908400000000, 0.0001435200000000, 0.0003346200000000 ] - [ -0.0002797300000000, -0.0003641800000000, 0.0000772600000000 ] - [ 0.0001100500000000, 0.0002604900000000, 0.0003279600000000 ] - [ -0.0001836700000000, -0.0001091400000000, 0.0003841900000000 ] - [ 0.0000980700000000, -0.0002377900000000, 0.0003035400000000 ] - [ -0.0002210000000000, -0.0002342200000000, 0.0003933100000000 ] - [ 0.0001439500000000, -0.0001637700000000, 0.0002935600000000 ] - [ -0.0003519000000000, -0.0001524300000000, -0.0004956200000000 ] - [ 0.0002227000000000, -0.0001507300000000, -0.0002486100000000 ] - [ -0.0000796900000000, -0.0002108000000000, -0.0003351300000000 ] - [ 0.0001135900000000, -0.0001676200000000, -0.0002916400000000 ] - [ 0.0015292300000000, 0.0002780500000000, -0.0004831200000000 ] - [ 0.0005249200000000, -0.0000593700000000, -0.0001423400000000 ] - [ -0.0000548600000000, -0.0000055400000000, -0.0001356600000000 ] - [ -0.0000066500000000, 0.0000262500000000, -0.0001613000000000 ] - [ -0.0006131600000000, 0.0001614300000000, 0.0001734000000000 ] - [ 0.0002535300000000, -0.0000077700000000, 0.0001153800000000 ] - [ -0.0007222400000000, 0.0000541800000000, 0.0003092800000000 ] - [ 0.0002630600000000, 0.0000174300000000, 0.0001056900000000 ] - [ -0.0002464000000000, -0.0003123700000000, 0.0004306100000000 ] - [ 0.0002096400000000, -0.0000162300000000, 0.0001208700000000 ] - [ -0.0001070000000000, -0.0000082700000000, 0.0001751100000000 ] - [ 0.0001838400000000, 0.0000049400000000, 0.0001293500000000 ] - [ -0.0000835300000000, -0.0000360000000000, 0.0000237000000000 ] - [ 0.0000715600000000, 0.0000036000000000, -0.0002104400000000 ] - [ -0.0000805600000000, 0.0000226800000000, -0.0001014600000000 ] - [ -0.0000155700000000, -0.0000515700000000, -0.0001681700000000 ] - [ 0.0003143700000000, -0.0003279300000000, -0.0003189600000000 ] - [ 0.0005213000000000, 0.0002693000000000, -0.0015271500000000 ] - [ 0.0001324300000000, -0.0002604100000000, -0.0003882700000000 ] - [ -0.0001233700000000, -0.0003461200000000, -0.0004435700000000 ] - [ 0.0003428500000000, -0.0011316300000000, 0.0010618200000000 ] - [ 0.0002669400000000, -0.0002592200000000, 0.0003496300000000 ] - [ -0.0002000200000000, 0.0001186300000000, 0.0005745700000000 ] - [ 0.0001741400000000, -0.0003937700000000, 0.0003786200000000 ] - [ -0.0001317100000000, 0.0001402200000000, 0.0003254800000000 ] - [ 0.0001737700000000, 0.0003751200000000, 0.0004433600000000 ] - [ -0.0001636900000000, 0.0004134000000000, 0.0003475700000000 ] - [ 0.0002566900000000, 0.0002719000000000, 0.0004687200000000 ] - [ 0.0002298400000000, 0.0002848900000000, -0.0005061400000000 ] - [ -0.0000329600000000, 0.0002389300000000, 0.0000071800000000 ] - [ 0.0001115800000000, 0.0002813400000000, -0.0004369200000000 ] - [ -0.0001220800000000, 0.0003199600000000, -0.0003877600000000 ]- atom: 65 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ -0.0050524400000000, 0.0022903300000000, 0.0007518200000000 ] - [ 0.0006132800000000, -0.0001321200000000, 0.0001642000000000 ] - [ -0.0003031600000000, 0.0001364400000000, 0.0002036000000000 ] - [ 0.0003318300000000, -0.0003811200000000, 0.0001714100000000 ] - [ -0.0068429500000000, -0.0044046100000000, -0.0030628700000000 ] - [ 0.0004994500000000, -0.0003466000000000, -0.0002553700000000 ] - [ -0.0003661400000000, -0.0004424700000000, -0.0000327500000000 ] - [ 0.0002187300000000, -0.0001494700000000, -0.0001892900000000 ] - [ -0.0003197400000000, 0.0002894500000000, -0.0002532900000000 ] - [ 0.0001676700000000, 0.0002044000000000, -0.0001213300000000 ] - [ -0.0004937100000000, 0.0002229100000000, -0.0002090100000000 ] - [ 0.0002710800000000, 0.0003149400000000, -0.0000680200000000 ] - [ -0.0005026500000000, 0.0003488300000000, 0.0003946700000000 ] - [ 0.0003699300000000, 0.0002433300000000, 0.0001145400000000 ] - [ -0.0001441900000000, 0.0002006900000000, 0.0001928100000000 ] - [ 0.0002148200000000, 0.0002961800000000, 0.0001468300000000 ] - [ -0.0002092300000000, 0.0001429500000000, -0.0010347200000000 ] - [ 0.0000675400000000, -0.0004331300000000, 0.0000113500000000 ] - [ -0.0004303500000000, -0.0004838900000000, -0.0004455800000000 ] - [ -0.0004554300000000, -0.0000201600000000, -0.0002366200000000 ] - [ -0.0010543200000000, 0.0000506600000000, -0.0001272900000000 ] - [ 0.0010388700000000, -0.0002351000000000, 0.0003289600000000 ] - [ 0.0002097100000000, -0.0002843400000000, 0.0003728000000000 ] - [ 0.0008373300000000, -0.0002276800000000, 0.0003171600000000 ] - [ -0.0017402900000000, -0.0000253200000000, 0.0008406800000000 ] - [ 0.0010328800000000, 0.0002205500000000, 0.0003173800000000 ] - [ 0.0000885300000000, 0.0002555100000000, 0.0002939900000000 ] - [ 0.0008262500000000, 0.0002233300000000, 0.0003181500000000 ] - [ -0.0004958300000000, 0.0005850400000000, -0.0000900200000000 ] - [ -0.0004559600000000, -0.0000225600000000, -0.0004636800000000 ] - [ -0.0001344400000000, -0.0002142100000000, 0.0001091600000000 ] - [ -0.0001898500000000, 0.0006292400000000, -0.0006000400000000 ] - [ 0.0003549300000000, -0.0004829300000000, 0.0001512500000000 ] - [ -0.0025866200000000, -0.0017659600000000, -0.0002255600000000 ] - [ 0.0001216800000000, -0.0002587800000000, 0.0001841200000000 ] - [ -0.0001811100000000, -0.0005621500000000, 0.0001515400000000 ] - [ -0.0010724500000000, 0.0001164800000000, 0.0000184500000000 ] - [ 0.0004607200000000, -0.0002485600000000, -0.0001320400000000 ] - [ -0.0000909800000000, -0.0002155200000000, -0.0002704500000000 ] - [ 0.0002408500000000, -0.0003999500000000, -0.0001880500000000 ] - [ -0.0000312900000000, 0.0002036400000000, -0.0001222200000000 ] - [ 0.0001843000000000, 0.0003634900000000, -0.0002263200000000 ] - [ -0.0000984300000000, 0.0004545300000000, -0.0000752300000000 ] - [ 0.0002435300000000, 0.0003015900000000, -0.0002431300000000 ] - [ 0.0001486000000000, 0.0003369600000000, 0.0002705700000000 ] - [ -0.0002097500000000, 0.0002691800000000, 0.0001404100000000 ] - [ 0.0000407400000000, 0.0003085500000000, 0.0002261300000000 ] - [ -0.0001481400000000, 0.0003589400000000, 0.0002023200000000 ] - [ 0.0001610900000000, -0.0000108900000000, 0.0001184200000000 ] - [ 0.0000732300000000, 0.0002612900000000, -0.0000218400000000 ] - [ -0.0000413100000000, 0.0003605600000000, 0.0005710700000000 ] - [ -0.0001178400000000, 0.0000008400000000, -0.0002482200000000 ] - [ 0.0007606600000000, 0.0002690000000000, -0.0000629000000000 ] - [ -0.0004490400000000, 0.0001211600000000, -0.0000131200000000 ] - [ -0.0000673100000000, 0.0001616900000000, -0.0000332600000000 ] - [ -0.0003447100000000, 0.0001325800000000, -0.0000151400000000 ] - [ 0.0010824700000000, -0.0003657600000000, 0.0000098500000000 ] - [ -0.0004347500000000, -0.0001221900000000, -0.0000244600000000 ] - [ 0.0000226600000000, -0.0001793200000000, 0.0000363800000000 ] - [ -0.0003582700000000, -0.0001258700000000, -0.0000276900000000 ] - [ -0.0002489200000000, -0.0001915500000000, -0.0007474800000000 ] - [ -0.0000645500000000, -0.0001049200000000, 0.0001911300000000 ] - [ 0.0002607400000000, -0.0000238300000000, -0.0000622900000000 ] - [ 0.0001758500000000, -0.0002431100000000, 0.0000617700000000 ] - [ 0.0206337200000000, 0.0021849600000000, 0.0040351000000000 ] - [ -0.0004111900000000, 0.0000823900000000, -0.0001735600000000 ] - [ 0.0000850600000000, 0.0000832100000000, -0.0001427600000000 ] - [ -0.0002694700000000, 0.0000833200000000, -0.0001673500000000 ] - [ -0.0002872100000000, -0.0005400400000000, 0.0002990300000000 ] - [ -0.0001947200000000, 0.0003024400000000, 0.0001255200000000 ] - [ -0.0002868500000000, 0.0005572800000000, -0.0002005300000000 ] - [ -0.0001951300000000, -0.0001660300000000, 0.0002742600000000 ] - [ 0.0001719100000000, -0.0001402700000000, 0.0002137200000000 ] - [ 0.0000249900000000, -0.0000162400000000, 0.0000885900000000 ] - [ 0.0001494600000000, -0.0000205200000000, 0.0002112700000000 ] - [ 0.0000891400000000, -0.0001366900000000, 0.0001113300000000 ] - [ 0.0001429500000000, -0.0000888100000000, -0.0001635000000000 ] - [ -0.0003080300000000, -0.0000822800000000, -0.0001829100000000 ] - [ 0.0000179900000000, -0.0000654100000000, -0.0001541300000000 ] - [ -0.0002317400000000, -0.0000781100000000, -0.0001695900000000 ] - [ -0.0014972000000000, 0.0016020600000000, -0.0027706100000000 ] - [ -0.0002025500000000, 0.0001591600000000, -0.0002476300000000 ] - [ 0.0001533500000000, 0.0001422100000000, -0.0003474900000000 ] - [ -0.0000783000000000, 0.0002094900000000, -0.0002802400000000 ] - [ -0.0001521800000000, -0.0011868100000000, 0.0012317700000000 ] - [ -0.0002379500000000, 0.0002115900000000, 0.0002719700000000 ] - [ 0.0002313000000000, 0.0007169600000000, 0.0005286500000000 ] - [ -0.0001577300000000, 0.0000938700000000, 0.0002790400000000 ] - [ 0.0001360900000000, -0.0002463700000000, 0.0002236700000000 ] - [ -0.0001455400000000, -0.0001166600000000, 0.0003034400000000 ] - [ 0.0001731900000000, -0.0001201100000000, 0.0002140600000000 ] - [ -0.0001914800000000, -0.0001914900000000, 0.0003137600000000 ] - [ 0.0003967000000000, -0.0002024200000000, -0.0001097900000000 ] - [ -0.0001746800000000, -0.0002035400000000, -0.0003582300000000 ] - [ 0.0001274800000000, -0.0001441200000000, -0.0002724200000000 ] - [ -0.0000660600000000, -0.0001873100000000, -0.0003157100000000 ] - [ -0.0016158300000000, -0.0002507600000000, 0.0001911600000000 ] - [ -0.0006306700000000, 0.0000854300000000, -0.0001485800000000 ] - [ -0.0000499100000000, 0.0000306100000000, -0.0001543100000000 ] - [ -0.0000975800000000, -0.0000016300000000, -0.0001286000000000 ] - [ 0.0007194200000000, -0.0001378900000000, 0.0001154800000000 ] - [ -0.0001487100000000, 0.0000337000000000, 0.0001750300000000 ] - [ 0.0008264600000000, -0.0000220500000000, -0.0000200700000000 ] - [ -0.0001585000000000, 0.0000077400000000, 0.0001848800000000 ] - [ 0.0003491300000000, 0.0002810100000000, -0.0001362100000000 ] - [ -0.0001049200000000, -0.0000089900000000, 0.0001693900000000 ] - [ 0.0002101600000000, -0.0000130400000000, 0.0001156200000000 ] - [ -0.0000789500000000, -0.0000307000000000, 0.0001607500000000 ] - [ -0.0000224200000000, 0.0000107800000000, -0.0003129900000000 ] - [ -0.0001746700000000, -0.0000293200000000, -0.0000784900000000 ] - [ -0.0000243700000000, -0.0000483700000000, -0.0001888100000000 ] - [ -0.0000889200000000, 0.0000261800000000, -0.0001220600000000 ] - [ -0.0003291400000000, -0.0002730800000000, -0.0005125900000000 ] - [ -0.0005393800000000, -0.0008751500000000, 0.0007045900000000 ] - [ -0.0001469300000000, -0.0003405300000000, -0.0004435600000000 ] - [ 0.0001101300000000, -0.0002542400000000, -0.0003888300000000 ] - [ -0.0003257500000000, 0.0005346800000000, -0.0002361300000000 ] - [ -0.0002526300000000, -0.0003410400000000, 0.0004813100000000 ] - [ 0.0002166600000000, -0.0007200600000000, 0.0002544200000000 ] - [ -0.0001596400000000, -0.0002071500000000, 0.0004526000000000 ] - [ 0.0001478500000000, 0.0004603600000000, 0.0005079500000000 ] - [ -0.0001594200000000, 0.0002259300000000, 0.0003884400000000 ] - [ 0.0001799600000000, 0.0001885300000000, 0.0004891000000000 ] - [ -0.0002423200000000, 0.0003287400000000, 0.0003631700000000 ] - [ -0.0002450200000000, 0.0003162800000000, -0.0003253600000000 ] - [ 0.0000246600000000, 0.0003587800000000, -0.0008410600000000 ] - [ -0.0001263100000000, 0.0003191600000000, -0.0003943200000000 ] - [ 0.0001084500000000, 0.0002792300000000, -0.0004443000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022465200000000, 0.0042517100000000, 0.0010347800000000 ] - [ -0.0001037800000000, -0.0001065500000000, 0.0001640600000000 ] - [ -0.0001312900000000, -0.0013334300000000, 0.0001007500000000 ] - [ 0.0001429500000000, -0.0004171000000000, 0.0001588900000000 ] - [ 0.0037856700000000, 0.0053199600000000, 0.0019813600000000 ] - [ 0.0000597700000000, -0.0000765000000000, -0.0001298700000000 ] - [ 0.0002228500000000, -0.0012016300000000, 0.0000096300000000 ] - [ -0.0001181200000000, -0.0004356100000000, -0.0001398800000000 ] - [ -0.0001218900000000, -0.0001356300000000, 0.0000319400000000 ] - [ 0.0000172000000000, 0.0001675000000000, -0.0001172500000000 ] - [ 0.0003437300000000, 0.0004780900000000, -0.0007382100000000 ] - [ -0.0001256100000000, 0.0003604500000000, -0.0002142300000000 ] - [ -0.0000730600000000, 0.0007087200000000, -0.0000389500000000 ] - [ 0.0001015900000000, 0.0003951400000000, 0.0001242300000000 ] - [ 0.0000771700000000, -0.0000972300000000, 0.0001820700000000 ] - [ 0.0000135000000000, 0.0001343200000000, 0.0001590500000000 ] - [ -0.0012465800000000, 0.0002618500000000, -0.0000708600000000 ] - [ -0.0000598500000000, 0.0000509000000000, -0.0001868300000000 ] - [ -0.0003025600000000, -0.0006765900000000, -0.0004342300000000 ] - [ -0.0007374900000000, -0.0004689300000000, -0.0003861400000000 ] - [ 0.0003626900000000, 0.0001761600000000, 0.0020428300000000 ] - [ 0.0005976800000000, -0.0001274100000000, 0.0003411200000000 ] - [ 0.0006030800000000, -0.0008278700000000, 0.0000052900000000 ] - [ 0.0005200700000000, -0.0003475400000000, 0.0003169600000000 ] - [ 0.0004052700000000, 0.0031170200000000, -0.0020022000000000 ] - [ 0.0005307300000000, 0.0003805500000000, 0.0003299900000000 ] - [ 0.0004766900000000, -0.0004023000000000, 0.0002236200000000 ] - [ 0.0005814400000000, 0.0000876900000000, 0.0003039400000000 ] - [ -0.0007121300000000, -0.0001017200000000, -0.0005209500000000 ] - [ -0.0003909100000000, 0.0000658600000000, -0.0004084000000000 ] - [ -0.0002216800000000, 0.0002233400000000, -0.0000030200000000 ] - [ -0.0007677100000000, 0.0002403500000000, -0.0002130000000000 ] - [ 0.0000911500000000, -0.0001819000000000, 0.0002129600000000 ] - [ 0.0014515900000000, 0.0015464200000000, 0.0006699600000000 ] - [ -0.0001599900000000, -0.0004638600000000, 0.0002152400000000 ] - [ 0.0000603300000000, -0.0006696500000000, 0.0001985600000000 ] - [ -0.0004411500000000, 0.0009854000000000, 0.0001234600000000 ] - [ -0.0000729100000000, -0.0002077800000000, -0.0002019300000000 ] - [ -0.0001335800000000, -0.0006551600000000, -0.0001306400000000 ] - [ 0.0001659600000000, -0.0004639400000000, -0.0001821800000000 ] - [ 0.0001389700000000, 0.0001676400000000, -0.0001219400000000 ] - [ -0.0000111400000000, 0.0002769200000000, -0.0001883600000000 ] - [ -0.0001719000000000, 0.0003806700000000, -0.0003897900000000 ] - [ 0.0001689500000000, 0.0003858600000000, -0.0002487600000000 ] - [ -0.0001317800000000, 0.0004536100000000, 0.0001711700000000 ] - [ 0.0000339300000000, 0.0005209100000000, 0.0001856500000000 ] - [ -0.0000239400000000, 0.0002360400000000, 0.0002163500000000 ] - [ -0.0000947600000000, 0.0001910900000000, 0.0002161900000000 ] - [ 0.0004797700000000, 0.0003678900000000, -0.0001427900000000 ] - [ 0.0000693500000000, 0.0002262400000000, -0.0000191800000000 ] - [ -0.0003292400000000, 0.0002665400000000, 0.0006659200000000 ] - [ 0.0004593600000000, 0.0001598400000000, 0.0001816300000000 ] - [ -0.0002687700000000, -0.0003799000000000, 0.0010164600000000 ] - [ -0.0002170700000000, 0.0000768100000000, -0.0000148600000000 ] - [ -0.0001760500000000, 0.0004360500000000, -0.0001343600000000 ] - [ -0.0002115000000000, 0.0002053500000000, -0.0000282600000000 ] - [ -0.0003771100000000, 0.0010000800000000, 0.0033935900000000 ] - [ -0.0002061800000000, -0.0002050900000000, -0.0000065500000000 ] - [ -0.0002814800000000, 0.0001663400000000, -0.0000959700000000 ] - [ -0.0002171400000000, -0.0000877700000000, -0.0000277600000000 ] - [ 0.0007603300000000, -0.0002637600000000, 0.0008092800000000 ] - [ 0.0000280700000000, -0.0002221300000000, 0.0001290000000000 ] - [ 0.0001780700000000, 0.0000015500000000, -0.0000928700000000 ] - [ 0.0002637100000000, -0.0000679200000000, -0.0000168100000000 ] - [ -0.0023368200000000, -0.0204852200000000, -0.0036899200000000 ] - [ -0.0001183900000000, -0.0000151100000000, -0.0001587300000000 ] - [ -0.0001198300000000, 0.0004776200000000, -0.0001497100000000 ] - [ -0.0001195000000000, 0.0001724400000000, -0.0001494700000000 ] - [ 0.0005933800000000, 0.0005341300000000, 0.0001241600000000 ] - [ -0.0001284900000000, 0.0001824900000000, 0.0001470400000000 ] - [ -0.0005020500000000, 0.0005334400000000, -0.0003555300000000 ] - [ 0.0003385400000000, 0.0001825800000000, 0.0000671300000000 ] - [ 0.0001758900000000, -0.0001002800000000, 0.0001576300000000 ] - [ 0.0000529700000000, -0.0000952900000000, 0.0001277900000000 ] - [ 0.0000570100000000, 0.0000472800000000, 0.0002088700000000 ] - [ 0.0001763600000000, -0.0000308300000000, 0.0001813900000000 ] - [ -0.0001230500000000, -0.0004870300000000, -0.0001098600000000 ] - [ -0.0001182600000000, -0.0001638600000000, -0.0001553700000000 ] - [ -0.0001016200000000, 0.0001341500000000, -0.0001415800000000 ] - [ -0.0001142100000000, -0.0000113100000000, -0.0001563600000000 ] - [ -0.0012078900000000, -0.0001650400000000, -0.0016259000000000 ] - [ 0.0000658600000000, 0.0000766800000000, -0.0002950900000000 ] - [ 0.0000555000000000, 0.0005115400000000, -0.0002653500000000 ] - [ -0.0000041500000000, 0.0002745300000000, -0.0003138100000000 ] - [ 0.0017463000000000, 0.0021819900000000, -0.0010860100000000 ] - [ -0.0000761300000000, 0.0001421800000000, 0.0003134000000000 ] - [ -0.0000124000000000, 0.0008116100000000, 0.0005429300000000 ] - [ 0.0000144500000000, 0.0002209200000000, 0.0003060000000000 ] - [ 0.0000084900000000, -0.0000889800000000, 0.0003646300000000 ] - [ -0.0000515200000000, -0.0001624900000000, 0.0003143100000000 ] - [ -0.0000945800000000, -0.0000959400000000, 0.0002094700000000 ] - [ 0.0000020200000000, -0.0001762500000000, 0.0002939600000000 ] - [ 0.0001416600000000, -0.0006777300000000, -0.0004036500000000 ] - [ -0.0000211700000000, -0.0003001400000000, -0.0003421000000000 ] - [ 0.0000333200000000, 0.0000736100000000, -0.0002501300000000 ] - [ 0.0000426600000000, -0.0000812400000000, -0.0002840400000000 ] - [ -0.0000009900000000, -0.0009572800000000, -0.0003191200000000 ] - [ -0.0000537400000000, -0.0002904800000000, -0.0001466100000000 ] - [ -0.0000586400000000, 0.0003664900000000, -0.0001237400000000 ] - [ -0.0000395700000000, 0.0001604700000000, -0.0001520200000000 ] - [ -0.0000243400000000, 0.0008158300000000, 0.0003720400000000 ] - [ 0.0000588200000000, 0.0000267700000000, 0.0001568400000000 ] - [ -0.0001094900000000, 0.0016873300000000, -0.0005969800000000 ] - [ 0.0000460200000000, 0.0000032700000000, 0.0001348800000000 ] - [ 0.0001860400000000, 0.0002612200000000, -0.0001285300000000 ] - [ 0.0000602400000000, -0.0000361100000000, 0.0001489800000000 ] - [ 0.0000578800000000, 0.0002302500000000, 0.0002319100000000 ] - [ 0.0000441000000000, 0.0000223800000000, 0.0001451700000000 ] - [ -0.0000991000000000, -0.0002941800000000, -0.0001815000000000 ] - [ -0.0000153000000000, -0.0001297100000000, -0.0001725500000000 ] - [ -0.0000491800000000, 0.0001794000000000, -0.0001307800000000 ] - [ -0.0000804400000000, 0.0000865500000000, -0.0001306700000000 ] - [ -0.0001136600000000, -0.0004544300000000, -0.0004267000000000 ] - [ 0.0003932400000000, -0.0006066300000000, -0.0007758200000000 ] - [ 0.0000552700000000, -0.0001656700000000, -0.0004117700000000 ] - [ -0.0000503600000000, -0.0001045600000000, -0.0004011300000000 ] - [ -0.0007888900000000, 0.0002005700000000, -0.0001727600000000 ] - [ 0.0001277500000000, -0.0003419700000000, 0.0004086200000000 ] - [ 0.0001108200000000, 0.0000112000000000, 0.0005452300000000 ] - [ -0.0001006400000000, -0.0002291900000000, 0.0004329800000000 ] - [ -0.0000692800000000, 0.0003866600000000, 0.0005051600000000 ] - [ 0.0000939400000000, 0.0003387300000000, 0.0004316800000000 ] - [ 0.0001507300000000, 0.0003619700000000, 0.0003416600000000 ] - [ -0.0000997900000000, 0.0002961300000000, 0.0003921700000000 ] - [ 0.0000637500000000, 0.0001177400000000, -0.0004455400000000 ] - [ -0.0002233500000000, -0.0001389400000000, -0.0004476100000000 ] - [ -0.0000461200000000, 0.0004384000000000, -0.0003987100000000 ] - [ 0.0000132300000000, 0.0004913700000000, -0.0003797700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025120800000000, -0.0049374200000000, -0.0007723400000000 ] - [ 0.0001925800000000, -0.0004150900000000, 0.0001411000000000 ] - [ 0.0002201000000000, 0.0008123500000000, 0.0002053100000000 ] - [ -0.0000545200000000, -0.0001031100000000, 0.0001468000000000 ] - [ -0.0037264100000000, -0.0057559700000000, -0.0021948100000000 ] - [ -0.0001489300000000, -0.0004440300000000, -0.0001753500000000 ] - [ -0.0003129800000000, 0.0006841800000000, -0.0003157900000000 ] - [ 0.0000294700000000, -0.0000852500000000, -0.0001659600000000 ] - [ 0.0000349400000000, 0.0006579500000000, -0.0003365200000000 ] - [ -0.0001063400000000, 0.0003534000000000, -0.0001884700000000 ] - [ -0.0004308400000000, 0.0000398600000000, 0.0004325900000000 ] - [ 0.0000367200000000, 0.0001595500000000, -0.0000911900000000 ] - [ 0.0001646500000000, -0.0001886000000000, 0.0003428800000000 ] - [ -0.0000133900000000, 0.0001253200000000, 0.0001810400000000 ] - [ 0.0000118700000000, 0.0006181800000000, 0.0001231100000000 ] - [ 0.0000753800000000, 0.0003863700000000, 0.0001466400000000 ] - [ 0.0001418600000000, -0.0007290200000000, -0.0005743800000000 ] - [ -0.0010477900000000, -0.0005203500000000, -0.0004582000000000 ] - [ -0.0008034800000000, 0.0002069100000000, -0.0002098300000000 ] - [ -0.0003678000000000, -0.0000016800000000, -0.0002584300000000 ] - [ 0.0007440800000000, -0.0006535200000000, -0.0013994200000000 ] - [ 0.0005075800000000, -0.0003434100000000, 0.0003033700000000 ] - [ 0.0005034400000000, 0.0003581900000000, 0.0006376500000000 ] - [ 0.0005854400000000, -0.0001228300000000, 0.0003274200000000 ] - [ 0.0006983700000000, -0.0026447000000000, 0.0026002300000000 ] - [ 0.0005747700000000, 0.0000898200000000, 0.0003146800000000 ] - [ 0.0006301700000000, 0.0008735300000000, 0.0004218800000000 ] - [ 0.0005234600000000, 0.0003829600000000, 0.0003408500000000 ] - [ -0.0003935700000000, 0.0005717300000000, -0.0001242600000000 ] - [ -0.0007148600000000, 0.0004051800000000, -0.0002363800000000 ] - [ -0.0008831800000000, 0.0002448500000000, -0.0006425900000000 ] - [ -0.0003381700000000, 0.0002288600000000, -0.0004316400000000 ] - [ -0.0002107300000000, -0.0004848100000000, 0.0002029900000000 ] - [ -0.0016336300000000, -0.0022495900000000, -0.0002706300000000 ] - [ 0.0000406700000000, -0.0002012500000000, 0.0002008800000000 ] - [ -0.0001791200000000, 0.0000044200000000, 0.0002179900000000 ] - [ 0.0005247500000000, -0.0016276000000000, -0.0005162200000000 ] - [ 0.0001922600000000, -0.0004580300000000, -0.0002139600000000 ] - [ 0.0002546100000000, -0.0000107900000000, -0.0002855900000000 ] - [ -0.0000471700000000, -0.0002019600000000, -0.0002343200000000 ] - [ -0.0000200200000000, 0.0004990900000000, -0.0002942000000000 ] - [ 0.0001302600000000, 0.0003884600000000, -0.0002278500000000 ] - [ 0.0002906000000000, 0.0002835000000000, -0.0000260600000000 ] - [ -0.0000502500000000, 0.0002790300000000, -0.0001672200000000 ] - [ 0.0000123500000000, 0.0002123800000000, 0.0002447500000000 ] - [ -0.0001538300000000, 0.0001456300000000, 0.0002296700000000 ] - [ -0.0000955200000000, 0.0004299400000000, 0.0001996100000000 ] - [ -0.0000244600000000, 0.0004757700000000, 0.0001994100000000 ] - [ -0.0000521100000000, -0.0000793700000000, 0.0001761600000000 ] - [ 0.0003574900000000, 0.0000613800000000, 0.0000533500000000 ] - [ 0.0007579800000000, 0.0000213900000000, -0.0006375200000000 ] - [ -0.0000332400000000, 0.0001285000000000, -0.0001485100000000 ] - [ -0.0001588800000000, 0.0006659100000000, -0.0010545000000000 ] - [ -0.0002089700000000, 0.0002113100000000, -0.0000196000000000 ] - [ -0.0002504000000000, -0.0001487100000000, 0.0001012900000000 ] - [ -0.0002144900000000, 0.0000827400000000, -0.0000058200000000 ] - [ -0.0000477400000000, -0.0012952900000000, -0.0034582400000000 ] - [ -0.0002198900000000, -0.0000831000000000, -0.0000278000000000 ] - [ -0.0001452700000000, -0.0004552800000000, 0.0000610700000000 ] - [ -0.0002088900000000, -0.0002007300000000, -0.0000064200000000 ] - [ -0.0003318600000000, -0.0000248000000000, -0.0007703900000000 ] - [ 0.0003982600000000, -0.0000665100000000, -0.0000944200000000 ] - [ 0.0002486400000000, -0.0002898700000000, 0.0001278600000000 ] - [ 0.0001626900000000, -0.0002202700000000, 0.0000514000000000 ] - [ 0.0018348000000000, 0.0207612900000000, 0.0034204300000000 ] - [ -0.0001171700000000, 0.0001764000000000, -0.0001525400000000 ] - [ -0.0001164000000000, -0.0003172500000000, -0.0001621900000000 ] - [ -0.0001161400000000, -0.0000116800000000, -0.0001618700000000 ] - [ -0.0003580000000000, -0.0003739200000000, 0.0001864300000000 ] - [ 0.0003646300000000, -0.0000218900000000, 0.0001635500000000 ] - [ 0.0007408800000000, -0.0003745900000000, 0.0006704500000000 ] - [ -0.0001027700000000, -0.0000217300000000, 0.0002438900000000 ] - [ 0.0000595600000000, -0.0000615500000000, 0.0001539300000000 ] - [ 0.0001837400000000, -0.0000664200000000, 0.0001838400000000 ] - [ 0.0001788900000000, -0.0002086600000000, 0.0001017300000000 ] - [ 0.0000597100000000, -0.0001304100000000, 0.0001295600000000 ] - [ -0.0001131900000000, 0.0003273100000000, -0.0002004800000000 ] - [ -0.0001170500000000, 0.0000030100000000, -0.0001556900000000 ] - [ -0.0001343000000000, -0.0002956100000000, -0.0001691700000000 ] - [ -0.0001212500000000, -0.0001495300000000, -0.0001546500000000 ] - [ 0.0012564600000000, 0.0005249800000000, 0.0010162700000000 ] - [ -0.0000182600000000, 0.0002777900000000, -0.0003149400000000 ] - [ -0.0000078900000000, -0.0001577600000000, -0.0003441400000000 ] - [ 0.0000516400000000, 0.0000795200000000, -0.0002960600000000 ] - [ -0.0017709100000000, -0.0018039400000000, 0.0016750400000000 ] - [ 0.0000293400000000, 0.0002118400000000, 0.0002960900000000 ] - [ -0.0000351500000000, -0.0004582300000000, 0.0000654800000000 ] - [ -0.0000614800000000, 0.0001337300000000, 0.0003037700000000 ] - [ -0.0000560400000000, -0.0002664200000000, 0.0002460700000000 ] - [ 0.0000044400000000, -0.0001920900000000, 0.0002953500000000 ] - [ 0.0000473100000000, -0.0002579600000000, 0.0004008900000000 ] - [ -0.0000487100000000, -0.0001780800000000, 0.0003159400000000 ] - [ -0.0000973000000000, 0.0003235300000000, -0.0002035600000000 ] - [ 0.0000693000000000, -0.0000543300000000, -0.0002676600000000 ] - [ 0.0000139000000000, -0.0004286000000000, -0.0003601700000000 ] - [ 0.0000047800000000, -0.0002732200000000, -0.0003261500000000 ] - [ -0.0001114400000000, 0.0009824400000000, 0.0000306000000000 ] - [ -0.0000508300000000, 0.0003157600000000, -0.0001420900000000 ] - [ -0.0000469400000000, -0.0003423800000000, -0.0001650800000000 ] - [ -0.0000664800000000, -0.0001358900000000, -0.0001366300000000 ] - [ 0.0001305700000000, -0.0007885900000000, -0.0000822800000000 ] - [ 0.0000477800000000, -0.0000020700000000, 0.0001316700000000 ] - [ 0.0002186600000000, -0.0016858800000000, 0.0008938200000000 ] - [ 0.0000605700000000, 0.0000218200000000, 0.0001537300000000 ] - [ -0.0000824200000000, -0.0002927500000000, 0.0004228800000000 ] - [ 0.0000462900000000, 0.0000109300000000, 0.0001394500000000 ] - [ 0.0000484000000000, -0.0002549800000000, 0.0000564200000000 ] - [ 0.0000625000000000, -0.0000473000000000, 0.0001430400000000 ] - [ -0.0000074800000000, 0.0002698500000000, -0.0001067800000000 ] - [ -0.0000898500000000, 0.0001046800000000, -0.0001158700000000 ] - [ -0.0000570000000000, -0.0002049600000000, -0.0001577200000000 ] - [ -0.0000254800000000, -0.0001119600000000, -0.0001580100000000 ] - [ 0.0000980700000000, -0.0001447200000000, -0.0004059900000000 ] - [ -0.0004079200000000, 0.0000091200000000, -0.0000583900000000 ] - [ -0.0000707000000000, -0.0004339000000000, -0.0004207600000000 ] - [ 0.0000343100000000, -0.0004952600000000, -0.0004314800000000 ] - [ 0.0008025500000000, -0.0007993000000000, 0.0010000300000000 ] - [ -0.0001118300000000, -0.0002575300000000, 0.0004232700000000 ] - [ -0.0000953400000000, -0.0006092500000000, 0.0002857300000000 ] - [ 0.0001173300000000, -0.0003701300000000, 0.0003987500000000 ] - [ 0.0000851700000000, 0.0002116600000000, 0.0003280100000000 ] - [ -0.0000777900000000, 0.0002604900000000, 0.0004006400000000 ] - [ -0.0001352400000000, 0.0002372700000000, 0.0004910800000000 ] - [ 0.0001157900000000, 0.0003033900000000, 0.0004400800000000 ] - [ -0.0000797100000000, 0.0004815200000000, -0.0003863400000000 ] - [ 0.0002108300000000, 0.0007389200000000, -0.0003822900000000 ] - [ 0.0000306500000000, 0.0001604100000000, -0.0004334300000000 ] - [ -0.0000292300000000, 0.0001073800000000, -0.0004526900000000 ]- atom: 65 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ -0.0006468900000000, 0.0008591000000000, 0.0029448100000000 ] - [ -0.0000262300000000, -0.0002487000000000, 0.0002751500000000 ] - [ 0.0000862800000000, -0.0000984000000000, 0.0006385400000000 ] - [ 0.0000239400000000, -0.0002667600000000, 0.0002508000000000 ] - [ 0.0023908400000000, 0.0017377400000000, 0.0034008200000000 ] - [ -0.0000027800000000, -0.0002625600000000, -0.0000330800000000 ] - [ -0.0001618500000000, -0.0001125300000000, 0.0000042500000000 ] - [ -0.0000551400000000, -0.0002601200000000, -0.0001043500000000 ] - [ 0.0002097800000000, 0.0005474800000000, -0.0003460100000000 ] - [ -0.0001084100000000, 0.0002812200000000, -0.0002186200000000 ] - [ 0.0005545400000000, -0.0000128900000000, -0.0010879500000000 ] - [ -0.0001174300000000, 0.0002360800000000, -0.0002631300000000 ] - [ -0.0001209300000000, 0.0001562800000000, -0.0012613400000000 ] - [ 0.0000335000000000, 0.0002610300000000, -0.0000003400000000 ] - [ 0.0001069100000000, 0.0003085800000000, -0.0000554200000000 ] - [ 0.0000254600000000, 0.0002744100000000, 0.0000934800000000 ] - [ 0.0000195400000000, -0.0001458000000000, -0.0002059700000000 ] - [ -0.0011427500000000, -0.0000782400000000, -0.0002327300000000 ] - [ -0.0004540400000000, -0.0003185000000000, -0.0002947200000000 ] - [ -0.0006620100000000, -0.0002959400000000, -0.0003189900000000 ] - [ 0.0008519500000000, 0.0014854600000000, -0.0020412400000000 ] - [ 0.0004741200000000, -0.0002161800000000, 0.0002949400000000 ] - [ 0.0005683300000000, -0.0004166400000000, 0.0001545100000000 ] - [ 0.0005102200000000, -0.0002526400000000, 0.0003162100000000 ] - [ 0.0011810200000000, -0.0012330500000000, 0.0093756200000000 ] - [ 0.0005298800000000, 0.0002459200000000, 0.0003505900000000 ] - [ 0.0005603300000000, 0.0001301800000000, 0.0003815900000000 ] - [ 0.0005446100000000, 0.0002326200000000, 0.0003263900000000 ] - [ -0.0006135300000000, -0.0000080000000000, -0.0004818500000000 ] - [ -0.0004594700000000, 0.0001382900000000, -0.0003837500000000 ] - [ -0.0010553300000000, 0.0007427600000000, -0.0006185100000000 ] - [ -0.0002080000000000, 0.0005080300000000, -0.0004579600000000 ] - [ -0.0000506300000000, -0.0003076700000000, 0.0002908700000000 ] - [ 0.0006435400000000, 0.0003152500000000, 0.0010702400000000 ] - [ -0.0000864500000000, -0.0003540300000000, 0.0002726300000000 ] - [ -0.0000527200000000, -0.0002550600000000, 0.0003676400000000 ] - [ -0.0001827000000000, -0.0000677000000000, 0.0007553700000000 ] - [ -0.0000474500000000, -0.0003373400000000, -0.0001385500000000 ] - [ 0.0001298100000000, -0.0002774900000000, -0.0001344600000000 ] - [ 0.0000469800000000, -0.0003291600000000, -0.0001808000000000 ] - [ -0.0000479400000000, 0.0004661200000000, -0.0003237900000000 ] - [ 0.0000829500000000, 0.0003326000000000, -0.0002404500000000 ] - [ -0.0001811800000000, 0.0001318700000000, -0.0005489600000000 ] - [ 0.0000887500000000, 0.0003236500000000, -0.0002665500000000 ] - [ -0.0001120200000000, 0.0003473000000000, 0.0000976700000000 ] - [ 0.0000703700000000, 0.0003340500000000, -0.0003147000000000 ] - [ -0.0000572000000000, 0.0003466300000000, 0.0001714500000000 ] - [ -0.0000718600000000, 0.0003574600000000, 0.0001246500000000 ] - [ 0.0000851700000000, 0.0000453800000000, 0.0000063000000000 ] - [ 0.0003185200000000, 0.0000714000000000, 0.0000102100000000 ] - [ 0.0000519100000000, 0.0002468800000000, -0.0000380800000000 ] - [ 0.0003315500000000, 0.0001866000000000, 0.0000140300000000 ] - [ 0.0001255800000000, 0.0009356000000000, 0.0029775700000000 ] - [ -0.0001884200000000, 0.0001560200000000, -0.0000001000000000 ] - [ -0.0002117000000000, 0.0001132900000000, 0.0000366800000000 ] - [ -0.0002025900000000, 0.0001440200000000, -0.0000135600000000 ] - [ -0.0007587600000000, 0.0027936400000000, 0.0033576600000000 ] - [ -0.0002020100000000, -0.0001390500000000, -0.0000299200000000 ] - [ -0.0002339600000000, -0.0002513900000000, -0.0000712600000000 ] - [ -0.0002021500000000, -0.0001500700000000, -0.0000310400000000 ] - [ 0.0005791900000000, -0.0000606200000000, 0.0005422300000000 ] - [ 0.0000714300000000, -0.0001201800000000, 0.0001098900000000 ] - [ 0.0002075100000000, -0.0002225600000000, 0.0000271000000000 ] - [ 0.0001861900000000, -0.0001946100000000, 0.0000163100000000 ] - [ -0.0043277700000000, -0.0035739800000000, -0.0229985100000000 ] - [ -0.0001035900000000, 0.0000784300000000, -0.0002051400000000 ] - [ -0.0001322000000000, 0.0000879400000000, -0.0002685200000000 ] - [ -0.0001091700000000, 0.0000877800000000, -0.0001726000000000 ] - [ 0.0004768800000000, 0.0005932100000000, -0.0001650600000000 ] - [ 0.0000014100000000, 0.0001705000000000, 0.0000329100000000 ] - [ -0.0000262700000000, 0.0001150600000000, -0.0001676300000000 ] - [ 0.0001494600000000, 0.0000888900000000, 0.0000332200000000 ] - [ 0.0000631100000000, -0.0000794700000000, 0.0003369200000000 ] - [ 0.0001869300000000, -0.0001091600000000, 0.0002689300000000 ] - [ 0.0000650200000000, -0.0000277900000000, 0.0002476400000000 ] - [ 0.0001654000000000, -0.0000556800000000, 0.0002198800000000 ] - [ -0.0001099200000000, -0.0001273400000000, 0.0005805600000000 ] - [ -0.0000937100000000, -0.0000815500000000, -0.0001061400000000 ] - [ -0.0001215700000000, -0.0000946100000000, -0.0000415400000000 ] - [ -0.0001068400000000, -0.0000804600000000, -0.0001313800000000 ] - [ 0.0026562500000000, -0.0014371400000000, 0.0015059200000000 ] - [ -0.0000324600000000, 0.0001870000000000, -0.0003597500000000 ] - [ 0.0000241200000000, 0.0002196400000000, -0.0003291500000000 ] - [ 0.0000175000000000, 0.0001908200000000, -0.0003216700000000 ] - [ -0.0011945800000000, -0.0013054700000000, -0.0001113000000000 ] - [ 0.0000410200000000, 0.0001602400000000, 0.0002326000000000 ] - [ -0.0000653300000000, 0.0003124200000000, 0.0001603200000000 ] - [ 0.0000005000000000, 0.0001869200000000, 0.0002715600000000 ] - [ -0.0000645500000000, -0.0000935300000000, 0.0005978200000000 ] - [ -0.0000255700000000, -0.0001671300000000, 0.0003481100000000 ] - [ 0.0000867800000000, -0.0003856700000000, 0.0006701700000000 ] - [ -0.0000539200000000, -0.0001979700000000, 0.0003639100000000 ] - [ -0.0006296800000000, -0.0001702600000000, 0.0002439800000000 ] - [ 0.0001287500000000, -0.0001434900000000, -0.0002429700000000 ] - [ -0.0000108600000000, -0.0001969000000000, -0.0002742800000000 ] - [ 0.0000491000000000, -0.0001752000000000, -0.0002823500000000 ] - [ -0.0001357700000000, -0.0001753600000000, -0.0006909200000000 ] - [ 0.0000083000000000, -0.0000057200000000, -0.0003181100000000 ] - [ -0.0000629300000000, 0.0000203600000000, -0.0002107900000000 ] - [ -0.0000259900000000, 0.0000136900000000, -0.0001830400000000 ] - [ -0.0000169700000000, 0.0005302600000000, -0.0000314600000000 ] - [ 0.0000718300000000, 0.0000221100000000, 0.0001218700000000 ] - [ 0.0002386800000000, -0.0007622300000000, -0.0001072400000000 ] - [ 0.0000715600000000, -0.0000033900000000, 0.0001133400000000 ] - [ -0.0004829800000000, -0.0012374200000000, 0.0014518700000000 ] - [ 0.0000646600000000, -0.0000116300000000, 0.0001697300000000 ] - [ 0.0000047700000000, 0.0002162300000000, 0.0003348900000000 ] - [ 0.0000586700000000, -0.0000114600000000, 0.0001646300000000 ] - [ -0.0001367700000000, -0.0000557900000000, 0.0002031900000000 ] - [ -0.0000622700000000, -0.0000058700000000, -0.0000019800000000 ] - [ -0.0000857800000000, -0.0000004700000000, -0.0000546200000000 ] - [ -0.0000496600000000, -0.0000138600000000, -0.0001031500000000 ] - [ 0.0001626800000000, -0.0003020100000000, -0.0004419700000000 ] - [ -0.0010016900000000, -0.0007618700000000, 0.0000742700000000 ] - [ 0.0000341500000000, -0.0002682600000000, -0.0004169600000000 ] - [ -0.0000336800000000, -0.0002744300000000, -0.0004366300000000 ] - [ 0.0007452400000000, -0.0009802700000000, 0.0001234000000000 ] - [ -0.0000427100000000, -0.0003244500000000, 0.0003456100000000 ] - [ 0.0000697100000000, -0.0001703800000000, 0.0003375300000000 ] - [ -0.0000149300000000, -0.0002932400000000, 0.0003883700000000 ] - [ -0.0000375600000000, 0.0004031300000000, 0.0005907000000000 ] - [ 0.0000589400000000, 0.0003373900000000, 0.0004571200000000 ] - [ -0.0001633900000000, 0.0000851000000000, 0.0006473600000000 ] - [ 0.0001372900000000, 0.0002635300000000, 0.0004800600000000 ] - [ -0.0000962200000000, 0.0003254700000000, -0.0003913100000000 ] - [ 0.0008609400000000, 0.0003705700000000, -0.0000712600000000 ] - [ -0.0000316200000000, 0.0003045700000000, -0.0004061700000000 ] - [ 0.0000231300000000, 0.0002906000000000, -0.0003928500000000 ]- atom: 65 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ 0.0007423000000000, -0.0013930000000000, -0.0026334600000000 ] - [ 0.0001146900000000, -0.0002729400000000, 0.0000331100000000 ] - [ 0.0000028100000000, -0.0004223200000000, -0.0003302000000000 ] - [ 0.0000648500000000, -0.0002550900000000, 0.0000574800000000 ] - [ -0.0024091300000000, -0.0021977500000000, -0.0036816000000000 ] - [ -0.0000856500000000, -0.0002588800000000, -0.0002759900000000 ] - [ 0.0000739800000000, -0.0004118300000000, -0.0003124600000000 ] - [ -0.0000334700000000, -0.0002619800000000, -0.0002049800000000 ] - [ -0.0003015500000000, -0.0000299000000000, 0.0000345500000000 ] - [ 0.0000202000000000, 0.0002400000000000, -0.0000910200000000 ] - [ -0.0006471700000000, 0.0005364700000000, 0.0007777900000000 ] - [ 0.0000294300000000, 0.0002859100000000, -0.0000468400000000 ] - [ 0.0002017500000000, 0.0003666900000000, 0.0015707000000000 ] - [ 0.0000559000000000, 0.0002607300000000, 0.0003090300000000 ] - [ -0.0000189000000000, 0.0002133400000000, 0.0003643200000000 ] - [ 0.0000634800000000, 0.0002472900000000, 0.0002150600000000 ] - [ -0.0011216900000000, -0.0003248900000000, -0.0004441900000000 ] - [ 0.0000424100000000, -0.0003943800000000, -0.0004144800000000 ] - [ -0.0006475300000000, -0.0001544200000000, -0.0003519000000000 ] - [ -0.0004405100000000, -0.0001756300000000, -0.0003269000000000 ] - [ 0.0002501200000000, -0.0019470000000000, 0.0026854300000000 ] - [ 0.0006282700000000, -0.0002552600000000, 0.0003497200000000 ] - [ 0.0005339800000000, -0.0000558500000000, 0.0004919000000000 ] - [ 0.0005920900000000, -0.0002189500000000, 0.0003281800000000 ] - [ -0.0001195200000000, 0.0018695600000000, -0.0092127300000000 ] - [ 0.0005731500000000, 0.0002256500000000, 0.0002931900000000 ] - [ 0.0005412900000000, 0.0003405800000000, 0.0002608400000000 ] - [ 0.0005579700000000, 0.0002383500000000, 0.0003176000000000 ] - [ -0.0004897600000000, 0.0004791600000000, -0.0001626700000000 ] - [ -0.0006420300000000, 0.0003327700000000, -0.0002611600000000 ] - [ -0.0000474700000000, -0.0002700600000000, -0.0000247900000000 ] - [ -0.0008934800000000, -0.0000358700000000, -0.0001862400000000 ] - [ -0.0000672100000000, -0.0003595200000000, 0.0001249100000000 ] - [ -0.0007670100000000, -0.0009842500000000, -0.0006512100000000 ] - [ -0.0000328000000000, -0.0003127300000000, 0.0001432900000000 ] - [ -0.0000667900000000, -0.0004117900000000, 0.0000478600000000 ] - [ 0.0002842700000000, -0.0005844900000000, -0.0011653000000000 ] - [ 0.0001675800000000, -0.0003294100000000, -0.0002778500000000 ] - [ -0.0000109700000000, -0.0003908200000000, -0.0002819900000000 ] - [ 0.0000730100000000, -0.0003385700000000, -0.0002358500000000 ] - [ 0.0001686500000000, 0.0001989900000000, -0.0000936000000000 ] - [ 0.0000362200000000, 0.0003339100000000, -0.0001767200000000 ] - [ 0.0003017800000000, 0.0005363400000000, 0.0001318500000000 ] - [ 0.0000307700000000, 0.0003430900000000, -0.0001509700000000 ] - [ -0.0000078000000000, 0.0003200700000000, 0.0003184200000000 ] - [ -0.0001869700000000, 0.0003335200000000, 0.0007317200000000 ] - [ -0.0000623200000000, 0.0003206000000000, 0.0002444100000000 ] - [ -0.0000474700000000, 0.0003099500000000, 0.0002914000000000 ] - [ 0.0003443500000000, 0.0002439100000000, 0.0000293200000000 ] - [ 0.0001110900000000, 0.0002185500000000, 0.0000246500000000 ] - [ 0.0003757600000000, 0.0000436600000000, 0.0000781300000000 ] - [ 0.0000989200000000, 0.0001033000000000, 0.0000219800000000 ] - [ -0.0005490100000000, -0.0006261500000000, -0.0029638700000000 ] - [ -0.0002413000000000, 0.0001337700000000, -0.0000359600000000 ] - [ -0.0002177200000000, 0.0001771900000000, -0.0000731800000000 ] - [ -0.0002270000000000, 0.0001459400000000, -0.0000223200000000 ] - [ 0.0003341800000000, -0.0031323600000000, -0.0034405900000000 ] - [ -0.0002278800000000, -0.0001508300000000, -0.0000056100000000 ] - [ -0.0001955900000000, -0.0000378500000000, 0.0000366400000000 ] - [ -0.0002275400000000, -0.0001396400000000, -0.0000044800000000 ] - [ -0.0001513500000000, -0.0002292200000000, -0.0005119800000000 ] - [ 0.0003580700000000, -0.0001697000000000, -0.0000758400000000 ] - [ 0.0002220700000000, -0.0000672300000000, 0.0000065100000000 ] - [ 0.0002434200000000, -0.0000954400000000, 0.0000180300000000 ] - [ 0.0040425100000000, 0.0035262100000000, 0.0231858400000000 ] - [ -0.0001346600000000, 0.0000830700000000, -0.0001066100000000 ] - [ -0.0001056900000000, 0.0000742100000000, -0.0000430700000000 ] - [ -0.0001291000000000, 0.0000740300000000, -0.0001391700000000 ] - [ -0.0002374300000000, -0.0004304900000000, 0.0004746300000000 ] - [ 0.0002365400000000, -0.0000091500000000, 0.0002773100000000 ] - [ 0.0002615200000000, 0.0000487100000000, 0.0004749400000000 ] - [ 0.0000892100000000, 0.0000726000000000, 0.0002764300000000 ] - [ 0.0001768300000000, -0.0000815600000000, -0.0000253500000000 ] - [ 0.0000505700000000, -0.0000522800000000, 0.0000418300000000 ] - [ 0.0001737100000000, -0.0001339300000000, 0.0000635000000000 ] - [ 0.0000726200000000, -0.0001060900000000, 0.0000908300000000 ] - [ -0.0001277300000000, -0.0000356700000000, -0.0008921300000000 ] - [ -0.0001443800000000, -0.0000798400000000, -0.0002053800000000 ] - [ -0.0001166400000000, -0.0000659200000000, -0.0002703500000000 ] - [ -0.0001312700000000, -0.0000804700000000, -0.0001800100000000 ] - [ -0.0025759900000000, 0.0017785500000000, -0.0021002000000000 ] - [ 0.0000792700000000, 0.0001686000000000, -0.0002492500000000 ] - [ 0.0000227900000000, 0.0001365200000000, -0.0002801100000000 ] - [ 0.0000294700000000, 0.0001649000000000, -0.0002869900000000 ] - [ 0.0011487200000000, 0.0016619300000000, 0.0007249200000000 ] - [ -0.0000883400000000, 0.0001951800000000, 0.0003749500000000 ] - [ 0.0000188800000000, 0.0000472100000000, 0.0004489800000000 ] - [ -0.0000475200000000, 0.0001688400000000, 0.0003359700000000 ] - [ 0.0000189100000000, -0.0002602900000000, 0.0000076900000000 ] - [ -0.0000217200000000, -0.0001883100000000, 0.0002592000000000 ] - [ -0.0001326700000000, 0.0000290400000000, -0.0000631700000000 ] - [ 0.0000067400000000, -0.0001575800000000, 0.0002435400000000 ] - [ 0.0006809800000000, -0.0001869000000000, -0.0008507500000000 ] - [ -0.0000821100000000, -0.0002123000000000, -0.0003653400000000 ] - [ 0.0000582500000000, -0.0001581600000000, -0.0003334400000000 ] - [ -0.0000021700000000, -0.0001801900000000, -0.0003260800000000 ] - [ 0.0000237700000000, 0.0001968700000000, 0.0004037800000000 ] - [ -0.0001109500000000, 0.0000295500000000, 0.0000299900000000 ] - [ -0.0000409100000000, 0.0000047700000000, -0.0000776600000000 ] - [ -0.0000775400000000, 0.0000112000000000, -0.0001055700000000 ] - [ 0.0001209700000000, -0.0005074600000000, 0.0003180600000000 ] - [ 0.0000319400000000, 0.0000026000000000, 0.0001658000000000 ] - [ -0.0001341100000000, 0.0007906800000000, 0.0003892500000000 ] - [ 0.0000321700000000, 0.0000282800000000, 0.0001741500000000 ] - [ 0.0005932300000000, 0.0012288200000000, -0.0011759100000000 ] - [ 0.0000389800000000, -0.0000131300000000, 0.0001178700000000 ] - [ 0.0000992100000000, -0.0002422500000000, -0.0000475500000000 ] - [ 0.0000450200000000, -0.0000131800000000, 0.0001228600000000 ] - [ 0.0000342900000000, 0.0000300600000000, -0.0004925600000000 ] - [ -0.0000422000000000, -0.0000192600000000, -0.0002870100000000 ] - [ -0.0000174700000000, -0.0000238400000000, -0.0002343600000000 ] - [ -0.0000542100000000, -0.0000107300000000, -0.0001855700000000 ] - [ -0.0001784700000000, -0.0002969700000000, -0.0003915000000000 ] - [ 0.0009779800000000, 0.0001603000000000, -0.0009051900000000 ] - [ -0.0000499900000000, -0.0003305100000000, -0.0004159300000000 ] - [ 0.0000176900000000, -0.0003242800000000, -0.0003964200000000 ] - [ -0.0007307500000000, 0.0003819600000000, 0.0007122400000000 ] - [ 0.0000585100000000, -0.0002748300000000, 0.0004856600000000 ] - [ -0.0000536800000000, -0.0004274100000000, 0.0004945200000000 ] - [ 0.0000307100000000, -0.0003053100000000, 0.0004428700000000 ] - [ 0.0000528600000000, 0.0001966000000000, 0.0002399000000000 ] - [ -0.0000427700000000, 0.0002616700000000, 0.0003742800000000 ] - [ 0.0001783400000000, 0.0005129500000000, 0.0001837300000000 ] - [ -0.0001208800000000, 0.0003356200000000, 0.0003513700000000 ] - [ 0.0000799600000000, 0.0002734100000000, -0.0004400300000000 ] - [ -0.0008821300000000, 0.0002264100000000, -0.0007587700000000 ] - [ 0.0000153400000000, 0.0002947600000000, -0.0004256600000000 ] - [ -0.0000391600000000, 0.0003088700000000, -0.0004389000000000 ]- atom: 81 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ 0.0025984300000000, -0.0000825400000000, 0.0014038300000000 ] - [ -0.0003302500000000, -0.0002618300000000, 0.0001691000000000 ] - [ 0.0003212700000000, -0.0001702100000000, 0.0001404100000000 ] - [ -0.0001409600000000, -0.0002493300000000, 0.0001583600000000 ] - [ 0.0020417200000000, -0.0012649200000000, 0.0001230600000000 ] - [ -0.0003985800000000, -0.0002874900000000, -0.0001330700000000 ] - [ 0.0010142800000000, -0.0002898300000000, -0.0000612700000000 ] - [ -0.0003520400000000, -0.0002440700000000, -0.0001607000000000 ] - [ 0.0002061300000000, 0.0003156600000000, -0.0001458600000000 ] - [ -0.0002203900000000, 0.0002695000000000, -0.0001555200000000 ] - [ 0.0007095000000000, 0.0002390500000000, -0.0002487100000000 ] - [ -0.0003760000000000, 0.0002610200000000, -0.0001718400000000 ] - [ 0.0012436300000000, 0.0002143600000000, 0.0003450000000000 ] - [ -0.0002948100000000, 0.0002393600000000, 0.0001283800000000 ] - [ 0.0004746300000000, 0.0002722900000000, 0.0000501200000000 ] - [ -0.0002279900000000, 0.0002831800000000, 0.0001549900000000 ] - [ -0.0003026600000000, -0.0005677300000000, -0.0000706200000000 ] - [ -0.0008160000000000, -0.0001738500000000, -0.0003530100000000 ] - [ -0.0003565300000000, -0.0000858500000000, -0.0001611800000000 ] - [ -0.0007441600000000, -0.0002985100000000, -0.0003270000000000 ] - [ 0.0131038300000000, 0.0020349000000000, -0.0044294600000000 ] - [ -0.0004397100000000, -0.0002386100000000, 0.0002425800000000 ] - [ 0.0007363700000000, -0.0001293000000000, 0.0003370400000000 ] - [ 0.0003756800000000, -0.0002232500000000, 0.0003213800000000 ] - [ 0.0008252100000000, 0.0004990300000000, -0.0001725300000000 ] - [ 0.0003150000000000, 0.0001659900000000, 0.0003551500000000 ] - [ 0.0007127600000000, 0.0001665400000000, 0.0002871000000000 ] - [ 0.0003829800000000, 0.0003121400000000, 0.0003269800000000 ] - [ -0.0003684300000000, 0.0000229000000000, -0.0003128700000000 ] - [ -0.0007727500000000, 0.0003029500000000, -0.0003249100000000 ] - [ 0.0045871900000000, -0.0044096900000000, 0.0028835600000000 ] - [ -0.0014264900000000, 0.0001130900000000, -0.0002962600000000 ] - [ -0.0003238800000000, -0.0002583300000000, 0.0005612500000000 ] - [ -0.0003399500000000, -0.0004709900000000, -0.0000354900000000 ] - [ -0.0000700300000000, -0.0003315100000000, 0.0002232000000000 ] - [ -0.0000839100000000, -0.0002945600000000, 0.0001932400000000 ] - [ -0.0002355200000000, -0.0000246900000000, -0.0003051400000000 ] - [ -0.0001099900000000, -0.0006582100000000, -0.0001001300000000 ] - [ -0.0000866100000000, -0.0005634700000000, -0.0002499600000000 ] - [ -0.0001458200000000, -0.0001028200000000, -0.0001491200000000 ] - [ 0.0000429700000000, 0.0003797900000000, -0.0001872800000000 ] - [ 0.0000437300000000, 0.0003144700000000, -0.0002230900000000 ] - [ -0.0000112900000000, 0.0002981000000000, -0.0000588400000000 ] - [ -0.0000134300000000, 0.0003477200000000, -0.0003780300000000 ] - [ -0.0001988100000000, 0.0001517700000000, 0.0000396100000000 ] - [ -0.0003158700000000, 0.0004527000000000, 0.0004141700000000 ] - [ -0.0001018300000000, 0.0005168100000000, 0.0001006700000000 ] - [ -0.0000797400000000, 0.0001677700000000, 0.0002901600000000 ] - [ 0.0001096300000000, 0.0001973700000000, 0.0000297200000000 ] - [ 0.0003009300000000, 0.0001156700000000, 0.0000192500000000 ] - [ -0.0001196100000000, 0.0001814700000000, 0.0000406300000000 ] - [ 0.0003717500000000, 0.0001506700000000, 0.0000373000000000 ] - [ 0.0013477300000000, -0.0023522800000000, -0.0013261600000000 ] - [ 0.0000525700000000, 0.0002720900000000, 0.0000112300000000 ] - [ -0.0004107600000000, 0.0002124000000000, -0.0000567000000000 ] - [ -0.0000626500000000, 0.0000973900000000, -0.0000098400000000 ] - [ -0.0004760300000000, -0.0000109400000000, 0.0000211700000000 ] - [ -0.0000615500000000, -0.0001572400000000, -0.0000319700000000 ] - [ -0.0002904600000000, -0.0001568000000000, -0.0000139200000000 ] - [ -0.0001450900000000, -0.0001586700000000, -0.0000188700000000 ] - [ 0.0002418500000000, 0.0010321100000000, 0.0003590800000000 ] - [ 0.0004181900000000, -0.0001783600000000, 0.0000082400000000 ] - [ -0.0002070900000000, -0.0008122500000000, 0.0000300900000000 ] - [ 0.0004284100000000, -0.0000537300000000, 0.0000214600000000 ] - [ 0.0014025400000000, -0.0011458500000000, 0.0024514000000000 ] - [ 0.0001073000000000, 0.0001223500000000, -0.0002112400000000 ] - [ -0.0002480200000000, 0.0001112900000000, -0.0001556900000000 ] - [ -0.0000169400000000, 0.0000519800000000, -0.0001614900000000 ] - [ -0.0001380400000000, 0.0000670100000000, 0.0001125200000000 ] - [ 0.0002527700000000, 0.0000419800000000, 0.0001797900000000 ] - [ 0.0002430900000000, -0.0016818200000000, -0.0010204500000000 ] - [ 0.0003331500000000, 0.0001324600000000, 0.0002201200000000 ] - [ -0.0000410300000000, -0.0000479700000000, 0.0001140000000000 ] - [ 0.0002407600000000, -0.0001081800000000, 0.0001542300000000 ] - [ -0.0000784000000000, -0.0001512300000000, 0.0002659100000000 ] - [ 0.0002862400000000, -0.0000549900000000, 0.0001262700000000 ] - [ -0.0004909400000000, -0.0001982100000000, -0.0008098900000000 ] - [ 0.0000798800000000, -0.0000341700000000, -0.0000490700000000 ] - [ -0.0002222100000000, -0.0000899600000000, -0.0001904000000000 ] - [ -0.0000289800000000, -0.0000986700000000, -0.0001295600000000 ] - [ -0.0291162200000000, 0.0039403000000000, 0.0002971200000000 ] - [ 0.0003366400000000, 0.0001522200000000, -0.0003138600000000 ] - [ -0.0001363300000000, 0.0001482100000000, -0.0003319900000000 ] - [ 0.0001278700000000, 0.0001560000000000, -0.0003000700000000 ] - [ -0.0002833100000000, 0.0001031500000000, 0.0003717300000000 ] - [ 0.0000951500000000, 0.0001975100000000, 0.0003044100000000 ] - [ -0.0002836500000000, 0.0002293500000000, 0.0003202300000000 ] - [ 0.0000952600000000, 0.0001824100000000, 0.0003009400000000 ] - [ -0.0002474700000000, -0.0002186200000000, 0.0002943800000000 ] - [ 0.0000873800000000, -0.0001861500000000, 0.0003076100000000 ] - [ -0.0011249400000000, 0.0002300000000000, 0.0000633200000000 ] - [ 0.0002979500000000, -0.0002538900000000, 0.0003462300000000 ] - [ -0.0003002400000000, -0.0001742100000000, -0.0003158300000000 ] - [ 0.0001590100000000, -0.0001569400000000, -0.0002947100000000 ] - [ -0.0000935700000000, -0.0002096200000000, -0.0002965700000000 ] - [ 0.0001154700000000, -0.0001685300000000, -0.0003018200000000 ] - [ 0.0004879000000000, 0.0014563300000000, -0.0025907900000000 ] - [ 0.0001590300000000, -0.0000031600000000, -0.0001318400000000 ] - [ -0.0001921100000000, -0.0001314100000000, -0.0001606100000000 ] - [ 0.0000424900000000, 0.0000344100000000, -0.0001510700000000 ] - [ -0.0000807100000000, -0.0001213500000000, 0.0002083000000000 ] - [ 0.0001643700000000, 0.0000434500000000, 0.0001165100000000 ] - [ 0.0005627100000000, 0.0019984900000000, 0.0010707600000000 ] - [ 0.0003013600000000, -0.0000649500000000, 0.0000421100000000 ] - [ -0.0001037300000000, -0.0001578000000000, 0.0001881500000000 ] - [ 0.0001532000000000, 0.0000251800000000, 0.0001322900000000 ] - [ -0.0001067800000000, 0.0000294000000000, 0.0001533700000000 ] - [ 0.0001902800000000, -0.0000426700000000, 0.0001613700000000 ] - [ -0.0003697000000000, 0.0002386300000000, 0.0007704500000000 ] - [ 0.0001753400000000, -0.0000346700000000, -0.0002269900000000 ] - [ -0.0001609600000000, -0.0000588000000000, -0.0000769500000000 ] - [ 0.0000451200000000, -0.0000146500000000, -0.0001699700000000 ] - [ 0.0018422300000000, -0.0000620000000000, -0.0003502000000000 ] - [ 0.0009277400000000, -0.0004563100000000, -0.0001423500000000 ] - [ 0.0000305900000000, -0.0003597600000000, -0.0004290400000000 ] - [ 0.0000072600000000, -0.0002694800000000, -0.0004148700000000 ] - [ 0.0001183500000000, -0.0004301000000000, 0.0005100400000000 ] - [ 0.0000616300000000, -0.0002364600000000, 0.0003705400000000 ] - [ 0.0000502300000000, -0.0001913600000000, 0.0005204200000000 ] - [ 0.0000885200000000, -0.0003996500000000, 0.0003049400000000 ] - [ 0.0000945600000000, 0.0001246300000000, 0.0003803900000000 ] - [ 0.0000679600000000, 0.0003911200000000, 0.0004360800000000 ] - [ 0.0011106200000000, 0.0014620100000000, -0.0000998400000000 ] - [ 0.0012025700000000, 0.0001127600000000, 0.0007427700000000 ] - [ 0.0000655200000000, 0.0003573500000000, -0.0004101500000000 ] - [ 0.0001014400000000, 0.0002557600000000, -0.0004277300000000 ] - [ 0.0000066900000000, 0.0002645500000000, -0.0003998300000000 ] - [ -0.0000025700000000, 0.0003148700000000, -0.0004320400000000 ]- atom: 81 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ -0.0025000200000000, -0.0004446500000000, -0.0010967300000000 ] - [ 0.0004198200000000, -0.0002594600000000, 0.0001317500000000 ] - [ -0.0002315600000000, -0.0003482800000000, 0.0001583700000000 ] - [ 0.0002310300000000, -0.0002716200000000, 0.0001410900000000 ] - [ -0.0021270300000000, 0.0007440000000000, -0.0004196900000000 ] - [ 0.0003087200000000, -0.0002346600000000, -0.0001657500000000 ] - [ -0.0011035600000000, -0.0002319400000000, -0.0002357900000000 ] - [ 0.0002626200000000, -0.0002762900000000, -0.0001376900000000 ] - [ -0.0002964900000000, 0.0002059700000000, -0.0001541600000000 ] - [ 0.0001307900000000, 0.0002517400000000, -0.0001442300000000 ] - [ -0.0007978000000000, 0.0002821800000000, -0.0000542400000000 ] - [ 0.0002848200000000, 0.0002604000000000, -0.0001288200000000 ] - [ -0.0011550900000000, 0.0003082600000000, -0.0000390000000000 ] - [ 0.0003847000000000, 0.0002812300000000, 0.0001703700000000 ] - [ -0.0003831800000000, 0.0002490300000000, 0.0002474200000000 ] - [ 0.0003178700000000, 0.0002384500000000, 0.0001434400000000 ] - [ -0.0008011300000000, 0.0000991000000000, -0.0005764600000000 ] - [ -0.0002907500000000, -0.0002960500000000, -0.0002898600000000 ] - [ -0.0007476300000000, -0.0003849500000000, -0.0004820800000000 ] - [ -0.0003622800000000, -0.0001727200000000, -0.0003154200000000 ] - [ -0.0124867100000000, -0.0026573200000000, 0.0053296300000000 ] - [ 0.0015426800000000, -0.0002310900000000, 0.0003995800000000 ] - [ 0.0003681700000000, -0.0003386200000000, 0.0003071300000000 ] - [ 0.0007302700000000, -0.0002460300000000, 0.0003214100000000 ] - [ 0.0002788500000000, -0.0000269900000000, 0.0008141200000000 ] - [ 0.0007914500000000, 0.0003034400000000, 0.0002877800000000 ] - [ 0.0003917800000000, 0.0003019600000000, 0.0003556400000000 ] - [ 0.0007227500000000, 0.0001583500000000, 0.0003157600000000 ] - [ -0.0007358700000000, 0.0004504500000000, -0.0003289500000000 ] - [ -0.0003333300000000, 0.0001666500000000, -0.0003176000000000 ] - [ -0.0055834400000000, 0.0047187000000000, -0.0034055900000000 ] - [ 0.0003241700000000, 0.0003566000000000, -0.0003474800000000 ] - [ 0.0002065900000000, -0.0004080500000000, -0.0001455400000000 ] - [ 0.0002197000000000, -0.0001948400000000, 0.0004507500000000 ] - [ -0.0000483300000000, -0.0003336100000000, 0.0001909400000000 ] - [ -0.0000359800000000, -0.0003705800000000, 0.0002214200000000 ] - [ 0.0003528900000000, -0.0006422400000000, -0.0001092600000000 ] - [ 0.0002317300000000, -0.0000092700000000, -0.0003131500000000 ] - [ 0.0002050400000000, -0.0001014200000000, -0.0001636000000000 ] - [ 0.0002651800000000, -0.0005626800000000, -0.0002641900000000 ] - [ 0.0000754400000000, 0.0002866200000000, -0.0002274700000000 ] - [ 0.0000758500000000, 0.0003511900000000, -0.0001912900000000 ] - [ 0.0001289900000000, 0.0003638400000000, -0.0003609000000000 ] - [ 0.0001331300000000, 0.0003172100000000, -0.0000376100000000 ] - [ 0.0000806300000000, 0.0005132000000000, 0.0003739200000000 ] - [ 0.0001967500000000, 0.0002107500000000, 0.0000000900000000 ] - [ -0.0000175100000000, 0.0001503700000000, 0.0003127700000000 ] - [ -0.0000395800000000, 0.0005013500000000, 0.0001246600000000 ] - [ 0.0003115500000000, 0.0000911600000000, 0.0000053900000000 ] - [ 0.0001205000000000, 0.0001733900000000, 0.0000155100000000 ] - [ 0.0005375400000000, 0.0001095600000000, -0.0000032600000000 ] - [ 0.0000522000000000, 0.0001389400000000, -0.0000044000000000 ] - [ -0.0017846200000000, 0.0026726900000000, 0.0013072400000000 ] - [ -0.0004734300000000, 0.0000179900000000, -0.0000458000000000 ] - [ -0.0000094500000000, 0.0000759800000000, 0.0000219000000000 ] - [ -0.0003586800000000, 0.0001910000000000, -0.0000248400000000 ] - [ 0.0000563400000000, -0.0002801400000000, -0.0000529200000000 ] - [ -0.0003603700000000, -0.0001317500000000, -0.0000024800000000 ] - [ -0.0001304300000000, -0.0001326400000000, -0.0000202700000000 ] - [ -0.0002765400000000, -0.0001306000000000, -0.0000153400000000 ] - [ 0.0001760000000000, -0.0013167400000000, -0.0003244000000000 ] - [ 0.0000024900000000, -0.0001103700000000, 0.0000258900000000 ] - [ 0.0006258700000000, 0.0005190200000000, 0.0000027000000000 ] - [ -0.0000084700000000, -0.0002362500000000, 0.0000126700000000 ] - [ -0.0016505900000000, 0.0013239100000000, -0.0027944000000000 ] - [ -0.0003406300000000, 0.0000399500000000, -0.0000995800000000 ] - [ 0.0000155100000000, 0.0000497700000000, -0.0001547700000000 ] - [ -0.0002166500000000, 0.0001095400000000, -0.0001489500000000 ] - [ 0.0003689000000000, 0.0000920200000000, 0.0001975500000000 ] - [ -0.0000195300000000, 0.0001194300000000, 0.0001298900000000 ] - [ -0.0000134700000000, 0.0018330300000000, 0.0013218200000000 ] - [ -0.0001007600000000, 0.0000286600000000, 0.0000888200000000 ] - [ 0.0002739800000000, -0.0001140600000000, 0.0001963800000000 ] - [ -0.0000078000000000, -0.0000537700000000, 0.0001562800000000 ] - [ 0.0003109200000000, -0.0000110400000000, 0.0000457600000000 ] - [ -0.0000504900000000, -0.0001050000000000, 0.0001849100000000 ] - [ 0.0002585800000000, 0.0000372900000000, 0.0005041700000000 ] - [ -0.0003129100000000, -0.0001269500000000, -0.0002601600000000 ] - [ -0.0000100500000000, -0.0000723100000000, -0.0001197900000000 ] - [ -0.0002041300000000, -0.0000630000000000, -0.0001803300000000 ] - [ 0.0295567300000000, -0.0032848600000000, -0.0012584000000000 ] - [ -0.0002879300000000, 0.0002045100000000, -0.0002936100000000 ] - [ 0.0001852100000000, 0.0002067700000000, -0.0002750600000000 ] - [ -0.0000791000000000, 0.0001996100000000, -0.0003065500000000 ] - [ 0.0002350100000000, 0.0002516300000000, 0.0002389400000000 ] - [ -0.0001443400000000, 0.0001585700000000, 0.0003019300000000 ] - [ 0.0002347000000000, 0.0001307000000000, 0.0002867500000000 ] - [ -0.0001444000000000, 0.0001735300000000, 0.0003055100000000 ] - [ 0.0001988500000000, -0.0001382200000000, 0.0003115300000000 ] - [ -0.0001365800000000, -0.0001697700000000, 0.0002989300000000 ] - [ 0.0010761400000000, -0.0005825400000000, 0.0005407400000000 ] - [ -0.0003464700000000, -0.0001028800000000, 0.0002611700000000 ] - [ 0.0003494900000000, -0.0001818500000000, -0.0002892000000000 ] - [ -0.0001099600000000, -0.0001989500000000, -0.0003114200000000 ] - [ 0.0001427200000000, -0.0001468800000000, -0.0003094000000000 ] - [ -0.0000670000000000, -0.0001878000000000, -0.0003046900000000 ] - [ -0.0006045900000000, -0.0014230000000000, 0.0022876700000000 ] - [ -0.0002697000000000, 0.0000291600000000, -0.0001568900000000 ] - [ 0.0000813000000000, 0.0001562200000000, -0.0001279600000000 ] - [ -0.0001531100000000, -0.0000091900000000, -0.0001373100000000 ] - [ 0.0001951400000000, 0.0001429100000000, 0.0000798400000000 ] - [ -0.0000538800000000, -0.0000174500000000, 0.0001718600000000 ] - [ -0.0004543100000000, -0.0019871700000000, -0.0007914400000000 ] - [ -0.0001906000000000, 0.0000902000000000, 0.0002456700000000 ] - [ 0.0002152100000000, 0.0001320800000000, 0.0001002800000000 ] - [ -0.0000429600000000, -0.0000507800000000, 0.0001561600000000 ] - [ 0.0002147800000000, -0.0000528100000000, 0.0001355600000000 ] - [ -0.0000799200000000, 0.0000165100000000, 0.0001272600000000 ] - [ 0.0002570400000000, -0.0002623600000000, -0.0010555100000000 ] - [ -0.0002847100000000, 0.0000088400000000, -0.0000598900000000 ] - [ 0.0000500000000000, 0.0000319200000000, -0.0002115100000000 ] - [ -0.0001562900000000, -0.0000119800000000, -0.0001185600000000 ] - [ -0.0018275000000000, -0.0005364800000000, -0.0004774700000000 ] - [ -0.0009483700000000, -0.0001419200000000, -0.0006901000000000 ] - [ -0.0000489500000000, -0.0002407900000000, -0.0004015400000000 ] - [ -0.0000245500000000, -0.0003310400000000, -0.0004155300000000 ] - [ -0.0000998600000000, -0.0001700900000000, 0.0003196300000000 ] - [ -0.0000449200000000, -0.0003632100000000, 0.0004595300000000 ] - [ -0.0000312000000000, -0.0004068400000000, 0.0003075600000000 ] - [ -0.0000713600000000, -0.0001998300000000, 0.0005247200000000 ] - [ -0.0000762400000000, 0.0004757800000000, 0.0004493200000000 ] - [ -0.0000511900000000, 0.0002082200000000, 0.0003940300000000 ] - [ -0.0011043400000000, -0.0008751700000000, 0.0009375200000000 ] - [ -0.0011810800000000, 0.0004874700000000, 0.0000879800000000 ] - [ -0.0000846000000000, 0.0002424300000000, -0.0004189200000000 ] - [ -0.0001188100000000, 0.0003406300000000, -0.0004028700000000 ] - [ -0.0000251400000000, 0.0003348100000000, -0.0004299100000000 ] - [ -0.0000148700000000, 0.0002849100000000, -0.0003970600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001326900000000, 0.0032301700000000, 0.0026004400000000 ] - [ 0.0000798500000000, -0.0001251600000000, 0.0001122800000000 ] - [ 0.0000108800000000, -0.0010708000000000, 0.0003224900000000 ] - [ 0.0000740400000000, -0.0003892000000000, 0.0001558000000000 ] - [ -0.0008374300000000, 0.0061538900000000, -0.0017034400000000 ] - [ -0.0000069500000000, -0.0001677000000000, -0.0001512300000000 ] - [ -0.0002620800000000, -0.0014929300000000, -0.0002762500000000 ] - [ -0.0000020700000000, -0.0003529000000000, -0.0001767500000000 ] - [ -0.0000411200000000, -0.0001619500000000, -0.0001822200000000 ] - [ -0.0000177700000000, 0.0001545600000000, -0.0001441900000000 ] - [ -0.0001112100000000, 0.0008547700000000, 0.0002720000000000 ] - [ 0.0000000100000000, 0.0003768000000000, -0.0001104300000000 ] - [ -0.0000538300000000, 0.0003196800000000, -0.0013175200000000 ] - [ 0.0000925100000000, 0.0003631900000000, 0.0001387400000000 ] - [ -0.0000176300000000, -0.0005373500000000, 0.0004537800000000 ] - [ 0.0000960800000000, 0.0001424300000000, 0.0001770200000000 ] - [ -0.0008338200000000, -0.0003589600000000, 0.0001374700000000 ] - [ -0.0004031600000000, -0.0001866400000000, -0.0002947900000000 ] - [ -0.0004623000000000, -0.0005678800000000, -0.0005377400000000 ] - [ -0.0006261700000000, -0.0002925300000000, -0.0003330800000000 ] - [ 0.0033497100000000, 0.0029874700000000, -0.0011950000000000 ] - [ 0.0008541200000000, 0.0001254300000000, 0.0002201900000000 ] - [ 0.0006218200000000, -0.0009323700000000, 0.0001265100000000 ] - [ 0.0004756600000000, -0.0004479000000000, 0.0003345200000000 ] - [ 0.0007361700000000, 0.0005484400000000, 0.0008191700000000 ] - [ 0.0004360100000000, 0.0003715700000000, 0.0003377300000000 ] - [ 0.0004305000000000, -0.0001525300000000, 0.0003017100000000 ] - [ 0.0006509500000000, 0.0000720400000000, 0.0003174300000000 ] - [ -0.0007362900000000, -0.0006942400000000, -0.0005128800000000 ] - [ -0.0003990300000000, 0.0001045600000000, -0.0003099900000000 ] - [ -0.0044414800000000, 0.0068525100000000, -0.0038886800000000 ] - [ -0.0006552500000000, 0.0003611400000000, -0.0003389500000000 ] - [ 0.0000050000000000, 0.0000610100000000, 0.0001052400000000 ] - [ -0.0000737500000000, -0.0000162900000000, 0.0001565900000000 ] - [ -0.0001521200000000, -0.0005303900000000, 0.0002348300000000 ] - [ 0.0000296700000000, -0.0004944100000000, 0.0002462200000000 ] - [ 0.0005062000000000, -0.0003311000000000, -0.0001210900000000 ] - [ -0.0003272900000000, -0.0002397500000000, -0.0001909200000000 ] - [ -0.0001585300000000, -0.0005552700000000, -0.0001834700000000 ] - [ 0.0003493500000000, -0.0006041100000000, -0.0002256200000000 ] - [ 0.0001124100000000, 0.0002168900000000, -0.0002282800000000 ] - [ -0.0000085700000000, 0.0002129300000000, -0.0002185900000000 ] - [ 0.0000006500000000, 0.0004413500000000, -0.0001749500000000 ] - [ 0.0001284500000000, 0.0004873100000000, -0.0000868400000000 ] - [ -0.0002636700000000, 0.0005550800000000, 0.0000853200000000 ] - [ 0.0001932200000000, 0.0004827100000000, 0.0000386400000000 ] - [ 0.0000204400000000, 0.0000893500000000, 0.0002985700000000 ] - [ -0.0001224400000000, 0.0002102900000000, 0.0002353400000000 ] - [ 0.0002609500000000, 0.0003340200000000, -0.0000339000000000 ] - [ 0.0001633200000000, 0.0001857700000000, 0.0000118900000000 ] - [ 0.0000091600000000, 0.0000462300000000, 0.0001937900000000 ] - [ 0.0002148800000000, 0.0001012500000000, 0.0000083700000000 ] - [ -0.0033365500000000, 0.0016916200000000, 0.0016882600000000 ] - [ -0.0001943700000000, 0.0000363600000000, -0.0000078400000000 ] - [ -0.0000757900000000, 0.0004702000000000, -0.0000742900000000 ] - [ -0.0002817300000000, 0.0002471200000000, -0.0000243100000000 ] - [ 0.0001880600000000, -0.0004939600000000, 0.0001445700000000 ] - [ -0.0002270900000000, -0.0002149200000000, -0.0000254900000000 ] - [ -0.0002727900000000, 0.0000626300000000, -0.0000528800000000 ] - [ -0.0002008100000000, -0.0000718800000000, -0.0000191300000000 ] - [ 0.0015530800000000, 0.0017760200000000, 0.0011204900000000 ] - [ 0.0001140200000000, -0.0001700200000000, 0.0000252100000000 ] - [ 0.0002646800000000, 0.0004253100000000, -0.0000817200000000 ] - [ 0.0002438800000000, -0.0001087700000000, 0.0000099200000000 ] - [ -0.0015463000000000, -0.0002688100000000, -0.0017702600000000 ] - [ -0.0000983600000000, -0.0000186900000000, -0.0001472700000000 ] - [ -0.0000812000000000, 0.0004171600000000, -0.0001150900000000 ] - [ -0.0001486300000000, 0.0001794800000000, -0.0001438800000000 ] - [ 0.0006604700000000, 0.0007189400000000, 0.0000253900000000 ] - [ 0.0000325500000000, 0.0001251100000000, 0.0001474000000000 ] - [ -0.0012404500000000, 0.0020633400000000, 0.0016258000000000 ] - [ 0.0001497700000000, 0.0000467300000000, 0.0001746400000000 ] - [ 0.0001850600000000, 0.0000066700000000, 0.0002409600000000 ] - [ 0.0000552600000000, -0.0000671600000000, 0.0001678400000000 ] - [ 0.0000593700000000, -0.0000004800000000, -0.0000506700000000 ] - [ 0.0001330600000000, -0.0000782200000000, 0.0001368800000000 ] - [ -0.0001431700000000, -0.0005853300000000, -0.0001648200000000 ] - [ -0.0001431500000000, -0.0002049000000000, -0.0001910800000000 ] - [ -0.0000823200000000, 0.0001696500000000, -0.0001371800000000 ] - [ -0.0001258900000000, 0.0000144000000000, -0.0001592700000000 ] - [ 0.0035925700000000, -0.0267199800000000, 0.0058046300000000 ] - [ -0.0000004200000000, 0.0000859400000000, -0.0002659700000000 ] - [ -0.0000036400000000, 0.0006014900000000, -0.0003291000000000 ] - [ 0.0000036900000000, 0.0002674200000000, -0.0003162100000000 ] - [ -0.0000744100000000, 0.0003674200000000, -0.0004601400000000 ] - [ -0.0000303500000000, 0.0001790600000000, 0.0003082500000000 ] - [ 0.0000483100000000, 0.0003699100000000, 0.0005317800000000 ] - [ -0.0000452500000000, 0.0001791600000000, 0.0003066800000000 ] - [ -0.0000662100000000, 0.0001163400000000, 0.0004426600000000 ] - [ -0.0000341200000000, -0.0001569100000000, 0.0003110100000000 ] - [ 0.0003799600000000, 0.0010213600000000, -0.0015182700000000 ] - [ -0.0001010500000000, -0.0001937700000000, 0.0002795000000000 ] - [ 0.0000214800000000, -0.0005032100000000, -0.0003892600000000 ] - [ 0.0000050200000000, -0.0002493800000000, -0.0003286300000000 ] - [ 0.0000570400000000, 0.0000555600000000, -0.0003034700000000 ] - [ 0.0000158200000000, -0.0001090400000000, -0.0002935400000000 ] - [ 0.0013467400000000, 0.0001145500000000, -0.0025162000000000 ] - [ -0.0001136600000000, -0.0000734500000000, -0.0001353500000000 ] - [ -0.0000259800000000, 0.0004375300000000, -0.0000786200000000 ] - [ -0.0000477000000000, 0.0000975100000000, -0.0001403800000000 ] - [ -0.0005883400000000, 0.0009848800000000, 0.0001773400000000 ] - [ 0.0001042100000000, 0.0000618000000000, 0.0001471800000000 ] - [ 0.0020170800000000, 0.0015294700000000, 0.0010053000000000 ] - [ -0.0000418400000000, -0.0000256000000000, 0.0001903600000000 ] - [ -0.0000094000000000, 0.0000657700000000, 0.0001856900000000 ] - [ 0.0000902100000000, -0.0000204200000000, 0.0001454200000000 ] - [ 0.0002177600000000, 0.0001103200000000, -0.0000615200000000 ] - [ -0.0000155800000000, 0.0000082800000000, 0.0001126600000000 ] - [ 0.0001655600000000, -0.0008520600000000, -0.0003103400000000 ] - [ -0.0000757600000000, -0.0001213200000000, -0.0001596700000000 ] - [ -0.0000785100000000, 0.0003308100000000, -0.0000900500000000 ] - [ -0.0000812100000000, 0.0000734400000000, -0.0001316000000000 ] - [ -0.0002021500000000, -0.0009650500000000, -0.0002197600000000 ] - [ 0.0001871100000000, -0.0006888700000000, -0.0002147700000000 ] - [ 0.0000969400000000, -0.0000381900000000, -0.0004299300000000 ] - [ -0.0000459600000000, -0.0001211200000000, -0.0004247300000000 ] - [ -0.0001538200000000, -0.0002471200000000, 0.0003123600000000 ] - [ 0.0001727500000000, -0.0002862200000000, 0.0003534000000000 ] - [ 0.0001172700000000, -0.0002825400000000, 0.0004959700000000 ] - [ -0.0001594100000000, -0.0002545500000000, 0.0005171100000000 ] - [ -0.0001609000000000, 0.0004995200000000, 0.0004672500000000 ] - [ 0.0002211700000000, 0.0004619700000000, 0.0004589400000000 ] - [ 0.0002152900000000, 0.0003761500000000, 0.0003544200000000 ] - [ -0.0014005800000000, 0.0004085600000000, 0.0001064100000000 ] - [ 0.0001349400000000, 0.0001371100000000, -0.0004993200000000 ] - [ -0.0000855800000000, 0.0001854300000000, -0.0004324100000000 ] - [ -0.0000556200000000, 0.0004573800000000, -0.0004125200000000 ] - [ 0.0000251400000000, 0.0004166300000000, -0.0004000200000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000442600000000, -0.0037502500000000, -0.0023574800000000 ] - [ 0.0000089400000000, -0.0003967000000000, 0.0001917500000000 ] - [ 0.0000789600000000, 0.0005428800000000, -0.0000174000000000 ] - [ 0.0000157700000000, -0.0001332500000000, 0.0001466300000000 ] - [ 0.0006968200000000, -0.0062948200000000, 0.0012619200000000 ] - [ -0.0000824000000000, -0.0003540600000000, -0.0001508600000000 ] - [ 0.0001741000000000, 0.0009665000000000, -0.0000253600000000 ] - [ -0.0000876200000000, -0.0001701500000000, -0.0001253400000000 ] - [ -0.0000481400000000, 0.0006834400000000, -0.0001200600000000 ] - [ -0.0000716100000000, 0.0003685100000000, -0.0001582900000000 ] - [ 0.0000285600000000, -0.0003329800000000, -0.0005737900000000 ] - [ -0.0000948700000000, 0.0001474700000000, -0.0001923300000000 ] - [ 0.0001457800000000, 0.0002117100000000, 0.0016160800000000 ] - [ -0.0000031500000000, 0.0001618200000000, 0.0001636700000000 ] - [ 0.0001093600000000, 0.0010572800000000, -0.0001521600000000 ] - [ -0.0000079300000000, 0.0003789100000000, 0.0001243600000000 ] - [ -0.0002743500000000, -0.0001079600000000, -0.0007795900000000 ] - [ -0.0007058600000000, -0.0002805600000000, -0.0003471600000000 ] - [ -0.0006423400000000, 0.0000964600000000, -0.0001042900000000 ] - [ -0.0004833000000000, -0.0001837700000000, -0.0003058500000000 ] - [ -0.0022586900000000, -0.0034333700000000, 0.0018440200000000 ] - [ 0.0002534800000000, -0.0005961200000000, 0.0004235500000000 ] - [ 0.0004858300000000, 0.0004590100000000, 0.0005139100000000 ] - [ 0.0006296500000000, -0.0000221900000000, 0.0003084100000000 ] - [ 0.0003756400000000, -0.0000691000000000, -0.0001740900000000 ] - [ 0.0006703000000000, 0.0000995200000000, 0.0003051700000000 ] - [ 0.0006763100000000, 0.0006171100000000, 0.0003430400000000 ] - [ 0.0004553400000000, 0.0003979300000000, 0.0003254600000000 ] - [ -0.0003705400000000, 0.0011600200000000, -0.0001321600000000 ] - [ -0.0007063000000000, 0.0003655700000000, -0.0003325100000000 ] - [ 0.0035119100000000, -0.0065055700000000, 0.0033770900000000 ] - [ -0.0004585600000000, 0.0001095700000000, -0.0003085900000000 ] - [ -0.0001227400000000, -0.0007246300000000, 0.0003093300000000 ] - [ -0.0000446900000000, -0.0006478300000000, 0.0002595000000000 ] - [ 0.0000322700000000, -0.0001341300000000, 0.0001815500000000 ] - [ -0.0001476100000000, -0.0001715200000000, 0.0001688500000000 ] - [ -0.0003858300000000, -0.0003311300000000, -0.0002928400000000 ] - [ 0.0004453300000000, -0.0004234300000000, -0.0002237300000000 ] - [ 0.0002769300000000, -0.0001113600000000, -0.0002321200000000 ] - [ -0.0002299400000000, -0.0000612600000000, -0.0001896000000000 ] - [ 0.0000067000000000, 0.0004485400000000, -0.0001863400000000 ] - [ 0.0001271400000000, 0.0004507900000000, -0.0001975100000000 ] - [ 0.0000888200000000, 0.0002066200000000, -0.0002288700000000 ] - [ -0.0000085900000000, 0.0001766700000000, -0.0003291200000000 ] - [ 0.0001438800000000, 0.0001131000000000, 0.0003287100000000 ] - [ -0.0003106100000000, 0.0001848900000000, 0.0003751000000000 ] - [ -0.0001395600000000, 0.0005763200000000, 0.0001163200000000 ] - [ 0.0000039500000000, 0.0004512400000000, 0.0001801500000000 ] - [ 0.0001664100000000, -0.0000473400000000, 0.0000685600000000 ] - [ 0.0002628100000000, 0.0000999800000000, 0.0000236200000000 ] - [ 0.0004142700000000, 0.0002416200000000, -0.0001561800000000 ] - [ 0.0002240400000000, 0.0001862200000000, 0.0000178700000000 ] - [ 0.0028705600000000, -0.0013873000000000, -0.0017017000000000 ] - [ -0.0002319300000000, 0.0002496900000000, -0.0000274400000000 ] - [ -0.0003491600000000, -0.0001825400000000, 0.0000388300000000 ] - [ -0.0001440600000000, 0.0000394000000000, -0.0000104600000000 ] - [ -0.0006264600000000, 0.0002021300000000, -0.0001883400000000 ] - [ -0.0001994600000000, -0.0000706200000000, -0.0000092600000000 ] - [ -0.0001536000000000, -0.0003471600000000, 0.0000175600000000 ] - [ -0.0002251700000000, -0.0002137700000000, -0.0000154700000000 ] - [ -0.0011051200000000, -0.0020291000000000, -0.0010682400000000 ] - [ 0.0003111000000000, -0.0001155900000000, 0.0000094200000000 ] - [ 0.0001617800000000, -0.0007089400000000, 0.0001168500000000 ] - [ 0.0001823800000000, -0.0001761200000000, 0.0000251100000000 ] - [ 0.0013051100000000, 0.0004204800000000, 0.0014549900000000 ] - [ -0.0001407800000000, 0.0001816200000000, -0.0001655200000000 ] - [ -0.0001575500000000, -0.0002524100000000, -0.0001979300000000 ] - [ -0.0000902000000000, -0.0000160500000000, -0.0001690500000000 ] - [ -0.0004148400000000, -0.0005515100000000, 0.0002867100000000 ] - [ 0.0002059500000000, 0.0000375300000000, 0.0001652600000000 ] - [ 0.0015011400000000, -0.0019233500000000, -0.0013339600000000 ] - [ 0.0000890300000000, 0.0001160800000000, 0.0001384900000000 ] - [ 0.0000543700000000, -0.0001697200000000, 0.0000729700000000 ] - [ 0.0001834600000000, -0.0000955500000000, 0.0001462300000000 ] - [ 0.0001794300000000, -0.0001611600000000, 0.0003638300000000 ] - [ 0.0001202100000000, -0.0000731300000000, 0.0001784600000000 ] - [ -0.0001053500000000, 0.0004125000000000, -0.0001446400000000 ] - [ -0.0000958600000000, 0.0000423000000000, -0.0001217700000000 ] - [ -0.0001555200000000, -0.0003308000000000, -0.0001756200000000 ] - [ -0.0001125200000000, -0.0001761100000000, -0.0001537400000000 ] - [ -0.0036220700000000, 0.0267694700000000, -0.0063725600000000 ] - [ 0.0000494100000000, 0.0002690200000000, -0.0003413400000000 ] - [ 0.0000522000000000, -0.0002439200000000, -0.0002781700000000 ] - [ 0.0000447800000000, 0.0000879700000000, -0.0002913000000000 ] - [ 0.0000253400000000, -0.0000130100000000, 0.0010586300000000 ] - [ -0.0000176000000000, 0.0001763100000000, 0.0002992600000000 ] - [ -0.0000965000000000, -0.0000103100000000, 0.0000768500000000 ] - [ -0.0000030000000000, 0.0001767900000000, 0.0003010600000000 ] - [ 0.0000176500000000, -0.0004706100000000, 0.0001659800000000 ] - [ -0.0000142900000000, -0.0001977700000000, 0.0002964700000000 ] - [ -0.0004342600000000, -0.0013854500000000, 0.0021456100000000 ] - [ 0.0000529900000000, -0.0001607400000000, 0.0003278100000000 ] - [ 0.0000260300000000, 0.0001462100000000, -0.0002186700000000 ] - [ 0.0000441100000000, -0.0001051400000000, -0.0002784300000000 ] - [ -0.0000083500000000, -0.0004086600000000, -0.0003039000000000 ] - [ 0.0000325600000000, -0.0002451400000000, -0.0003141700000000 ] - [ -0.0014440200000000, -0.0000970600000000, 0.0022158000000000 ] - [ 0.0000103700000000, 0.0001013400000000, -0.0001555100000000 ] - [ -0.0000767600000000, -0.0004085600000000, -0.0002115600000000 ] - [ -0.0000555000000000, -0.0000696600000000, -0.0001494700000000 ] - [ 0.0006837200000000, -0.0009480800000000, 0.0001145100000000 ] - [ -0.0000004600000000, -0.0000337900000000, 0.0001431100000000 ] - [ -0.0019375100000000, -0.0015140900000000, -0.0007254200000000 ] - [ 0.0001447600000000, 0.0000537100000000, 0.0000999500000000 ] - [ 0.0001126700000000, -0.0000942400000000, 0.0001052700000000 ] - [ 0.0000129900000000, -0.0000066700000000, 0.0001450200000000 ] - [ -0.0001286100000000, -0.0001239800000000, 0.0003530900000000 ] - [ 0.0001188100000000, -0.0000352600000000, 0.0001775900000000 ] - [ -0.0002715800000000, 0.0008242400000000, 0.0000152500000000 ] - [ -0.0000208400000000, 0.0000908200000000, -0.0001264000000000 ] - [ -0.0000246100000000, -0.0003569000000000, -0.0001999000000000 ] - [ -0.0000230200000000, -0.0001008600000000, -0.0001589700000000 ] - [ 0.0001865700000000, 0.0003568800000000, -0.0006069800000000 ] - [ -0.0001921100000000, 0.0000778600000000, -0.0006079800000000 ] - [ -0.0001063400000000, -0.0005685500000000, -0.0003957000000000 ] - [ 0.0000348800000000, -0.0004869100000000, -0.0004013200000000 ] - [ 0.0001635800000000, -0.0003633100000000, 0.0005110400000000 ] - [ -0.0001612100000000, -0.0003216400000000, 0.0004718400000000 ] - [ -0.0001058100000000, -0.0003191200000000, 0.0003225900000000 ] - [ 0.0001700200000000, -0.0003525900000000, 0.0003080500000000 ] - [ 0.0001707600000000, 0.0001111400000000, 0.0003584800000000 ] - [ -0.0002090300000000, 0.0001469200000000, 0.0003673100000000 ] - [ -0.0001972100000000, 0.0002440200000000, 0.0004887900000000 ] - [ 0.0014183000000000, 0.0001979500000000, 0.0007203100000000 ] - [ -0.0001455700000000, 0.0004700500000000, -0.0003260900000000 ] - [ 0.0000776100000000, 0.0004003000000000, -0.0004013700000000 ] - [ 0.0000451600000000, 0.0001513900000000, -0.0004127900000000 ] - [ -0.0000357800000000, 0.0001926700000000, -0.0004242500000000 ]- atom: 81 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ 0.0009094400000000, 0.0014911800000000, 0.0075138400000000 ] - [ 0.0000107600000000, -0.0002635100000000, 0.0002363600000000 ] - [ 0.0000434600000000, -0.0000747900000000, 0.0001802600000000 ] - [ 0.0000326800000000, -0.0002580900000000, 0.0001828500000000 ] - [ 0.0001582600000000, -0.0017288600000000, 0.0024178800000000 ] - [ -0.0000521100000000, -0.0002910400000000, -0.0000617600000000 ] - [ 0.0000212700000000, -0.0005636300000000, 0.0004710200000000 ] - [ -0.0000680000000000, -0.0002503400000000, -0.0000726400000000 ] - [ -0.0000399100000000, 0.0002744300000000, -0.0003756400000000 ] - [ -0.0000582300000000, 0.0002644400000000, -0.0002130000000000 ] - [ 0.0002026900000000, 0.0002988300000000, -0.0017318100000000 ] - [ -0.0001130200000000, 0.0002503600000000, -0.0002830000000000 ] - [ 0.0002051300000000, -0.0012187600000000, -0.0012634700000000 ] - [ 0.0000145600000000, 0.0002300400000000, 0.0001038100000000 ] - [ 0.0000521400000000, 0.0009091300000000, -0.0001384500000000 ] - [ -0.0000007300000000, 0.0003028000000000, 0.0001038600000000 ] - [ -0.0004434200000000, 0.0002795900000000, -0.0011639500000000 ] - [ -0.0007026800000000, -0.0002178500000000, -0.0003544200000000 ] - [ -0.0003454400000000, -0.0005059600000000, -0.0006869600000000 ] - [ -0.0006477100000000, -0.0002816000000000, -0.0003628400000000 ] - [ -0.0034331800000000, -0.0014188600000000, 0.0038667100000000 ] - [ 0.0002619200000000, -0.0003759900000000, 0.0004387900000000 ] - [ 0.0005607300000000, -0.0001954300000000, 0.0005177300000000 ] - [ 0.0005128500000000, -0.0002263200000000, 0.0003627600000000 ] - [ 0.0004892200000000, 0.0006389300000000, -0.0005937300000000 ] - [ 0.0006603700000000, 0.0002046100000000, 0.0002602900000000 ] - [ 0.0004223500000000, 0.0001242800000000, 0.0000457800000000 ] - [ 0.0005962600000000, 0.0002272600000000, 0.0002530000000000 ] - [ -0.0005346200000000, 0.0001007500000000, -0.0001302800000000 ] - [ -0.0005260300000000, 0.0002163500000000, -0.0002815900000000 ] - [ 0.0018641900000000, -0.0031549900000000, 0.0035044200000000 ] - [ -0.0003346300000000, 0.0002670900000000, -0.0002807900000000 ] - [ 0.0003490900000000, -0.0004505000000000, 0.0002596300000000 ] - [ -0.0004114200000000, -0.0004430200000000, 0.0002876100000000 ] - [ 0.0000011600000000, -0.0002930900000000, 0.0002259900000000 ] - [ -0.0001128500000000, -0.0003030500000000, 0.0002190900000000 ] - [ -0.0000729400000000, -0.0003069100000000, 0.0001243800000000 ] - [ 0.0002049200000000, -0.0003220900000000, 0.0000529300000000 ] - [ -0.0000286000000000, -0.0003874700000000, -0.0000789700000000 ] - [ 0.0001273300000000, -0.0003541000000000, -0.0000184200000000 ] - [ 0.0000644100000000, 0.0003382200000000, -0.0002813600000000 ] - [ 0.0000673100000000, 0.0003422800000000, -0.0002856200000000 ] - [ -0.0000323300000000, 0.0002804800000000, -0.0004266000000000 ] - [ -0.0000050500000000, 0.0003428900000000, -0.0005218300000000 ] - [ -0.0002667700000000, 0.0001651200000000, 0.0001305800000000 ] - [ 0.0001105700000000, 0.0002801200000000, 0.0000659700000000 ] - [ -0.0001055900000000, 0.0004682100000000, 0.0001368300000000 ] - [ -0.0000183100000000, 0.0004132300000000, 0.0001641900000000 ] - [ 0.0002119900000000, 0.0000320300000000, 0.0001040300000000 ] - [ 0.0002488800000000, 0.0001309500000000, 0.0000400400000000 ] - [ -0.0003643600000000, 0.0004325400000000, 0.0008675400000000 ] - [ 0.0003219400000000, 0.0001431800000000, 0.0000285500000000 ] - [ -0.0018334100000000, 0.0018502200000000, -0.0003012600000000 ] - [ -0.0001732800000000, 0.0001980800000000, -0.0000438800000000 ] - [ -0.0002807500000000, 0.0000625200000000, -0.0001935100000000 ] - [ -0.0001847300000000, 0.0001168700000000, -0.0000579000000000 ] - [ 0.0003907600000000, -0.0002877800000000, 0.0009769400000000 ] - [ -0.0002378500000000, -0.0001279900000000, 0.0000302400000000 ] - [ -0.0002106900000000, -0.0001628400000000, 0.0000554100000000 ] - [ -0.0002261500000000, -0.0001506000000000, 0.0000009900000000 ] - [ 0.0006400900000000, 0.0009547500000000, -0.0002520200000000 ] - [ 0.0001962400000000, -0.0001213700000000, -0.0000031500000000 ] - [ 0.0001183500000000, -0.0006197800000000, -0.0002583700000000 ] - [ 0.0001930500000000, -0.0001836400000000, -0.0000214300000000 ] - [ 0.0023231800000000, -0.0012390300000000, 0.0016243200000000 ] - [ -0.0001689100000000, 0.0000861800000000, -0.0002141800000000 ] - [ -0.0000929100000000, 0.0001315900000000, -0.0001892800000000 ] - [ -0.0001322000000000, 0.0000820600000000, -0.0001712800000000 ] - [ -0.0000965500000000, -0.0001562900000000, 0.0000133500000000 ] - [ 0.0001481300000000, 0.0000825400000000, 0.0001226700000000 ] - [ -0.0008053300000000, 0.0014681100000000, -0.0002632800000000 ] - [ 0.0001548700000000, 0.0000704900000000, 0.0000778100000000 ] - [ 0.0002041200000000, -0.0000270800000000, 0.0004489100000000 ] - [ 0.0001213300000000, -0.0000843100000000, 0.0001987400000000 ] - [ 0.0002103200000000, -0.0001791600000000, 0.0005374300000000 ] - [ 0.0001769100000000, -0.0000622700000000, 0.0002416300000000 ] - [ -0.0003720300000000, -0.0000164500000000, 0.0004168600000000 ] - [ -0.0000480000000000, -0.0000453600000000, -0.0000936100000000 ] - [ -0.0001659500000000, -0.0001233600000000, -0.0001275100000000 ] - [ -0.0001000800000000, -0.0000968100000000, -0.0001350800000000 ] - [ 0.0009384600000000, 0.0063538000000000, -0.0237098800000000 ] - [ 0.0000230100000000, 0.0002087700000000, -0.0003748200000000 ] - [ -0.0000034700000000, 0.0001565700000000, -0.0004370000000000 ] - [ 0.0000326400000000, 0.0001760400000000, -0.0003368000000000 ] - [ -0.0000175900000000, -0.0000590300000000, 0.0004689600000000 ] - [ -0.0000212200000000, 0.0001732700000000, 0.0002878600000000 ] - [ 0.0000430700000000, 0.0009323600000000, 0.0004548100000000 ] - [ 0.0000008600000000, 0.0001766700000000, 0.0002839300000000 ] - [ -0.0000381900000000, -0.0000367800000000, 0.0002944300000000 ] - [ -0.0000180600000000, -0.0001767100000000, 0.0003144100000000 ] - [ -0.0002778800000000, -0.0020200400000000, 0.0017723500000000 ] - [ 0.0000295400000000, -0.0002027000000000, 0.0003446200000000 ] - [ -0.0000016700000000, -0.0001068200000000, 0.0002517400000000 ] - [ 0.0000450600000000, -0.0001630100000000, -0.0002602000000000 ] - [ 0.0000327500000000, -0.0001531100000000, -0.0001132800000000 ] - [ 0.0000492700000000, -0.0001676700000000, -0.0002628900000000 ] - [ -0.0026181700000000, -0.0025496100000000, 0.0033994000000000 ] - [ 0.0000117800000000, 0.0000066400000000, -0.0001988600000000 ] - [ -0.0000773800000000, 0.0001050300000000, -0.0001739300000000 ] - [ -0.0000180400000000, 0.0000258200000000, -0.0001696800000000 ] - [ 0.0003302100000000, -0.0002819000000000, 0.0000140200000000 ] - [ 0.0000389700000000, 0.0000066700000000, 0.0001139700000000 ] - [ 0.0009899800000000, 0.0009247900000000, -0.0005947400000000 ] - [ 0.0000689700000000, -0.0000080700000000, 0.0000611700000000 ] - [ -0.0000511100000000, -0.0000114100000000, 0.0004197400000000 ] - [ 0.0000555200000000, -0.0000099900000000, 0.0001810300000000 ] - [ -0.0001616200000000, -0.0000824200000000, 0.0004865600000000 ] - [ 0.0000867700000000, -0.0000357300000000, 0.0002040200000000 ] - [ 0.0005940500000000, -0.0000488100000000, 0.0013934700000000 ] - [ -0.0000534100000000, -0.0000108000000000, -0.0000782100000000 ] - [ -0.0000232700000000, -0.0000917300000000, -0.0000975300000000 ] - [ -0.0000538100000000, -0.0000203100000000, -0.0001316500000000 ] - [ 0.0003342100000000, -0.0000488700000000, -0.0008644900000000 ] - [ -0.0005076900000000, -0.0000832500000000, -0.0008566300000000 ] - [ 0.0000146500000000, -0.0003149200000000, -0.0004921500000000 ] - [ 0.0000010500000000, -0.0002942100000000, -0.0004780200000000 ] - [ 0.0001725800000000, -0.0004346400000000, 0.0004668400000000 ] - [ -0.0001496000000000, -0.0003672300000000, 0.0004570700000000 ] - [ 0.0000704300000000, -0.0002118700000000, 0.0004302800000000 ] - [ -0.0001184300000000, -0.0002251600000000, 0.0004534100000000 ] - [ -0.0000411900000000, 0.0003844000000000, 0.0004105800000000 ] - [ 0.0000557200000000, 0.0003631900000000, 0.0004076400000000 ] - [ -0.0005204500000000, -0.0001817700000000, 0.0007029700000000 ] - [ 0.0010307100000000, 0.0001894300000000, 0.0006652100000000 ] - [ -0.0001186700000000, 0.0003669700000000, -0.0001324500000000 ] - [ 0.0001197200000000, 0.0002064900000000, -0.0002789100000000 ] - [ -0.0000545800000000, 0.0003283800000000, -0.0003265500000000 ] - [ 0.0000190300000000, 0.0003308800000000, -0.0003509900000000 ]- atom: 81 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ -0.0008521600000000, -0.0021730500000000, -0.0076075400000000 ] - [ 0.0000507100000000, -0.0002431200000000, 0.0000931000000000 ] - [ 0.0000557900000000, -0.0004584100000000, 0.0001314600000000 ] - [ 0.0000449800000000, -0.0002782300000000, 0.0001300700000000 ] - [ -0.0002392600000000, 0.0012581500000000, -0.0027344300000000 ] - [ -0.0000478500000000, -0.0002241400000000, -0.0002487100000000 ] - [ -0.0000974600000000, 0.0000289500000000, -0.0007723100000000 ] - [ -0.0000362700000000, -0.0002839200000000, -0.0002307200000000 ] - [ -0.0000360400000000, 0.0002403700000000, 0.0000627700000000 ] - [ -0.0000408500000000, 0.0002546900000000, -0.0000997200000000 ] - [ -0.0002420400000000, 0.0002329500000000, 0.0014155800000000 ] - [ -0.0000225900000000, 0.0002851600000000, -0.0000331500000000 ] - [ -0.0000897900000000, 0.0017527200000000, 0.0015641200000000 ] - [ 0.0000544600000000, 0.0003138700000000, 0.0001989000000000 ] - [ 0.0000603300000000, -0.0004020600000000, 0.0004267300000000 ] - [ 0.0000608900000000, 0.0002011700000000, 0.0001893200000000 ] - [ -0.0006479700000000, -0.0007487200000000, 0.0005217900000000 ] - [ -0.0004095200000000, -0.0002319500000000, -0.0002759400000000 ] - [ -0.0007488400000000, 0.0000297800000000, 0.0000421400000000 ] - [ -0.0004667700000000, -0.0002274500000000, -0.0002640300000000 ] - [ 0.0044831900000000, 0.0009328200000000, -0.0032428200000000 ] - [ 0.0008149600000000, -0.0000921400000000, 0.0002031700000000 ] - [ 0.0005493800000000, -0.0002855400000000, 0.0001225600000000 ] - [ 0.0005646400000000, -0.0002543600000000, 0.0002781300000000 ] - [ 0.0006476800000000, -0.0001337300000000, 0.0012502100000000 ] - [ 0.0004131800000000, 0.0002763800000000, 0.0003896400000000 ] - [ 0.0007060600000000, 0.0003158900000000, 0.0006098700000000 ] - [ 0.0004812500000000, 0.0002366700000000, 0.0003909300000000 ] - [ -0.0005605800000000, 0.0003717100000000, -0.0005168000000000 ] - [ -0.0005623200000000, 0.0002564200000000, -0.0003689300000000 ] - [ -0.0028757200000000, 0.0035509500000000, -0.0041288500000000 ] - [ -0.0007814700000000, 0.0002115300000000, -0.0003897400000000 ] - [ -0.0004722900000000, -0.0002083400000000, 0.0001554300000000 ] - [ 0.0002982600000000, -0.0002123600000000, 0.0001487000000000 ] - [ -0.0001254100000000, -0.0003791000000000, 0.0001930200000000 ] - [ 0.0000000200000000, -0.0003707200000000, 0.0002028200000000 ] - [ 0.0001985100000000, -0.0003525500000000, -0.0005420500000000 ] - [ -0.0000891600000000, -0.0003412000000000, -0.0004723200000000 ] - [ 0.0001557500000000, -0.0002931000000000, -0.0003303900000000 ] - [ -0.0000124900000000, -0.0003156300000000, -0.0003941500000000 ] - [ 0.0000650400000000, 0.0003279800000000, -0.0001390700000000 ] - [ 0.0000462500000000, 0.0003214700000000, -0.0001332800000000 ] - [ 0.0000517100000000, 0.0003817900000000, 0.0000496800000000 ] - [ 0.0001189000000000, 0.0003273200000000, 0.0001042100000000 ] - [ 0.0001409400000000, 0.0005034100000000, 0.0002853200000000 ] - [ -0.0002233900000000, 0.0004064400000000, 0.0003393400000000 ] - [ -0.0000205500000000, 0.0001982500000000, 0.0002749100000000 ] - [ -0.0000917000000000, 0.0002383700000000, 0.0002432000000000 ] - [ 0.0002252300000000, 0.0002596000000000, -0.0000681900000000 ] - [ 0.0001856700000000, 0.0001584900000000, -0.0000048000000000 ] - [ 0.0008029100000000, -0.0001602600000000, -0.0008408400000000 ] - [ 0.0001678500000000, 0.0001319300000000, -0.0000288800000000 ] - [ 0.0013842800000000, -0.0015703600000000, 0.0002626100000000 ] - [ -0.0002476500000000, 0.0000901700000000, 0.0000150600000000 ] - [ -0.0001663600000000, 0.0002327000000000, 0.0001636500000000 ] - [ -0.0002350100000000, 0.0001779500000000, 0.0000188000000000 ] - [ -0.0008958100000000, -0.0000184500000000, -0.0010603700000000 ] - [ -0.0001770300000000, -0.0001661000000000, -0.0000683100000000 ] - [ -0.0002367300000000, -0.0001142100000000, -0.0000937100000000 ] - [ -0.0001964900000000, -0.0001346900000000, -0.0000367300000000 ] - [ -0.0002022800000000, -0.0012451100000000, 0.0002849100000000 ] - [ 0.0002356100000000, -0.0001752400000000, 0.0000483800000000 ] - [ 0.0003163000000000, 0.0003325600000000, 0.0002980200000000 ] - [ 0.0002457100000000, -0.0001006800000000, 0.0000585300000000 ] - [ -0.0026080800000000, 0.0014052700000000, -0.0019655300000000 ] - [ -0.0000661600000000, 0.0000712200000000, -0.0001000400000000 ] - [ -0.0001666500000000, 0.0000413900000000, -0.0001310100000000 ] - [ -0.0000990900000000, 0.0000896800000000, -0.0001381800000000 ] - [ 0.0003466800000000, 0.0003186900000000, 0.0003007700000000 ] - [ 0.0000983200000000, 0.0000819700000000, 0.0001877700000000 ] - [ 0.0010518700000000, -0.0013050000000000, 0.0005763000000000 ] - [ 0.0000916700000000, 0.0000894600000000, 0.0002271500000000 ] - [ 0.0000424800000000, -0.0001398300000000, -0.0001403700000000 ] - [ 0.0001230000000000, -0.0000905400000000, 0.0001115400000000 ] - [ 0.0000333200000000, 0.0000143300000000, -0.0002114600000000 ] - [ 0.0001352000000000, -0.0000682700000000, 0.0000960200000000 ] - [ 0.0000684100000000, -0.0001820800000000, -0.0007052600000000 ] - [ -0.0001766200000000, -0.0001180800000000, -0.0002167500000000 ] - [ -0.0000912400000000, -0.0000262800000000, -0.0001851800000000 ] - [ -0.0001342600000000, -0.0000600000000000, -0.0001773300000000 ] - [ -0.0008564000000000, -0.0057891000000000, 0.0236055400000000 ] - [ 0.0000336600000000, 0.0001400500000000, -0.0002308200000000 ] - [ 0.0000503900000000, 0.0002032500000000, -0.0001669500000000 ] - [ 0.0000195900000000, 0.0001902600000000, -0.0002756800000000 ] - [ -0.0000398400000000, 0.0004051200000000, 0.0001330700000000 ] - [ -0.0000196200000000, 0.0001806400000000, 0.0003168900000000 ] - [ -0.0000897700000000, -0.0005851800000000, 0.0001312700000000 ] - [ -0.0000230700000000, 0.0001820800000000, 0.0003167600000000 ] - [ -0.0000144500000000, -0.0003164800000000, 0.0003083500000000 ] - [ -0.0000264700000000, -0.0001850700000000, 0.0002957900000000 ] - [ 0.0002122300000000, 0.0016454600000000, -0.0011464500000000 ] - [ -0.0000637200000000, -0.0001535800000000, 0.0002720300000000 ] - [ 0.0000351400000000, -0.0002628100000000, -0.0008581600000000 ] - [ 0.0000150500000000, -0.0002032100000000, -0.0003556900000000 ] - [ 0.0000157200000000, -0.0001782900000000, -0.0004860800000000 ] - [ 0.0000215600000000, -0.0001675600000000, -0.0003376500000000 ] - [ 0.0025666800000000, 0.0026083400000000, -0.0037490700000000 ] - [ -0.0001038300000000, 0.0000070900000000, -0.0001001400000000 ] - [ -0.0000115600000000, -0.0000616800000000, -0.0001301300000000 ] - [ -0.0000746200000000, 0.0000218500000000, -0.0001339700000000 ] - [ -0.0002422200000000, 0.0003079700000000, 0.0002793300000000 ] - [ 0.0000660000000000, 0.0000201800000000, 0.0001747800000000 ] - [ -0.0009021800000000, -0.0008936100000000, 0.0008928300000000 ] - [ 0.0000426200000000, 0.0000280000000000, 0.0002235700000000 ] - [ 0.0001351300000000, -0.0000268400000000, -0.0001270200000000 ] - [ 0.0000578900000000, -0.0000213500000000, 0.0001020100000000 ] - [ 0.0001907500000000, 0.0000990600000000, -0.0001872700000000 ] - [ 0.0000264300000000, 0.0000158500000000, 0.0000840900000000 ] - [ -0.0006834000000000, 0.0000133600000000, -0.0016604200000000 ] - [ -0.0000103100000000, -0.0000336900000000, -0.0001913500000000 ] - [ -0.0000721700000000, 0.0000745500000000, -0.0001944700000000 ] - [ -0.0000420500000000, 0.0000052000000000, -0.0001568100000000 ] - [ -0.0003454800000000, -0.0005542700000000, 0.0000327600000000 ] - [ 0.0004892800000000, -0.0005254500000000, 0.0000331600000000 ] - [ -0.0000187400000000, -0.0002827000000000, -0.0003380700000000 ] - [ -0.0000187600000000, -0.0003011000000000, -0.0003536100000000 ] - [ -0.0001659700000000, -0.0001781600000000, 0.0003535600000000 ] - [ 0.0001738900000000, -0.0002373800000000, 0.0003736900000000 ] - [ -0.0000801300000000, -0.0003652100000000, 0.0003596300000000 ] - [ 0.0001209500000000, -0.0003796600000000, 0.0003701900000000 ] - [ 0.0000494100000000, 0.0002117600000000, 0.0004210700000000 ] - [ -0.0000339200000000, 0.0002406600000000, 0.0004193500000000 ] - [ 0.0005292800000000, 0.0007952600000000, 0.0002105100000000 ] - [ -0.0010107600000000, 0.0004121400000000, 0.0001674500000000 ] - [ 0.0001154800000000, 0.0002296200000000, -0.0006992500000000 ] - [ -0.0001283000000000, 0.0003082800000000, -0.0005894000000000 ] - [ 0.0000346100000000, 0.0002893400000000, -0.0004997000000000 ] - [ -0.0000494700000000, 0.0003013900000000, -0.0004782200000000 ]- atom: 97 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ 0.0044806700000000, 0.0019580700000000, -0.0000630100000000 ] - [ -0.0004872300000000, -0.0000919700000000, 0.0001465100000000 ] - [ 0.0005979100000000, 0.0001658200000000, 0.0002073100000000 ] - [ -0.0002211900000000, -0.0003669700000000, 0.0001607400000000 ] - [ 0.0059466000000000, -0.0031644400000000, -0.0035810100000000 ] - [ -0.0005605700000000, -0.0003761900000000, -0.0002457300000000 ] - [ 0.0002648100000000, -0.0004808000000000, -0.0000415400000000 ] - [ -0.0002629600000000, -0.0001840900000000, -0.0001811200000000 ] - [ 0.0003140100000000, 0.0002920800000000, -0.0001981200000000 ] - [ -0.0002596700000000, 0.0001905800000000, -0.0001244500000000 ] - [ 0.0003681300000000, 0.0000847700000000, -0.0002383200000000 ] - [ -0.0003578600000000, 0.0003608500000000, -0.0000615700000000 ] - [ 0.0005381800000000, 0.0004882500000000, 0.0003467000000000 ] - [ -0.0002825400000000, 0.0002230700000000, 0.0001424400000000 ] - [ 0.0002273600000000, 0.0001689400000000, 0.0001834100000000 ] - [ -0.0001065500000000, 0.0002847000000000, 0.0001670300000000 ] - [ 0.0017839900000000, -0.0002366200000000, -0.0004211500000000 ] - [ -0.0010394200000000, -0.0002229400000000, -0.0003292500000000 ] - [ -0.0000555400000000, -0.0001947100000000, -0.0003599500000000 ] - [ -0.0008378300000000, -0.0002357100000000, -0.0003260500000000 ] - [ 0.0001114400000000, -0.0005311600000000, 0.0007452000000000 ] - [ 0.0001707500000000, -0.0000128300000000, 0.0001070200000000 ] - [ 0.0005410300000000, -0.0000587300000000, 0.0005168400000000 ] - [ 0.0005182600000000, -0.0003690100000000, 0.0002507700000000 ] - [ -0.0000691100000000, 0.0004691300000000, -0.0005569500000000 ] - [ -0.0003337200000000, 0.0001722800000000, 0.0006665800000000 ] - [ 0.0004533600000000, 0.0001561300000000, 0.0002201100000000 ] - [ 0.0004511400000000, 0.0002896500000000, 0.0003808300000000 ] - [ -0.0001813100000000, 0.0002029100000000, -0.0003437600000000 ] - [ -0.0008415500000000, 0.0002323500000000, -0.0003160200000000 ] - [ 0.0004938100000000, 0.0002329000000000, -0.0002917100000000 ] - [ -0.0009619900000000, 0.0002018400000000, -0.0003031200000000 ] - [ 0.0021317200000000, -0.0013936600000000, 0.0000966000000000 ] - [ -0.0004534200000000, -0.0004831000000000, 0.0001351300000000 ] - [ 0.0000604900000000, -0.0005736000000000, 0.0001398400000000 ] - [ -0.0002294500000000, -0.0002704500000000, 0.0001870800000000 ] - [ -0.0003439900000000, -0.0001928400000000, -0.0001298800000000 ] - [ -0.0003028600000000, -0.0009021000000000, -0.0009872500000000 ] - [ -0.0000994800000000, -0.0004068000000000, -0.0001922700000000 ] - [ 0.0001857400000000, -0.0002403800000000, -0.0002700000000000 ] - [ -0.0000537500000000, 0.0003662400000000, -0.0002296000000000 ] - [ 0.0001218600000000, 0.0001840000000000, -0.0001033700000000 ] - [ -0.0001160300000000, 0.0002766900000000, -0.0002554600000000 ] - [ 0.0001693100000000, 0.0005466300000000, -0.0000416900000000 ] - [ 0.0000802100000000, 0.0002534000000000, 0.0002787300000000 ] - [ -0.0002668000000000, 0.0003620200000000, 0.0002585100000000 ] - [ 0.0000239500000000, 0.0003435700000000, 0.0002166000000000 ] - [ -0.0001524200000000, 0.0003121700000000, 0.0002185000000000 ] - [ -0.0001707500000000, 0.0004465900000000, 0.0000872200000000 ] - [ 0.0003641300000000, 0.0001332300000000, 0.0000147800000000 ] - [ -0.0005554600000000, 0.0000270500000000, 0.0000470100000000 ] - [ 0.0004178100000000, 0.0001218400000000, 0.0000241800000000 ] - [ 0.0001275700000000, 0.0003517500000000, -0.0005914200000000 ] - [ 0.0000413400000000, 0.0001385100000000, 0.0001272700000000 ] - [ -0.0002245600000000, 0.0001809300000000, -0.0000575000000000 ] - [ -0.0001850900000000, 0.0001375500000000, -0.0000012500000000 ] - [ -0.0000174300000000, -0.0000316100000000, 0.0004835400000000 ] - [ 0.0001194500000000, -0.0002608500000000, -0.0001957900000000 ] - [ -0.0001965200000000, -0.0002743400000000, 0.0000632300000000 ] - [ -0.0001169600000000, -0.0000729300000000, -0.0000381300000000 ] - [ -0.0005363800000000, -0.0002303400000000, -0.0002012500000000 ] - [ 0.0004202000000000, -0.0001237600000000, 0.0000254800000000 ] - [ 0.0000752700000000, -0.0001425200000000, -0.0000039500000000 ] - [ 0.0003282200000000, -0.0001271500000000, 0.0000191400000000 ] - [ 0.0014497300000000, 0.0001361500000000, -0.0002300300000000 ] - [ 0.0004657200000000, 0.0000799600000000, -0.0000953400000000 ] - [ -0.0001147700000000, 0.0000755100000000, -0.0001674000000000 ] - [ -0.0000675600000000, 0.0000947300000000, -0.0001306400000000 ] - [ -0.0006611500000000, 0.0002435700000000, 0.0003379500000000 ] - [ 0.0003240000000000, 0.0000890300000000, 0.0001765600000000 ] - [ -0.0005534600000000, 0.0001594200000000, 0.0000848700000000 ] - [ 0.0003141400000000, 0.0000756500000000, 0.0001770100000000 ] - [ -0.0001824400000000, 0.0000511200000000, -0.0003779900000000 ] - [ 0.0002707000000000, -0.0000746500000000, 0.0001698100000000 ] - [ -0.0000470100000000, -0.0000771000000000, 0.0001085000000000 ] - [ 0.0002447300000000, -0.0000912300000000, 0.0001636800000000 ] - [ -0.0001422500000000, -0.0000354300000000, -0.0002411700000000 ] - [ 0.0000107100000000, -0.0001183000000000, -0.0001653700000000 ] - [ -0.0001404600000000, -0.0000856400000000, -0.0001903900000000 ] - [ -0.0000775500000000, -0.0000528900000000, -0.0001533800000000 ] - [ 0.0005688100000000, 0.0015693500000000, -0.0028851100000000 ] - [ 0.0002354000000000, 0.0001180300000000, -0.0002495100000000 ] - [ -0.0001154400000000, 0.0002050000000000, -0.0003425800000000 ] - [ 0.0001187000000000, 0.0001841000000000, -0.0002788000000000 ] - [ 0.0004864700000000, -0.0017899500000000, 0.0012559600000000 ] - [ 0.0002254100000000, 0.0002730100000000, 0.0003115800000000 ] - [ -0.0001583200000000, 0.0008144500000000, 0.0005953800000000 ] - [ 0.0000886100000000, 0.0001273800000000, 0.0002880300000000 ] - [ -0.0001789500000000, -0.0002410800000000, 0.0002192000000000 ] - [ 0.0000772200000000, -0.0001407600000000, 0.0002967900000000 ] - [ -0.0001824900000000, -0.0000105400000000, 0.0001612100000000 ] - [ 0.0001143400000000, -0.0002471700000000, 0.0003285000000000 ] - [ -0.0002898700000000, -0.0003976100000000, 0.0003377700000000 ] - [ 0.0002515500000000, -0.0001537300000000, -0.0003424400000000 ] - [ -0.0000840000000000, -0.0001536000000000, -0.0002817700000000 ] - [ 0.0001209800000000, -0.0001514800000000, -0.0003117800000000 ] - [ -0.0165974700000000, 0.0017559700000000, 0.0067775600000000 ] - [ 0.0002121800000000, 0.0000172700000000, -0.0001755400000000 ] - [ -0.0002674100000000, 0.0000349100000000, -0.0001036600000000 ] - [ 0.0000692600000000, 0.0000210100000000, -0.0001617800000000 ] - [ 0.0003618100000000, -0.0006442300000000, 0.0002040700000000 ] - [ 0.0002766700000000, 0.0002037300000000, 0.0001561000000000 ] - [ 0.0003625300000000, 0.0004293800000000, -0.0002425100000000 ] - [ 0.0002765400000000, -0.0001693900000000, 0.0002143400000000 ] - [ 0.0000151100000000, -0.0001389700000000, 0.0002706300000000 ] - [ 0.0002167500000000, 0.0000884500000000, 0.0000279800000000 ] - [ 0.0000435300000000, 0.0000563900000000, 0.0001810800000000 ] - [ 0.0001093100000000, -0.0000632200000000, 0.0001056300000000 ] - [ -0.0003806300000000, -0.0000030000000000, -0.0001669500000000 ] - [ 0.0001192300000000, -0.0000266300000000, -0.0001830000000000 ] - [ -0.0001909000000000, 0.0000297700000000, -0.0001371100000000 ] - [ 0.0000463600000000, -0.0000103300000000, -0.0001666200000000 ] - [ 0.0001535700000000, -0.0008054200000000, 0.0005195500000000 ] - [ 0.0003054300000000, -0.0002143300000000, -0.0005044900000000 ] - [ -0.0000959500000000, -0.0002762600000000, -0.0003825700000000 ] - [ 0.0001107400000000, -0.0002991100000000, -0.0004405200000000 ] - [ 0.0002984100000000, -0.0004084400000000, 0.0004925400000000 ] - [ 0.0003728800000000, 0.0003919000000000, -0.0000675700000000 ] - [ 0.0001516300000000, -0.0002318000000000, 0.0004537500000000 ] - [ -0.0000981600000000, -0.0007315700000000, 0.0002450700000000 ] - [ 0.0001402500000000, 0.0002507000000000, 0.0003824100000000 ] - [ -0.0000828600000000, 0.0004139600000000, 0.0004617600000000 ] - [ 0.0002025400000000, 0.0003963500000000, 0.0003578900000000 ] - [ -0.0001644300000000, 0.0001469400000000, 0.0004633000000000 ] - [ 0.0003425400000000, 0.0003284600000000, -0.0013265500000000 ] - [ 0.0002628200000000, 0.0002686400000000, -0.0003571600000000 ] - [ -0.0001048700000000, 0.0003198600000000, -0.0004503900000000 ] - [ 0.0001126900000000, 0.0002897800000000, -0.0003990000000000 ]- atom: 97 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ -0.0044821500000000, -0.0026233900000000, 0.0003670200000000 ] - [ 0.0005748600000000, -0.0004255100000000, 0.0001584900000000 ] - [ -0.0005136500000000, -0.0006864600000000, 0.0001088700000000 ] - [ 0.0003219400000000, -0.0001616900000000, 0.0001619700000000 ] - [ -0.0061460800000000, 0.0027766600000000, 0.0034302200000000 ] - [ 0.0004552100000000, -0.0001466700000000, -0.0000608800000000 ] - [ -0.0003530800000000, -0.0000419500000000, -0.0002656700000000 ] - [ 0.0001796800000000, -0.0003371100000000, -0.0001268800000000 ] - [ -0.0004421700000000, 0.0002398700000000, -0.0001129500000000 ] - [ 0.0002348600000000, 0.0003317600000000, -0.0001867500000000 ] - [ -0.0004572500000000, 0.0004403200000000, -0.0000720000000000 ] - [ 0.0002725300000000, 0.0001652700000000, -0.0002461300000000 ] - [ -0.0004562200000000, 0.0000298500000000, -0.0000533700000000 ] - [ 0.0003805700000000, 0.0002939000000000, 0.0001476900000000 ] - [ -0.0001423300000000, 0.0003613300000000, 0.0001221500000000 ] - [ 0.0002117300000000, 0.0002546100000000, 0.0001363200000000 ] - [ -0.0029168400000000, -0.0003016100000000, -0.0001595600000000 ] - [ -0.0000656100000000, -0.0002476900000000, -0.0003149100000000 ] - [ -0.0010759900000000, -0.0002641900000000, -0.0002745000000000 ] - [ -0.0002674000000000, -0.0002339700000000, -0.0003178100000000 ] - [ 0.0009979600000000, 0.0000611700000000, -0.0001032500000000 ] - [ 0.0009318000000000, -0.0004485600000000, 0.0005300400000000 ] - [ 0.0005698900000000, -0.0004118800000000, 0.0001255500000000 ] - [ 0.0006098500000000, -0.0001019400000000, 0.0003564400000000 ] - [ 0.0011772400000000, 0.0000019900000000, 0.0012013000000000 ] - [ 0.0014403100000000, 0.0002830200000000, 0.0000013400000000 ] - [ 0.0006580000000000, 0.0003163100000000, 0.0004217000000000 ] - [ 0.0006910000000000, 0.0002142600000000, 0.0002746300000000 ] - [ -0.0009454000000000, 0.0002573700000000, -0.0003397200000000 ] - [ -0.0002644500000000, 0.0002400200000000, -0.0003288900000000 ] - [ -0.0015920300000000, 0.0002458500000000, -0.0003543000000000 ] - [ -0.0001446200000000, 0.0002719000000000, -0.0003417200000000 ] - [ -0.0021690400000000, 0.0006626200000000, 0.0003142600000000 ] - [ 0.0003355400000000, -0.0001818200000000, 0.0002791200000000 ] - [ -0.0001811100000000, -0.0000958300000000, 0.0003275900000000 ] - [ 0.0001117500000000, -0.0003946400000000, 0.0002263600000000 ] - [ 0.0004682100000000, -0.0004740800000000, -0.0002868500000000 ] - [ 0.0005029500000000, 0.0002406100000000, 0.0005618100000000 ] - [ 0.0002229300000000, -0.0002592500000000, -0.0002239400000000 ] - [ -0.0000621700000000, -0.0004254700000000, -0.0001451600000000 ] - [ 0.0001780300000000, 0.0003015400000000, -0.0001870400000000 ] - [ -0.0003319000000000, 0.0003877000000000, -0.0001497400000000 ] - [ 0.0002362700000000, 0.0003915900000000, -0.0001598200000000 ] - [ -0.0000451200000000, 0.0001296800000000, -0.0003745600000000 ] - [ -0.0001971700000000, 0.0003843000000000, 0.0001091000000000 ] - [ 0.0001480500000000, 0.0003064200000000, 0.0001547900000000 ] - [ -0.0001432100000000, 0.0003592300000000, 0.0001747300000000 ] - [ 0.0000347100000000, 0.0003555900000000, 0.0001951100000000 ] - [ 0.0006691000000000, -0.0001595200000000, -0.0000955100000000 ] - [ 0.0000708700000000, 0.0001571000000000, 0.0000192100000000 ] - [ 0.0009930000000000, 0.0002676000000000, -0.0000091300000000 ] - [ 0.0000180100000000, 0.0001677500000000, 0.0000080700000000 ] - [ -0.0005563900000000, -0.0000631900000000, 0.0005551300000000 ] - [ -0.0004451100000000, 0.0001433400000000, -0.0001446200000000 ] - [ -0.0002056500000000, 0.0001093100000000, 0.0000212200000000 ] - [ -0.0002467500000000, 0.0001507700000000, -0.0000312700000000 ] - [ -0.0004118500000000, -0.0002557400000000, -0.0005207000000000 ] - [ -0.0005504600000000, -0.0000284700000000, 0.0001593200000000 ] - [ -0.0002342400000000, -0.0000128900000000, -0.0000984600000000 ] - [ -0.0003925500000000, -0.0002385600000000, -0.0000580600000000 ] - [ 0.0009506900000000, -0.0000570200000000, 0.0002465700000000 ] - [ 0.0000140400000000, -0.0001636500000000, 0.0000065300000000 ] - [ 0.0003616600000000, -0.0001461100000000, 0.0000377900000000 ] - [ 0.0001062100000000, -0.0001603400000000, 0.0000145200000000 ] - [ -0.0017116900000000, 0.0000271100000000, -0.0000784900000000 ] - [ -0.0006869000000000, 0.0000684600000000, -0.0002281800000000 ] - [ -0.0001273900000000, 0.0000881400000000, -0.0001452600000000 ] - [ -0.0001772200000000, 0.0000674200000000, -0.0001854100000000 ] - [ 0.0008796400000000, -0.0000685600000000, -0.0000366000000000 ] - [ -0.0000777900000000, 0.0000747400000000, 0.0001332600000000 ] - [ 0.0008036000000000, 0.0000049200000000, 0.0002236000000000 ] - [ -0.0000669300000000, 0.0000866900000000, 0.0001338300000000 ] - [ 0.0005138000000000, -0.0001609400000000, 0.0007109300000000 ] - [ -0.0000229300000000, -0.0000855200000000, 0.0001411000000000 ] - [ 0.0002977600000000, -0.0000845000000000, 0.0002037300000000 ] - [ 0.0000032500000000, -0.0000701900000000, 0.0001465600000000 ] - [ -0.0001000900000000, -0.0001255800000000, -0.0000712500000000 ] - [ -0.0002541900000000, -0.0000412300000000, -0.0001478400000000 ] - [ -0.0001022000000000, -0.0000739300000000, -0.0001234200000000 ] - [ -0.0002343100000000, -0.0001519000000000, -0.0001236200000000 ] - [ -0.0005125400000000, -0.0012155700000000, 0.0022862700000000 ] - [ -0.0001821000000000, 0.0002403200000000, -0.0003615600000000 ] - [ 0.0001694000000000, 0.0001524300000000, -0.0002679100000000 ] - [ -0.0000653100000000, 0.0001748300000000, -0.0003322200000000 ] - [ -0.0005384300000000, 0.0021666800000000, -0.0006514500000000 ] - [ -0.0002737200000000, 0.0000856200000000, 0.0002988300000000 ] - [ 0.0001136200000000, -0.0004593000000000, 0.0000100700000000 ] - [ -0.0001379400000000, 0.0002292700000000, 0.0003193700000000 ] - [ 0.0001315100000000, -0.0001134100000000, 0.0003879100000000 ] - [ -0.0001252000000000, -0.0002143000000000, 0.0003095300000000 ] - [ 0.0001332500000000, -0.0003446300000000, 0.0004473100000000 ] - [ -0.0001620400000000, -0.0001092100000000, 0.0002797500000000 ] - [ 0.0003462300000000, 0.0000434300000000, -0.0009481600000000 ] - [ -0.0001993300000000, -0.0001993700000000, -0.0002690800000000 ] - [ 0.0001387800000000, -0.0001992000000000, -0.0003275800000000 ] - [ -0.0000700600000000, -0.0002048500000000, -0.0002978100000000 ] - [ 0.0166118400000000, -0.0016379800000000, -0.0072684200000000 ] - [ -0.0003076500000000, 0.0000097800000000, -0.0001149000000000 ] - [ 0.0001747200000000, -0.0000081500000000, -0.0001893800000000 ] - [ -0.0001654900000000, 0.0000049600000000, -0.0001295000000000 ] - [ -0.0002606800000000, 0.0006703800000000, 0.0000833500000000 ] - [ -0.0001495500000000, -0.0001569900000000, 0.0001323100000000 ] - [ -0.0002615100000000, -0.0004032900000000, 0.0005323000000000 ] - [ -0.0001771700000000, 0.0001941600000000, 0.0000747000000000 ] - [ 0.0000854100000000, 0.0001147200000000, 0.0000186400000000 ] - [ -0.0001902100000000, -0.0000460800000000, 0.0002667100000000 ] - [ 0.0000565700000000, -0.0000787300000000, 0.0001076800000000 ] - [ -0.0000100800000000, 0.0000385500000000, 0.0001831200000000 ] - [ 0.0002848900000000, -0.0000190300000000, -0.0001243700000000 ] - [ -0.0002145000000000, 0.0000029900000000, -0.0001090100000000 ] - [ 0.0001267000000000, -0.0000666400000000, -0.0001397300000000 ] - [ -0.0001432500000000, -0.0000118200000000, -0.0001255500000000 ] - [ -0.0001642700000000, 0.0001589700000000, -0.0013351700000000 ] - [ -0.0003142300000000, -0.0003860800000000, -0.0003286300000000 ] - [ 0.0000868700000000, -0.0003236000000000, -0.0004535600000000 ] - [ -0.0001194400000000, -0.0003005900000000, -0.0003935800000000 ] - [ -0.0002842700000000, -0.0001913900000000, 0.0003383700000000 ] - [ -0.0003594600000000, -0.0009593000000000, 0.0008340400000000 ] - [ -0.0001378100000000, -0.0003680300000000, 0.0003769100000000 ] - [ 0.0001099600000000, 0.0001248100000000, 0.0005816000000000 ] - [ -0.0001267500000000, 0.0003522100000000, 0.0004485900000000 ] - [ 0.0000940800000000, 0.0002242600000000, 0.0005007100000000 ] - [ -0.0001884800000000, 0.0002066700000000, 0.0004742400000000 ] - [ 0.0001788200000000, 0.0004526000000000, 0.0003726700000000 ] - [ -0.0003517700000000, 0.0002703300000000, 0.0004900800000000 ] - [ -0.0002709800000000, 0.0003326500000000, -0.0004768200000000 ] - [ 0.0001154800000000, 0.0001476000000000, -0.0004398000000000 ] - [ -0.0001218000000000, 0.0003127700000000, -0.0004345900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017685600000000, 0.0034478900000000, 0.0005621800000000 ] - [ 0.0001704400000000, -0.0001543000000000, 0.0001575500000000 ] - [ 0.0004461400000000, -0.0014708900000000, 0.0001463400000000 ] - [ -0.0000488700000000, -0.0003897100000000, 0.0001552900000000 ] - [ -0.0027217900000000, 0.0050519300000000, 0.0021911700000000 ] - [ -0.0001088400000000, -0.0000685600000000, -0.0001500700000000 ] - [ -0.0001969100000000, -0.0012028000000000, 0.0001114700000000 ] - [ -0.0000090100000000, -0.0004442700000000, -0.0001397800000000 ] - [ 0.0002822700000000, -0.0002329300000000, 0.0000984600000000 ] - [ -0.0001132100000000, 0.0001819500000000, -0.0001269200000000 ] - [ -0.0004052700000000, 0.0005614900000000, -0.0007622300000000 ] - [ 0.0000100100000000, 0.0003235200000000, -0.0002067700000000 ] - [ 0.0003125600000000, 0.0009365600000000, 0.0000837400000000 ] - [ -0.0000023600000000, 0.0003948700000000, 0.0001584600000000 ] - [ -0.0000230500000000, -0.0001804900000000, 0.0001754400000000 ] - [ 0.0000422200000000, 0.0001289800000000, 0.0001523400000000 ] - [ 0.0005108600000000, 0.0075071500000000, -0.0065445100000000 ] - [ -0.0005254900000000, -0.0001140500000000, -0.0002982400000000 ] - [ -0.0003789500000000, -0.0012524500000000, -0.0004516900000000 ] - [ -0.0006004400000000, -0.0003448700000000, -0.0003470600000000 ] - [ 0.0000115100000000, 0.0001590700000000, 0.0006957200000000 ] - [ 0.0008198500000000, -0.0000834000000000, 0.0004479500000000 ] - [ 0.0007428300000000, -0.0006028100000000, 0.0001572600000000 ] - [ 0.0003853600000000, -0.0004333100000000, 0.0002819600000000 ] - [ 0.0009459300000000, 0.0012817700000000, 0.0004363500000000 ] - [ 0.0002138300000000, 0.0007970700000000, 0.0004026700000000 ] - [ 0.0003451800000000, -0.0003047900000000, 0.0002104900000000 ] - [ 0.0006951500000000, -0.0000861500000000, 0.0002635500000000 ] - [ -0.0006409000000000, -0.0002874000000000, -0.0008437200000000 ] - [ -0.0005185000000000, 0.0002018100000000, -0.0003268500000000 ] - [ -0.0002737600000000, 0.0000883900000000, 0.0003494100000000 ] - [ -0.0006218400000000, 0.0002642400000000, -0.0003043700000000 ] - [ -0.0011645200000000, 0.0014182600000000, 0.0003377500000000 ] - [ -0.0002361200000000, -0.0002522600000000, 0.0002013400000000 ] - [ -0.0002873700000000, -0.0007494600000000, 0.0002126800000000 ] - [ 0.0000417200000000, -0.0004386600000000, 0.0002136200000000 ] - [ 0.0001609800000000, -0.0001748800000000, -0.0001983300000000 ] - [ -0.0005707000000000, 0.0002090900000000, -0.0006368500000000 ] - [ -0.0000468900000000, -0.0005000400000000, -0.0001857100000000 ] - [ 0.0002102300000000, -0.0006407900000000, -0.0000980300000000 ] - [ 0.0001360600000000, 0.0002892400000000, -0.0001856800000000 ] - [ -0.0001383900000000, 0.0001182500000000, -0.0000994800000000 ] - [ -0.0000448100000000, 0.0003542700000000, -0.0002565800000000 ] - [ 0.0002851300000000, 0.0004253000000000, -0.0003913400000000 ] - [ -0.0001885400000000, 0.0006057000000000, 0.0002274100000000 ] - [ -0.0000073700000000, 0.0004333900000000, 0.0001908500000000 ] - [ -0.0000187900000000, 0.0001589000000000, 0.0002071700000000 ] - [ -0.0000765500000000, 0.0002395500000000, 0.0002130700000000 ] - [ 0.0000967000000000, 0.0007681900000000, -0.0000992800000000 ] - [ 0.0002109900000000, 0.0001610800000000, 0.0000086600000000 ] - [ 0.0001322300000000, 0.0015262900000000, 0.0014895000000000 ] - [ 0.0002326400000000, 0.0001376400000000, 0.0000317500000000 ] - [ -0.0006427400000000, -0.0004648300000000, 0.0004834400000000 ] - [ -0.0001388300000000, -0.0000069000000000, 0.0000399000000000 ] - [ -0.0001771400000000, 0.0003675300000000, -0.0000806300000000 ] - [ -0.0002217600000000, 0.0002489100000000, -0.0000408900000000 ] - [ 0.0003204900000000, -0.0004640900000000, 0.0005912900000000 ] - [ -0.0004073300000000, -0.0002719400000000, 0.0001232100000000 ] - [ -0.0004259200000000, 0.0001753900000000, -0.0001331500000000 ] - [ -0.0001224500000000, -0.0000215600000000, -0.0000350200000000 ] - [ 0.0002720300000000, -0.0003467000000000, 0.0004920300000000 ] - [ 0.0002110400000000, -0.0001819300000000, 0.0000145200000000 ] - [ 0.0002347300000000, 0.0000919400000000, -0.0001357000000000 ] - [ 0.0002362500000000, -0.0001011600000000, 0.0000066300000000 ] - [ 0.0001478900000000, -0.0008869000000000, -0.0003405200000000 ] - [ -0.0001938400000000, -0.0002221400000000, -0.0001728200000000 ] - [ -0.0001388800000000, 0.0004348500000000, -0.0001474100000000 ] - [ -0.0001065100000000, 0.0002292200000000, -0.0001537700000000 ] - [ 0.0000808500000000, 0.0017775600000000, 0.0009368100000000 ] - [ 0.0001156600000000, 0.0000714800000000, 0.0001710800000000 ] - [ -0.0000273000000000, 0.0008815600000000, -0.0003626800000000 ] - [ 0.0001410500000000, 0.0000953700000000, 0.0001452000000000 ] - [ -0.0001754800000000, 0.0001984000000000, -0.0010815400000000 ] - [ 0.0001170200000000, -0.0001035100000000, 0.0001561500000000 ] - [ 0.0001249300000000, 0.0001624600000000, 0.0003835600000000 ] - [ 0.0001383500000000, -0.0000448900000000, 0.0001562800000000 ] - [ -0.0000971600000000, -0.0003612600000000, -0.0001114800000000 ] - [ -0.0001363600000000, -0.0001964500000000, -0.0001617800000000 ] - [ -0.0001562900000000, 0.0001121000000000, -0.0001667700000000 ] - [ -0.0000814700000000, 0.0000197400000000, -0.0001530900000000 ] - [ 0.0014641700000000, 0.0002870900000000, -0.0028708900000000 ] - [ 0.0000073800000000, 0.0000900500000000, -0.0002998900000000 ] - [ -0.0001205400000000, 0.0006003600000000, -0.0002316400000000 ] - [ 0.0000456100000000, 0.0002606100000000, -0.0003146200000000 ] - [ -0.0020254300000000, 0.0017057500000000, -0.0006140200000000 ] - [ 0.0000535400000000, 0.0001374200000000, 0.0003212000000000 ] - [ 0.0001079100000000, 0.0011413300000000, 0.0006014200000000 ] - [ -0.0000542400000000, 0.0002252400000000, 0.0003134200000000 ] - [ -0.0001688400000000, -0.0000961100000000, 0.0003195700000000 ] - [ 0.0000141700000000, -0.0001826900000000, 0.0003147100000000 ] - [ 0.0000188600000000, -0.0000546400000000, 0.0001951100000000 ] - [ -0.0000534300000000, -0.0001536500000000, 0.0002773600000000 ] - [ -0.0002249800000000, -0.0010134700000000, -0.0002744800000000 ] - [ 0.0000457300000000, -0.0002820200000000, -0.0003256700000000 ] - [ 0.0000690200000000, 0.0001677100000000, -0.0002178400000000 ] - [ 0.0000250500000000, -0.0000884500000000, -0.0002872300000000 ] - [ 0.0017301300000000, -0.0234703300000000, 0.0059113500000000 ] - [ -0.0000457700000000, -0.0000884200000000, -0.0001328000000000 ] - [ -0.0000270200000000, 0.0005625900000000, -0.0001804000000000 ] - [ -0.0000417100000000, 0.0001047000000000, -0.0001452000000000 ] - [ -0.0003657600000000, 0.0004574700000000, 0.0002363000000000 ] - [ 0.0002312300000000, 0.0000816700000000, 0.0001609500000000 ] - [ 0.0007060500000000, 0.0004582400000000, -0.0005991800000000 ] - [ -0.0001402600000000, 0.0000822400000000, 0.0000730900000000 ] - [ -0.0000761300000000, -0.0001450200000000, 0.0000918700000000 ] - [ 0.0001509900000000, -0.0000624200000000, 0.0001018300000000 ] - [ 0.0001191300000000, 0.0001413300000000, 0.0001667300000000 ] - [ 0.0000000400000000, 0.0000489400000000, 0.0001602900000000 ] - [ -0.0000590500000000, -0.0003259400000000, -0.0002192300000000 ] - [ -0.0000362600000000, -0.0000857700000000, -0.0001509100000000 ] - [ -0.0000920200000000, 0.0003149700000000, -0.0001022400000000 ] - [ -0.0000526400000000, 0.0000512700000000, -0.0001402700000000 ] - [ -0.0004165900000000, -0.0005626900000000, -0.0008945200000000 ] - [ 0.0000846300000000, -0.0004272800000000, -0.0004279300000000 ] - [ 0.0001332700000000, -0.0000361100000000, -0.0003684200000000 ] - [ -0.0000591300000000, -0.0001936100000000, -0.0004196400000000 ] - [ -0.0001387300000000, -0.0003764900000000, 0.0003975300000000 ] - [ 0.0008864800000000, -0.0001720300000000, 0.0002150000000000 ] - [ 0.0000991500000000, -0.0002136600000000, 0.0004541500000000 ] - [ -0.0001912700000000, 0.0001128300000000, 0.0005433800000000 ] - [ -0.0000729400000000, 0.0002972700000000, 0.0004330200000000 ] - [ 0.0001750200000000, 0.0003647700000000, 0.0004491300000000 ] - [ 0.0001257800000000, 0.0003528000000000, 0.0003612400000000 ] - [ -0.0001227500000000, 0.0003474400000000, 0.0003667600000000 ] - [ 0.0002524300000000, -0.0004740400000000, -0.0004081200000000 ] - [ -0.0000276600000000, 0.0001525200000000, -0.0004259600000000 ] - [ -0.0000734300000000, 0.0005902600000000, -0.0003568900000000 ] - [ 0.0000098100000000, 0.0004131400000000, -0.0003983800000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018253700000000, -0.0041727500000000, -0.0002657400000000 ] - [ -0.0001159300000000, -0.0003679000000000, 0.0001527000000000 ] - [ -0.0003468600000000, 0.0009496800000000, 0.0001644500000000 ] - [ 0.0001263200000000, -0.0001329100000000, 0.0001535700000000 ] - [ 0.0025442700000000, -0.0055045100000000, -0.0023988600000000 ] - [ -0.0000013700000000, -0.0004420400000000, -0.0001483100000000 ] - [ 0.0001234600000000, 0.0006703000000000, -0.0004153600000000 ] - [ -0.0000984800000000, -0.0000928000000000, -0.0001621400000000 ] - [ -0.0003654100000000, 0.0007599500000000, -0.0004074200000000 ] - [ 0.0000158300000000, 0.0003436300000000, -0.0001823100000000 ] - [ 0.0003354400000000, -0.0000476200000000, 0.0004497400000000 ] - [ -0.0001177800000000, 0.0001966700000000, -0.0001094800000000 ] - [ -0.0002226300000000, -0.0004048300000000, 0.0002228800000000 ] - [ 0.0000844800000000, 0.0001353200000000, 0.0001475400000000 ] - [ 0.0001216700000000, 0.0006972000000000, 0.0001304000000000 ] - [ 0.0000338300000000, 0.0003865000000000, 0.0001552100000000 ] - [ -0.0015635300000000, -0.0078218900000000, 0.0056565400000000 ] - [ -0.0005855800000000, -0.0003381600000000, -0.0003541200000000 ] - [ -0.0007134000000000, 0.0007783800000000, -0.0001938000000000 ] - [ -0.0005186700000000, -0.0001488400000000, -0.0003038600000000 ] - [ 0.0011093100000000, -0.0006329500000000, -0.0000363800000000 ] - [ 0.0002710100000000, -0.0003959300000000, 0.0001926400000000 ] - [ 0.0003615600000000, 0.0001319500000000, 0.0004909100000000 ] - [ 0.0007094400000000, -0.0000374300000000, 0.0003619700000000 ] - [ 0.0001633100000000, -0.0007871700000000, 0.0001948200000000 ] - [ 0.0008798600000000, -0.0003199100000000, 0.0002476100000000 ] - [ 0.0007728800000000, 0.0007599100000000, 0.0004289100000000 ] - [ 0.0003923200000000, 0.0005538200000000, 0.0003805000000000 ] - [ -0.0004559100000000, 0.0007635400000000, 0.0001939300000000 ] - [ -0.0005859200000000, 0.0002737000000000, -0.0003149300000000 ] - [ -0.0008160700000000, 0.0003737900000000, -0.0009958000000000 ] - [ -0.0004963100000000, 0.0001975900000000, -0.0003251300000000 ] - [ 0.0011060900000000, -0.0021341600000000, 0.0000735700000000 ] - [ 0.0002043000000000, -0.0004060300000000, 0.0001876100000000 ] - [ 0.0001658400000000, 0.0000794800000000, 0.0002052200000000 ] - [ -0.0001631100000000, -0.0002306800000000, 0.0002025200000000 ] - [ -0.0000430500000000, -0.0004858000000000, -0.0002154200000000 ] - [ 0.0007181000000000, -0.0008654900000000, 0.0002175700000000 ] - [ 0.0001663500000000, -0.0001763300000000, -0.0002263000000000 ] - [ -0.0000931100000000, -0.0000296500000000, -0.0003153100000000 ] - [ -0.0000171200000000, 0.0003812200000000, -0.0002304300000000 ] - [ 0.0002559400000000, 0.0005564600000000, -0.0003136300000000 ] - [ 0.0001634100000000, 0.0003135700000000, -0.0001624100000000 ] - [ -0.0001673800000000, 0.0002340300000000, -0.0000217000000000 ] - [ 0.0001034700000000, 0.0000695600000000, 0.0001745200000000 ] - [ -0.0001145300000000, 0.0002432800000000, 0.0002243300000000 ] - [ -0.0001029500000000, 0.0005089800000000, 0.0002086500000000 ] - [ -0.0000438800000000, 0.0004223200000000, 0.0002032900000000 ] - [ 0.0003344000000000, -0.0004828200000000, 0.0001335400000000 ] - [ 0.0002258800000000, 0.0001251700000000, 0.0000272300000000 ] - [ 0.0002944200000000, -0.0012509700000000, -0.0014692700000000 ] - [ 0.0002344700000000, 0.0001603100000000, 0.0000265600000000 ] - [ 0.0001966100000000, 0.0007479300000000, -0.0005218400000000 ] - [ -0.0002979100000000, 0.0002923600000000, -0.0000628000000000 ] - [ -0.0002641500000000, -0.0000753000000000, 0.0000438500000000 ] - [ -0.0002102900000000, 0.0000409800000000, 0.0000062500000000 ] - [ -0.0007934200000000, 0.0001748000000000, -0.0006112900000000 ] - [ -0.0000181500000000, -0.0000193100000000, -0.0001564400000000 ] - [ -0.0000143500000000, -0.0004623200000000, 0.0000982600000000 ] - [ -0.0003095700000000, -0.0002689100000000, 0.0000001000000000 ] - [ 0.0001653200000000, 0.0000488700000000, -0.0004464900000000 ] - [ 0.0002282300000000, -0.0001120600000000, 0.0000183800000000 ] - [ 0.0001968900000000, -0.0003808500000000, 0.0001731700000000 ] - [ 0.0002028500000000, -0.0001801200000000, 0.0000236300000000 ] - [ -0.0004252300000000, 0.0010310500000000, 0.0000241100000000 ] - [ -0.0000397600000000, 0.0003764400000000, -0.0001414900000000 ] - [ -0.0001138000000000, -0.0002684500000000, -0.0001671500000000 ] - [ -0.0001339500000000, -0.0000662500000000, -0.0001574500000000 ] - [ 0.0001504200000000, -0.0015936200000000, -0.0006164200000000 ] - [ 0.0001315000000000, 0.0000844200000000, 0.0001404400000000 ] - [ 0.0002655000000000, -0.0007209200000000, 0.0006755800000000 ] - [ 0.0001339500000000, 0.0000876300000000, 0.0001521000000000 ] - [ 0.0004256100000000, -0.0003667100000000, 0.0013824100000000 ] - [ 0.0001313500000000, -0.0000620500000000, 0.0001600200000000 ] - [ 0.0001143900000000, -0.0003224900000000, -0.0000726800000000 ] - [ 0.0001112100000000, -0.0001097700000000, 0.0001646300000000 ] - [ -0.0001560400000000, 0.0001963600000000, -0.0001970000000000 ] - [ -0.0001173800000000, 0.0000424900000000, -0.0001503300000000 ] - [ -0.0000928000000000, -0.0002735000000000, -0.0001430300000000 ] - [ -0.0001615500000000, -0.0001811600000000, -0.0001570000000000 ] - [ -0.0014335400000000, 0.0000748100000000, 0.0022685600000000 ] - [ 0.0000497700000000, 0.0002612200000000, -0.0003134700000000 ] - [ 0.0001635200000000, -0.0002450100000000, -0.0003764700000000 ] - [ 0.0000033500000000, 0.0000945200000000, -0.0002942600000000 ] - [ 0.0019491800000000, -0.0013438100000000, 0.0012135200000000 ] - [ -0.0000948800000000, 0.0002121600000000, 0.0002881200000000 ] - [ -0.0001667400000000, -0.0007859900000000, 0.0000053000000000 ] - [ 0.0000177000000000, 0.0001382800000000, 0.0002956300000000 ] - [ 0.0001179200000000, -0.0002611300000000, 0.0002894900000000 ] - [ -0.0000596900000000, -0.0001740100000000, 0.0002948100000000 ] - [ -0.0000743600000000, -0.0002948000000000, 0.0004125500000000 ] - [ 0.0000119800000000, -0.0001980700000000, 0.0003321500000000 ] - [ 0.0002668600000000, 0.0006522700000000, -0.0003223300000000 ] - [ 0.0000084400000000, -0.0000773500000000, -0.0002779500000000 ] - [ -0.0000288500000000, -0.0005224500000000, -0.0003878900000000 ] - [ 0.0000279200000000, -0.0002623500000000, -0.0003175700000000 ] - [ -0.0016481600000000, 0.0235128500000000, -0.0060548100000000 ] - [ -0.0000173700000000, 0.0000861800000000, -0.0001592300000000 ] - [ -0.0000752200000000, -0.0005394100000000, -0.0001080400000000 ] - [ -0.0000516100000000, -0.0000725500000000, -0.0001462500000000 ] - [ 0.0004601300000000, -0.0004410300000000, 0.0000521500000000 ] - [ -0.0001242700000000, -0.0000539900000000, 0.0001266700000000 ] - [ -0.0006426000000000, -0.0004201000000000, 0.0008832000000000 ] - [ 0.0002464200000000, -0.0000548200000000, 0.0002129800000000 ] - [ 0.0001672000000000, 0.0001158800000000, 0.0002008800000000 ] - [ -0.0000556000000000, 0.0000346300000000, 0.0001846000000000 ] - [ -0.0000310300000000, -0.0001593400000000, 0.0001283400000000 ] - [ 0.0001029100000000, -0.0000691400000000, 0.0001286400000000 ] - [ -0.0000314300000000, 0.0003130300000000, -0.0000677100000000 ] - [ -0.0000557200000000, 0.0000565500000000, -0.0001382400000000 ] - [ -0.0000090800000000, -0.0003395000000000, -0.0001847600000000 ] - [ -0.0000439600000000, -0.0000763800000000, -0.0001471400000000 ] - [ 0.0003995600000000, -0.0000417200000000, 0.0000691500000000 ] - [ -0.0001005700000000, -0.0001805500000000, -0.0004503300000000 ] - [ -0.0001481500000000, -0.0005648300000000, -0.0004618600000000 ] - [ 0.0000421600000000, -0.0004024200000000, -0.0004143300000000 ] - [ 0.0001517800000000, -0.0002330700000000, 0.0004376800000000 ] - [ -0.0008726400000000, -0.0004281700000000, 0.0006084200000000 ] - [ -0.0000939700000000, -0.0003406700000000, 0.0003969900000000 ] - [ 0.0002067700000000, -0.0007107100000000, 0.0002899700000000 ] - [ 0.0000853500000000, 0.0002982600000000, 0.0004005500000000 ] - [ -0.0001633000000000, 0.0002110100000000, 0.0003962000000000 ] - [ -0.0001142200000000, 0.0002526100000000, 0.0004680200000000 ] - [ 0.0001381000000000, 0.0002524000000000, 0.0004664500000000 ] - [ -0.0002708600000000, 0.0010771300000000, -0.0004395100000000 ] - [ 0.0000111200000000, 0.0004297900000000, -0.0003884000000000 ] - [ 0.0000578800000000, 0.0000088000000000, -0.0004760900000000 ] - [ -0.0000269700000000, 0.0001947300000000, -0.0004266900000000 ]- atom: 97 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ 0.0000972800000000, 0.0004395200000000, 0.0020207800000000 ] - [ 0.0001142300000000, -0.0002606000000000, 0.0002609400000000 ] - [ -0.0000378300000000, -0.0002371600000000, 0.0007683800000000 ] - [ 0.0000896800000000, -0.0002423300000000, 0.0002393000000000 ] - [ -0.0031542300000000, 0.0020924300000000, 0.0042922900000000 ] - [ -0.0000456700000000, -0.0002816600000000, -0.0000576000000000 ] - [ -0.0000425000000000, -0.0001518400000000, -0.0000555700000000 ] - [ -0.0000204500000000, -0.0002448100000000, -0.0001193100000000 ] - [ -0.0003759200000000, 0.0005124300000000, -0.0004312200000000 ] - [ 0.0000335100000000, 0.0002973300000000, -0.0001996300000000 ] - [ -0.0003604600000000, -0.0001863200000000, -0.0007377600000000 ] - [ 0.0000384900000000, 0.0002174700000000, -0.0002265800000000 ] - [ -0.0001356000000000, 0.0002483300000000, -0.0011353600000000 ] - [ 0.0000943200000000, 0.0002517100000000, 0.0000131100000000 ] - [ -0.0000277500000000, 0.0003525400000000, -0.0000210200000000 ] - [ 0.0000758900000000, 0.0002835300000000, 0.0001028500000000 ] - [ -0.0021170600000000, -0.0068067600000000, 0.0088526300000000 ] - [ -0.0005034400000000, -0.0002349400000000, -0.0002945100000000 ] - [ -0.0005715100000000, -0.0004968500000000, -0.0001921900000000 ] - [ -0.0005261800000000, -0.0002295500000000, -0.0003100900000000 ] - [ 0.0013102300000000, 0.0001013000000000, 0.0000260700000000 ] - [ 0.0001987100000000, -0.0001464300000000, 0.0002050600000000 ] - [ 0.0005807400000000, -0.0003745600000000, 0.0001336200000000 ] - [ 0.0005137000000000, -0.0002531300000000, 0.0002918600000000 ] - [ -0.0002454700000000, 0.0002492800000000, 0.0005656800000000 ] - [ 0.0012490000000000, 0.0002298000000000, 0.0004345600000000 ] - [ 0.0004870100000000, 0.0002681100000000, 0.0003664600000000 ] - [ 0.0006342900000000, 0.0002485700000000, 0.0003349800000000 ] - [ -0.0006347400000000, -0.0001194400000000, -0.0007136100000000 ] - [ -0.0004855200000000, 0.0002216300000000, -0.0003390800000000 ] - [ -0.0009455300000000, 0.0008743600000000, -0.0008861800000000 ] - [ -0.0004577300000000, 0.0002721800000000, -0.0003537500000000 ] - [ -0.0003050100000000, -0.0001509000000000, 0.0007644300000000 ] - [ -0.0000156800000000, -0.0002910300000000, 0.0002947100000000 ] - [ -0.0000818200000000, -0.0002647500000000, 0.0004068300000000 ] - [ -0.0000186300000000, -0.0003481000000000, 0.0002770100000000 ] - [ 0.0002318400000000, -0.0003688400000000, -0.0001524300000000 ] - [ -0.0005375200000000, -0.0006051800000000, 0.0001282100000000 ] - [ 0.0000879100000000, -0.0003151300000000, -0.0001907000000000 ] - [ 0.0000176100000000, -0.0003016100000000, -0.0001572400000000 ] - [ 0.0000331700000000, 0.0003443500000000, -0.0002329600000000 ] - [ 0.0002142400000000, 0.0004871900000000, -0.0003439800000000 ] - [ 0.0000437400000000, 0.0003162800000000, -0.0002482600000000 ] - [ 0.0001739300000000, 0.0001332800000000, -0.0004098000000000 ] - [ -0.0000811000000000, 0.0003348700000000, -0.0002449000000000 ] - [ 0.0000014500000000, 0.0003290200000000, 0.0000941100000000 ] - [ -0.0000507200000000, 0.0003600000000000, 0.0001352600000000 ] - [ -0.0000528100000000, 0.0003523100000000, 0.0001755100000000 ] - [ 0.0005224300000000, -0.0007120600000000, -0.0001969000000000 ] - [ 0.0001943600000000, 0.0001358800000000, 0.0000073800000000 ] - [ 0.0003440400000000, 0.0012051100000000, 0.0004453700000000 ] - [ 0.0001875400000000, 0.0001509400000000, 0.0000010700000000 ] - [ -0.0005982200000000, -0.0000438200000000, 0.0006043900000000 ] - [ -0.0001001700000000, 0.0001564000000000, 0.0000701900000000 ] - [ -0.0002186000000000, 0.0001378800000000, 0.0000112300000000 ] - [ -0.0002060800000000, 0.0001366100000000, -0.0000063900000000 ] - [ -0.0000611100000000, -0.0000562300000000, -0.0001750000000000 ] - [ -0.0003467700000000, -0.0000693700000000, -0.0000585200000000 ] - [ -0.0001391300000000, -0.0002197800000000, -0.0000669800000000 ] - [ -0.0002796600000000, -0.0001830600000000, -0.0000334100000000 ] - [ 0.0003666400000000, 0.0001778400000000, 0.0009008100000000 ] - [ 0.0001767300000000, -0.0001371400000000, 0.0000366400000000 ] - [ 0.0002157300000000, -0.0002339900000000, 0.0000637100000000 ] - [ 0.0001905400000000, -0.0001603700000000, 0.0000224300000000 ] - [ -0.0004561500000000, -0.0000950200000000, -0.0007033500000000 ] - [ -0.0001175000000000, 0.0000788500000000, -0.0003283100000000 ] - [ -0.0001091200000000, 0.0001027100000000, -0.0002208900000000 ] - [ -0.0001350400000000, 0.0000739700000000, -0.0001931300000000 ] - [ 0.0002862800000000, 0.0008256600000000, -0.0000939700000000 ] - [ 0.0000783200000000, 0.0000906300000000, 0.0001242300000000 ] - [ 0.0001494200000000, -0.0001442900000000, -0.0000209800000000 ] - [ 0.0000880700000000, 0.0000686900000000, 0.0001325300000000 ] - [ 0.0004002300000000, -0.0003571400000000, 0.0014687100000000 ] - [ 0.0000938100000000, -0.0000767800000000, 0.0001808700000000 ] - [ 0.0001488600000000, 0.0000065800000000, 0.0003466300000000 ] - [ 0.0001024600000000, -0.0000802500000000, 0.0001758100000000 ] - [ 0.0000487700000000, -0.0000448300000000, 0.0001947800000000 ] - [ -0.0001842500000000, -0.0000527100000000, -0.0000119600000000 ] - [ -0.0000752100000000, -0.0000944000000000, -0.0000640100000000 ] - [ -0.0001416200000000, -0.0000945900000000, -0.0001129900000000 ] - [ -0.0024469800000000, -0.0022120100000000, 0.0033006900000000 ] - [ 0.0000340700000000, 0.0001881000000000, -0.0003495500000000 ] - [ 0.0000063400000000, 0.0002447500000000, -0.0003187200000000 ] - [ 0.0000152900000000, 0.0001825000000000, -0.0003154300000000 ] - [ 0.0009079600000000, -0.0006827700000000, -0.0004366000000000 ] - [ -0.0001246800000000, 0.0001323300000000, 0.0002264000000000 ] - [ 0.0000426200000000, 0.0001472000000000, 0.0001709500000000 ] - [ -0.0000504400000000, 0.0001762200000000, 0.0002754800000000 ] - [ 0.0000214100000000, -0.0001370700000000, 0.0005773600000000 ] - [ -0.0000345900000000, -0.0001777100000000, 0.0003479200000000 ] - [ -0.0000132000000000, -0.0003859600000000, 0.0006383600000000 ] - [ -0.0000056300000000, -0.0002100900000000, 0.0003658400000000 ] - [ 0.0009298800000000, -0.0000147100000000, 0.0012131400000000 ] - [ -0.0000611500000000, -0.0001620800000000, -0.0002579500000000 ] - [ 0.0000898500000000, -0.0002321900000000, -0.0002547200000000 ] - [ -0.0000038400000000, -0.0001913400000000, -0.0002925500000000 ] - [ 0.0070984600000000, 0.0058073200000000, -0.0219621300000000 ] - [ -0.0000835800000000, 0.0000223700000000, -0.0001800300000000 ] - [ -0.0000099400000000, -0.0000242700000000, -0.0002703400000000 ] - [ -0.0000693600000000, 0.0000104600000000, -0.0001558000000000 ] - [ -0.0003380900000000, 0.0007630700000000, -0.0000784000000000 ] - [ 0.0001206300000000, 0.0000824300000000, 0.0000801400000000 ] - [ 0.0001126100000000, -0.0000805500000000, -0.0000789300000000 ] - [ 0.0000620700000000, -0.0000042700000000, 0.0000796600000000 ] - [ 0.0001768900000000, -0.0000636500000000, 0.0002482700000000 ] - [ -0.0000648200000000, -0.0000544000000000, 0.0002340100000000 ] - [ 0.0000879500000000, 0.0000110500000000, 0.0001996100000000 ] - [ 0.0000131800000000, 0.0000049200000000, 0.0001791100000000 ] - [ -0.0000737900000000, 0.0000629900000000, 0.0002646800000000 ] - [ -0.0000904600000000, -0.0000048200000000, -0.0001018400000000 ] - [ -0.0000439000000000, -0.0000528300000000, -0.0000173500000000 ] - [ -0.0000740400000000, -0.0000152000000000, -0.0001186700000000 ] - [ 0.0006535400000000, -0.0006893800000000, 0.0001546100000000 ] - [ -0.0001742300000000, -0.0003186700000000, -0.0004508500000000 ] - [ 0.0000546600000000, -0.0002582200000000, -0.0004254900000000 ] - [ -0.0000465000000000, -0.0002841400000000, -0.0004092100000000 ] - [ 0.0000670000000000, -0.0003283800000000, 0.0003245000000000 ] - [ -0.0006585700000000, -0.0005537100000000, 0.0000141900000000 ] - [ 0.0000152700000000, -0.0003082800000000, 0.0003814200000000 ] - [ -0.0000377100000000, -0.0002487400000000, 0.0003584500000000 ] - [ -0.0000375100000000, 0.0003290700000000, 0.0004744400000000 ] - [ 0.0000546300000000, 0.0003452500000000, 0.0005771700000000 ] - [ -0.0001079600000000, 0.0001946600000000, 0.0004964300000000 ] - [ 0.0001166000000000, 0.0001823900000000, 0.0005823900000000 ] - [ -0.0009367400000000, 0.0005372500000000, 0.0002743700000000 ] - [ 0.0000541900000000, 0.0003176000000000, -0.0003920200000000 ] - [ -0.0000631400000000, 0.0002662900000000, -0.0003919700000000 ] - [ 0.0000000900000000, 0.0002894100000000, -0.0004119000000000 ]- atom: 97 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ -0.0000036500000000, -0.0009591200000000, -0.0017135900000000 ] - [ -0.0000242500000000, -0.0002604200000000, 0.0000407200000000 ] - [ 0.0001284300000000, -0.0002846400000000, -0.0004685500000000 ] - [ -0.0000002000000000, -0.0002793200000000, 0.0000612400000000 ] - [ 0.0029437100000000, -0.0025161500000000, -0.0045133000000000 ] - [ -0.0000437400000000, -0.0002391200000000, -0.0002412700000000 ] - [ -0.0000480800000000, -0.0003723800000000, -0.0002418300000000 ] - [ -0.0000687500000000, -0.0002771500000000, -0.0001794600000000 ] - [ 0.0002890000000000, 0.0000062000000000, 0.0001324600000000 ] - [ -0.0001234000000000, 0.0002236900000000, -0.0000996900000000 ] - [ 0.0002726300000000, 0.0007111500000000, 0.0004355200000000 ] - [ -0.0001299600000000, 0.0003050900000000, -0.0000734200000000 ] - [ 0.0002283300000000, 0.0002742800000000, 0.0014375700000000 ] - [ -0.0000050600000000, 0.0002705600000000, 0.0002878500000000 ] - [ 0.0001181800000000, 0.0001678200000000, 0.0003213000000000 ] - [ 0.0000132700000000, 0.0002368600000000, 0.0001973600000000 ] - [ 0.0010674700000000, 0.0066290500000000, -0.0097698100000000 ] - [ -0.0006073000000000, -0.0002337700000000, -0.0003476400000000 ] - [ -0.0005375200000000, 0.0000243700000000, -0.0004514500000000 ] - [ -0.0005839700000000, -0.0002422000000000, -0.0003314100000000 ] - [ -0.0001970900000000, -0.0005693700000000, 0.0006189500000000 ] - [ 0.0009117200000000, -0.0003227200000000, 0.0004397300000000 ] - [ 0.0005296200000000, -0.0000962500000000, 0.0005099000000000 ] - [ 0.0005954000000000, -0.0002170100000000, 0.0003519800000000 ] - [ 0.0013570500000000, 0.0002239500000000, 0.0000742200000000 ] - [ -0.0001421300000000, 0.0002412200000000, 0.0002078100000000 ] - [ 0.0006223000000000, 0.0001982400000000, 0.0002770400000000 ] - [ 0.0004756200000000, 0.0002198600000000, 0.0003083600000000 ] - [ -0.0004754400000000, 0.0005869100000000, 0.0000730300000000 ] - [ -0.0006240200000000, 0.0002476300000000, -0.0003027300000000 ] - [ -0.0001665300000000, -0.0004037400000000, 0.0002478600000000 ] - [ -0.0006531900000000, 0.0001974900000000, -0.0002900400000000 ] - [ 0.0001830500000000, -0.0005098000000000, -0.0003485100000000 ] - [ -0.0001039000000000, -0.0003744700000000, 0.0001203600000000 ] - [ -0.0000377800000000, -0.0004017400000000, 0.0000075000000000 ] - [ -0.0000997200000000, -0.0003171000000000, 0.0001389000000000 ] - [ -0.0001129900000000, -0.0002955300000000, -0.0002611300000000 ] - [ 0.0006638700000000, -0.0000542300000000, -0.0005359300000000 ] - [ 0.0000308000000000, -0.0003505900000000, -0.0002231200000000 ] - [ 0.0001024700000000, -0.0003655400000000, -0.0002557000000000 ] - [ 0.0000855400000000, 0.0003207400000000, -0.0001813500000000 ] - [ -0.0000967300000000, 0.0001766500000000, -0.0000689400000000 ] - [ 0.0000756600000000, 0.0003470100000000, -0.0001690500000000 ] - [ -0.0000545600000000, 0.0005331600000000, -0.0000044000000000 ] - [ -0.0000394900000000, 0.0003318900000000, 0.0006608700000000 ] - [ -0.0001198700000000, 0.0003351300000000, 0.0003218400000000 ] - [ -0.0000686600000000, 0.0003055600000000, 0.0002799700000000 ] - [ -0.0000657500000000, 0.0003143300000000, 0.0002410700000000 ] - [ -0.0001026100000000, 0.0010080100000000, 0.0002350600000000 ] - [ 0.0002281800000000, 0.0001519100000000, 0.0000283200000000 ] - [ 0.0000780900000000, -0.0009242300000000, -0.0004097700000000 ] - [ 0.0002375400000000, 0.0001374200000000, 0.0000326900000000 ] - [ 0.0001763200000000, 0.0003306500000000, -0.0006390300000000 ] - [ -0.0003225600000000, 0.0001313100000000, -0.0001046200000000 ] - [ -0.0002029600000000, 0.0001502700000000, -0.0000457100000000 ] - [ -0.0002168100000000, 0.0001516100000000, -0.0000276700000000 ] - [ -0.0003619800000000, -0.0002333100000000, 0.0001436700000000 ] - [ -0.0000770300000000, -0.0002189500000000, 0.0000257100000000 ] - [ -0.0002838600000000, -0.0000676600000000, 0.0000335900000000 ] - [ -0.0001429000000000, -0.0001046000000000, 0.0000001100000000 ] - [ 0.0000561200000000, -0.0004641800000000, -0.0008626200000000 ] - [ 0.0002448700000000, -0.0001507400000000, -0.0000015900000000 ] - [ 0.0002071700000000, -0.0000533300000000, -0.0000292600000000 ] - [ 0.0002313400000000, -0.0001273600000000, 0.0000128000000000 ] - [ 0.0002299000000000, 0.0002543600000000, 0.0003903500000000 ] - [ -0.0001181900000000, 0.0000825300000000, 0.0000180400000000 ] - [ -0.0001248000000000, 0.0000603900000000, -0.0000897500000000 ] - [ -0.0000996000000000, 0.0000887200000000, -0.0001173300000000 ] - [ -0.0000509300000000, -0.0006644600000000, 0.0004044400000000 ] - [ 0.0001557800000000, 0.0000711300000000, 0.0001875700000000 ] - [ 0.0000843400000000, 0.0003100000000000, 0.0003297700000000 ] - [ 0.0001456600000000, 0.0000930500000000, 0.0001790600000000 ] - [ -0.0001675300000000, 0.0001957200000000, -0.0011619800000000 ] - [ 0.0001403400000000, -0.0000855800000000, 0.0001317900000000 ] - [ 0.0000858700000000, -0.0001685700000000, -0.0000339300000000 ] - [ 0.0001344700000000, -0.0000796600000000, 0.0001365900000000 ] - [ -0.0002859400000000, -0.0001199500000000, -0.0005031600000000 ] - [ -0.0000497800000000, -0.0001099100000000, -0.0002984400000000 ] - [ -0.0001589200000000, -0.0000669700000000, -0.0002465300000000 ] - [ -0.0000924500000000, -0.0000667700000000, -0.0001974200000000 ] - [ 0.0024493700000000, 0.0025293000000000, -0.0038503600000000 ] - [ 0.0000144600000000, 0.0001678100000000, -0.0002572800000000 ] - [ 0.0000423000000000, 0.0001121300000000, -0.0002881000000000 ] - [ 0.0000334100000000, 0.0001735600000000, -0.0002911100000000 ] - [ -0.0009567800000000, 0.0010352000000000, 0.0010490500000000 ] - [ 0.0000761800000000, 0.0002235700000000, 0.0003821100000000 ] - [ -0.0000907600000000, 0.0002139500000000, 0.0004390100000000 ] - [ 0.0000015900000000, 0.0001799700000000, 0.0003329800000000 ] - [ -0.0000707500000000, -0.0002177700000000, 0.0000301500000000 ] - [ -0.0000141000000000, -0.0001781000000000, 0.0002600300000000 ] - [ -0.0000352500000000, 0.0000287400000000, -0.0000292700000000 ] - [ -0.0000429200000000, -0.0001459600000000, 0.0002422500000000 ] - [ -0.0008902100000000, -0.0003421000000000, -0.0018371200000000 ] - [ 0.0001103200000000, -0.0001940100000000, -0.0003484200000000 ] - [ -0.0000409200000000, -0.0001222300000000, -0.0003513400000000 ] - [ 0.0000521800000000, -0.0001642200000000, -0.0003141100000000 ] - [ -0.0071197300000000, -0.0061461600000000, 0.0217171600000000 ] - [ -0.0000247500000000, 0.0000044800000000, -0.0001080200000000 ] - [ -0.0000976600000000, 0.0000526300000000, -0.0000171400000000 ] - [ -0.0000387200000000, 0.0000164300000000, -0.0001319600000000 ] - [ 0.0004436300000000, -0.0007311100000000, 0.0003676300000000 ] - [ -0.0000121100000000, -0.0000553700000000, 0.0002096100000000 ] - [ -0.0000009400000000, 0.0001091000000000, 0.0003643900000000 ] - [ 0.0000448800000000, 0.0000312500000000, 0.0002095600000000 ] - [ -0.0000697800000000, 0.0000366800000000, 0.0000423500000000 ] - [ 0.0001733400000000, 0.0000277000000000, 0.0000554000000000 ] - [ 0.0000172600000000, -0.0000353200000000, 0.0000904300000000 ] - [ 0.0000945500000000, -0.0000316600000000, 0.0001103800000000 ] - [ -0.0000335700000000, -0.0000915200000000, -0.0005530100000000 ] - [ -0.0000156700000000, -0.0000228800000000, -0.0001851900000000 ] - [ -0.0000639700000000, 0.0000268300000000, -0.0002709700000000 ] - [ -0.0000346700000000, -0.0000119600000000, -0.0001696700000000 ] - [ -0.0006620300000000, 0.0000814700000000, -0.0009765100000000 ] - [ 0.0001592900000000, -0.0002861400000000, -0.0003754400000000 ] - [ -0.0000689900000000, -0.0003450300000000, -0.0004013700000000 ] - [ 0.0000314200000000, -0.0003204000000000, -0.0004173200000000 ] - [ -0.0000522900000000, -0.0002770400000000, 0.0005025800000000 ] - [ 0.0006769400000000, -0.0000506600000000, 0.0008163100000000 ] - [ 0.0000003100000000, -0.0002942000000000, 0.0004442700000000 ] - [ 0.0000517500000000, -0.0003529900000000, 0.0004702600000000 ] - [ 0.0000519000000000, 0.0002762100000000, 0.0003530700000000 ] - [ -0.0000393300000000, 0.0002591300000000, 0.0002505000000000 ] - [ 0.0001223200000000, 0.0004095000000000, 0.0003349800000000 ] - [ -0.0001019000000000, 0.0004214100000000, 0.0002457000000000 ] - [ 0.0009287500000000, 0.0000639300000000, -0.0011061700000000 ] - [ -0.0000691800000000, 0.0002840500000000, -0.0004346000000000 ] - [ 0.0000482600000000, 0.0003386700000000, -0.0004340700000000 ] - [ -0.0000150100000000, 0.0003157600000000, -0.0004134500000000 ]- atom: 113 displacement: [ 0.0099999910068971, 0.0000000000000000, 0.0000134112630495 ] forces: - [ -0.0004532200000000, -0.0004174700000000, -0.0006069300000000 ] - [ -0.0004428300000000, -0.0000215600000000, 0.0007464100000000 ] - [ 0.0000133900000000, -0.0002486200000000, 0.0000978100000000 ] - [ 0.0000004700000000, -0.0003643700000000, 0.0002038400000000 ] - [ -0.0004677600000000, 0.0004923500000000, -0.0004575700000000 ] - [ -0.0006444700000000, -0.0009197300000000, 0.0002310700000000 ] - [ -0.0004378300000000, -0.0007422300000000, -0.0003023400000000 ] - [ -0.0002790000000000, 0.0002279900000000, -0.0000904800000000 ] - [ -0.0000663700000000, 0.0002930100000000, -0.0000871100000000 ] - [ -0.0000793200000000, 0.0001674400000000, -0.0002263700000000 ] - [ -0.0003061200000000, 0.0001343000000000, 0.0003124000000000 ] - [ -0.0003062200000000, 0.0003511700000000, -0.0006175000000000 ] - [ -0.0003290500000000, 0.0006774900000000, 0.0004772300000000 ] - [ -0.0005041400000000, -0.0000889600000000, -0.0003959400000000 ] - [ -0.0001044400000000, -0.0001445800000000, 0.0004349300000000 ] - [ 0.0000155900000000, 0.0007643500000000, -0.0000156300000000 ] - [ -0.0001195700000000, 0.0000411100000000, -0.0005267800000000 ] - [ -0.0009246000000000, -0.0003408400000000, -0.0002643600000000 ] - [ -0.0002300900000000, -0.0004403300000000, -0.0004356500000000 ] - [ -0.0008624200000000, -0.0001180700000000, -0.0003370300000000 ] - [ -0.0005867800000000, -0.0002561300000000, 0.0004417400000000 ] - [ 0.0165062200000000, -0.0039349300000000, 0.0052297500000000 ] - [ 0.0002587800000000, -0.0002643600000000, 0.0003293500000000 ] - [ 0.0008438000000000, -0.0003173000000000, 0.0003099800000000 ] - [ 0.0001762400000000, 0.0003569100000000, 0.0002614100000000 ] - [ 0.0009475600000000, -0.0000295300000000, 0.0005969300000000 ] - [ 0.0002618000000000, 0.0001371500000000, 0.0003279600000000 ] - [ 0.0008437500000000, 0.0003239400000000, 0.0003099400000000 ] - [ -0.0001716100000000, 0.0005100900000000, -0.0003150000000000 ] - [ -0.0008662300000000, 0.0001029900000000, -0.0003173700000000 ] - [ 0.0048961600000000, 0.0043405000000000, -0.0027364200000000 ] - [ -0.0015744700000000, 0.0003782900000000, -0.0003500100000000 ] - [ 0.0010483000000000, -0.0003761100000000, -0.0002608500000000 ] - [ -0.0003843900000000, -0.0003327400000000, 0.0002044900000000 ] - [ 0.0001471400000000, -0.0003737900000000, 0.0002096400000000 ] - [ -0.0002373900000000, -0.0003428900000000, 0.0002059400000000 ] - [ -0.0002375800000000, -0.0003153700000000, -0.0002127100000000 ] - [ 0.0010037500000000, 0.0006348800000000, -0.0004807800000000 ] - [ -0.0002099500000000, -0.0003447400000000, -0.0002108200000000 ] - [ 0.0006324400000000, -0.0003148200000000, -0.0002247200000000 ] - [ -0.0001165500000000, 0.0003277600000000, -0.0002093300000000 ] - [ 0.0002603300000000, 0.0003102200000000, -0.0002113200000000 ] - [ -0.0002342200000000, 0.0003282900000000, -0.0002025100000000 ] - [ 0.0005343300000000, 0.0003639600000000, -0.0002257400000000 ] - [ 0.0009570600000000, 0.0004284200000000, 0.0002376500000000 ] - [ -0.0003631700000000, 0.0003433800000000, 0.0002088000000000 ] - [ 0.0002552500000000, 0.0003388700000000, 0.0002460700000000 ] - [ -0.0002942800000000, 0.0003331700000000, 0.0002104600000000 ] - [ 0.0001189100000000, 0.0001165100000000, 0.0000169600000000 ] - [ 0.0003135300000000, 0.0001728400000000, 0.0000174300000000 ] - [ 0.0000025700000000, 0.0001912400000000, 0.0000877600000000 ] - [ 0.0004306400000000, 0.0000827400000000, 0.0000019300000000 ] - [ 0.0000870800000000, 0.0000086600000000, -0.0000826400000000 ] - [ 0.0011510600000000, 0.0015026800000000, 0.0004147300000000 ] - [ -0.0000198400000000, 0.0002538500000000, -0.0000277800000000 ] - [ -0.0003681200000000, 0.0000044600000000, -0.0000089400000000 ] - [ 0.0000132600000000, -0.0001742500000000, 0.0000273800000000 ] - [ -0.0003913900000000, -0.0002045800000000, -0.0000725300000000 ] - [ -0.0001189600000000, -0.0001448700000000, -0.0000083500000000 ] - [ -0.0002981100000000, -0.0001157900000000, -0.0000248600000000 ] - [ 0.0004858100000000, -0.0010452100000000, -0.0001878900000000 ] - [ 0.0005239100000000, 0.0000017200000000, 0.0000595400000000 ] - [ 0.0001768900000000, 0.0008413500000000, 0.0000204200000000 ] - [ 0.0004263200000000, -0.0002604800000000, -0.0000084400000000 ] - [ 0.0002084800000000, -0.0000248800000000, 0.0000149000000000 ] - [ 0.0004173700000000, 0.0004827400000000, -0.0011480200000000 ] - [ 0.0000264000000000, 0.0001433800000000, -0.0001136600000000 ] - [ -0.0002308900000000, 0.0000380000000000, -0.0001821100000000 ] - [ -0.0000929400000000, -0.0000233800000000, 0.0002171800000000 ] - [ 0.0002805700000000, 0.0001895800000000, 0.0001336000000000 ] - [ 0.0004493600000000, 0.0008756100000000, 0.0008929300000000 ] - [ 0.0003736100000000, -0.0000396400000000, 0.0001057300000000 ] - [ -0.0000248900000000, -0.0001580700000000, 0.0001106000000000 ] - [ 0.0002801800000000, 0.0000052300000000, 0.0002076600000000 ] - [ -0.0000572600000000, 0.0000620400000000, -0.0000143900000000 ] - [ 0.0003646400000000, -0.0001880200000000, 0.0002871800000000 ] - [ 0.0001235900000000, -0.0001525300000000, -0.0002424000000000 ] - [ -0.0001441500000000, 0.0001381300000000, 0.0007178400000000 ] - [ 0.0000057700000000, -0.0000421400000000, -0.0001790700000000 ] - [ -0.0002295600000000, -0.0001018500000000, -0.0001250600000000 ] - [ 0.0018401500000000, -0.0000186100000000, 0.0000329500000000 ] - [ 0.0009623500000000, 0.0003674400000000, -0.0008018700000000 ] - [ 0.0000614000000000, 0.0002772600000000, -0.0002947100000000 ] - [ 0.0000369600000000, 0.0001354800000000, -0.0002945800000000 ] - [ 0.0000200100000000, 0.0000641900000000, 0.0003933500000000 ] - [ 0.0000583000000000, 0.0003405400000000, 0.0001930300000000 ] - [ 0.0000878500000000, 0.0003346600000000, 0.0004795200000000 ] - [ 0.0000319800000000, 0.0000087900000000, 0.0001400600000000 ] - [ 0.0000645800000000, -0.0003417000000000, 0.0002646500000000 ] - [ 0.0000380200000000, 0.0000396500000000, 0.0003473300000000 ] - [ 0.0010854700000000, 0.0000303600000000, -0.0002105700000000 ] - [ 0.0011754500000000, -0.0015931500000000, 0.0013338500000000 ] - [ 0.0000971800000000, -0.0003160100000000, -0.0004273200000000 ] - [ 0.0001311700000000, -0.0000960500000000, -0.0001833900000000 ] - [ 0.0000377500000000, -0.0001257300000000, -0.0003474300000000 ] - [ 0.0000273500000000, -0.0002071100000000, -0.0002636300000000 ] - [ 0.0001042600000000, -0.0003936900000000, 0.0005131100000000 ] - [ 0.0002550100000000, 0.0001071300000000, -0.0003098600000000 ] - [ -0.0001450900000000, 0.0001547500000000, -0.0000821200000000 ] - [ 0.0000602200000000, -0.0000371400000000, -0.0001822200000000 ] - [ 0.0002016400000000, -0.0000772400000000, 0.0001517900000000 ] - [ -0.0000495900000000, 0.0002131400000000, 0.0000986600000000 ] - [ 0.0003479900000000, 0.0001606500000000, 0.0002036900000000 ] - [ 0.0004225300000000, -0.0008653900000000, -0.0005251700000000 ] - [ 0.0001905100000000, -0.0000951000000000, 0.0000996800000000 ] - [ -0.0000333200000000, 0.0001530000000000, 0.0001906200000000 ] - [ 0.0002515500000000, 0.0001046200000000, 0.0000296300000000 ] - [ -0.0001153600000000, -0.0001451000000000, 0.0002531400000000 ] - [ 0.0002946900000000, -0.0002754400000000, -0.0010729200000000 ] - [ 0.0002127400000000, 0.0000057700000000, -0.0000805700000000 ] - [ -0.0001539700000000, 0.0000510500000000, -0.0001995200000000 ] - [ 0.0000621800000000, -0.0000328400000000, -0.0001358200000000 ] - [ -0.0283795600000000, -0.0016510700000000, -0.0026864400000000 ] - [ 0.0004678600000000, -0.0002646000000000, -0.0003917200000000 ] - [ -0.0002686100000000, -0.0002864200000000, -0.0004018100000000 ] - [ 0.0001914900000000, -0.0002708900000000, -0.0004168900000000 ] - [ 0.0002354100000000, -0.0003338500000000, 0.0004178900000000 ] - [ -0.0002976700000000, -0.0002357500000000, 0.0003556200000000 ] - [ 0.0002352900000000, -0.0003186000000000, 0.0004183900000000 ] - [ -0.0002978000000000, -0.0002869900000000, 0.0004218300000000 ] - [ 0.0002233800000000, 0.0003237900000000, 0.0004131500000000 ] - [ -0.0003003300000000, 0.0003438900000000, 0.0004306300000000 ] - [ 0.0004802700000000, 0.0003814000000000, 0.0004109200000000 ] - [ -0.0018315100000000, -0.0006284800000000, 0.0009354700000000 ] - [ -0.0003867900000000, 0.0003176800000000, -0.0004012800000000 ] - [ 0.0002476200000000, 0.0002695600000000, -0.0004159400000000 ] - [ -0.0002168100000000, 0.0003413200000000, -0.0004119400000000 ] - [ 0.0001836200000000, 0.0002771900000000, -0.0004114300000000 ]- atom: 113 displacement: [ -0.0099999910068971, 0.0000000000000000, -0.0000134112630495 ] forces: - [ 0.0005397000000000, -0.0001033500000000, 0.0009169000000000 ] - [ 0.0005341400000000, -0.0004994400000000, -0.0004369500000000 ] - [ 0.0000745000000000, -0.0002710500000000, 0.0002090500000000 ] - [ 0.0000901100000000, -0.0001558300000000, 0.0001029200000000 ] - [ 0.0003750700000000, -0.0010159000000000, 0.0001512900000000 ] - [ 0.0005577600000000, 0.0003958100000000, -0.0005362300000000 ] - [ 0.0003492300000000, 0.0002221300000000, -0.0000032700000000 ] - [ 0.0001908600000000, -0.0007471500000000, -0.0002155800000000 ] - [ -0.0000231800000000, 0.0002286000000000, -0.0002197700000000 ] - [ -0.0000088900000000, 0.0003537500000000, -0.0000808700000000 ] - [ 0.0002154100000000, 0.0003852100000000, -0.0006211300000000 ] - [ 0.0002187400000000, 0.0001681800000000, 0.0003056200000000 ] - [ 0.0004152600000000, -0.0001584200000000, -0.0001698000000000 ] - [ 0.0005938700000000, 0.0006070700000000, 0.0007014600000000 ] - [ 0.0001933300000000, 0.0006675600000000, -0.0001287400000000 ] - [ 0.0000752400000000, -0.0002382800000000, 0.0003215700000000 ] - [ -0.0009877300000000, -0.0005116200000000, -0.0001187600000000 ] - [ -0.0001795900000000, -0.0001318300000000, -0.0003804600000000 ] - [ -0.0008762000000000, -0.0000320500000000, -0.0002096300000000 ] - [ -0.0002423200000000, -0.0003522000000000, -0.0003084400000000 ] - [ 0.0016943500000000, -0.0002153000000000, 0.0002025000000000 ] - [ -0.0147774600000000, 0.0032439600000000, -0.0043317800000000 ] - [ 0.0008459500000000, -0.0002064900000000, 0.0003154600000000 ] - [ 0.0002634600000000, -0.0001526000000000, 0.0003354300000000 ] - [ 0.0009273900000000, 0.0001134700000000, 0.0003832400000000 ] - [ 0.0001620900000000, 0.0005006200000000, 0.0000466500000000 ] - [ 0.0008432100000000, 0.0003354100000000, 0.0003167200000000 ] - [ 0.0002634700000000, 0.0001475000000000, 0.0003342100000000 ] - [ -0.0009350300000000, -0.0000361000000000, -0.0003289800000000 ] - [ -0.0002385500000000, 0.0003683000000000, -0.0003272900000000 ] - [ -0.0061501900000000, -0.0040616000000000, 0.0022049300000000 ] - [ 0.0004651700000000, 0.0000933900000000, -0.0002935200000000 ] - [ -0.0011699400000000, -0.0002929300000000, 0.0006806900000000 ] - [ 0.0002651700000000, -0.0003350100000000, 0.0002098800000000 ] - [ -0.0002660200000000, -0.0002922900000000, 0.0002071300000000 ] - [ 0.0001179000000000, -0.0003249300000000, 0.0002107500000000 ] - [ 0.0003576700000000, -0.0003537900000000, -0.0002031900000000 ] - [ -0.0008886300000000, -0.0013077000000000, 0.0000648300000000 ] - [ 0.0003297300000000, -0.0003234700000000, -0.0002050300000000 ] - [ -0.0005127400000000, -0.0003551900000000, -0.0001924900000000 ] - [ 0.0002362900000000, 0.0003400700000000, -0.0002067100000000 ] - [ -0.0001404100000000, 0.0003581000000000, -0.0002055400000000 ] - [ 0.0003540500000000, 0.0003367100000000, -0.0002143000000000 ] - [ -0.0004141500000000, 0.0003029900000000, -0.0001912800000000 ] - [ -0.0010748800000000, 0.0002433500000000, 0.0001881300000000 ] - [ 0.0002430900000000, 0.0003249400000000, 0.0002072900000000 ] - [ -0.0003747200000000, 0.0003282800000000, 0.0001713500000000 ] - [ 0.0001741900000000, 0.0003359500000000, 0.0002055600000000 ] - [ 0.0002947600000000, 0.0001675000000000, 0.0000200300000000 ] - [ 0.0000985700000000, 0.0001112300000000, 0.0000196700000000 ] - [ 0.0004128400000000, 0.0000940200000000, -0.0000501000000000 ] - [ -0.0000169600000000, 0.0002013200000000, 0.0000332100000000 ] - [ -0.0004980400000000, 0.0002764600000000, 0.0000466000000000 ] - [ -0.0015530000000000, -0.0012039300000000, -0.0004465800000000 ] - [ -0.0003918600000000, 0.0000302200000000, -0.0000087000000000 ] - [ -0.0000459000000000, 0.0002791100000000, -0.0000281000000000 ] - [ -0.0004263800000000, -0.0001100800000000, -0.0000658100000000 ] - [ -0.0000238700000000, -0.0000797400000000, 0.0000371800000000 ] - [ -0.0002919200000000, -0.0001394300000000, -0.0000280200000000 ] - [ -0.0001150700000000, -0.0001689100000000, -0.0000113800000000 ] - [ -0.0000714200000000, 0.0007669600000000, 0.0002266700000000 ] - [ -0.0001120800000000, -0.0002852000000000, -0.0000232800000000 ] - [ 0.0002364400000000, -0.0011320600000000, 0.0000145500000000 ] - [ -0.0000131700000000, -0.0000245000000000, 0.0000449300000000 ] - [ -0.0004263800000000, 0.0001874000000000, -0.0003274700000000 ] - [ -0.0006346600000000, -0.0003162800000000, 0.0008285300000000 ] - [ -0.0002445500000000, 0.0000182800000000, -0.0001975500000000 ] - [ 0.0000109600000000, 0.0001235900000000, -0.0001287500000000 ] - [ 0.0003152200000000, 0.0001840000000000, 0.0000939100000000 ] - [ -0.0000618700000000, -0.0000278600000000, 0.0001770300000000 ] - [ -0.0002275100000000, -0.0007164200000000, -0.0005854500000000 ] - [ -0.0001547200000000, 0.0002005600000000, 0.0002039700000000 ] - [ 0.0002462200000000, -0.0000044100000000, 0.0002001000000000 ] - [ -0.0000613600000000, -0.0001675600000000, 0.0001039600000000 ] - [ 0.0002779200000000, -0.0002242200000000, 0.0003266200000000 ] - [ -0.0001422500000000, 0.0000282500000000, 0.0000262400000000 ] - [ -0.0003429500000000, -0.0000106100000000, -0.0000657700000000 ] - [ -0.0000787800000000, -0.0002969700000000, -0.0010247200000000 ] - [ -0.0002237700000000, -0.0001197500000000, -0.0001316500000000 ] - [ 0.0000094000000000, -0.0000603400000000, -0.0001855300000000 ] - [ -0.0018306100000000, 0.0003699600000000, -0.0006488300000000 ] - [ -0.0009182000000000, -0.0000125800000000, 0.0001839700000000 ] - [ -0.0000199000000000, 0.0000742300000000, -0.0003191300000000 ] - [ 0.0000029600000000, 0.0002161500000000, -0.0003192400000000 ] - [ -0.0000595300000000, 0.0002881500000000, 0.0002203000000000 ] - [ -0.0000993000000000, 0.0000124400000000, 0.0004207600000000 ] - [ -0.0001279800000000, 0.0000181600000000, 0.0001335100000000 ] - [ -0.0000729200000000, 0.0003435500000000, 0.0004734200000000 ] - [ -0.0001041500000000, -0.0000110300000000, 0.0003489200000000 ] - [ -0.0000790500000000, -0.0003913500000000, 0.0002664400000000 ] - [ -0.0011278500000000, -0.0003819900000000, 0.0008255400000000 ] - [ -0.0012040100000000, 0.0012257700000000, -0.0007090800000000 ] - [ -0.0000557800000000, -0.0000363000000000, -0.0001856200000000 ] - [ -0.0000900400000000, -0.0002561500000000, -0.0004293400000000 ] - [ 0.0000035700000000, -0.0002266800000000, -0.0002659200000000 ] - [ 0.0000130500000000, -0.0001456000000000, -0.0003495000000000 ] - [ -0.0002269600000000, 0.0004255700000000, -0.0008071500000000 ] - [ -0.0003806600000000, -0.0000766500000000, 0.0000190000000000 ] - [ 0.0000209400000000, -0.0001256800000000, -0.0002074000000000 ] - [ -0.0001859700000000, 0.0000665400000000, -0.0001073000000000 ] - [ -0.0000750400000000, 0.0001075900000000, 0.0001377100000000 ] - [ 0.0001721800000000, -0.0001844400000000, 0.0001910900000000 ] - [ -0.0002220700000000, -0.0001317000000000, 0.0000851600000000 ] - [ -0.0003000400000000, 0.0008935100000000, 0.0008109000000000 ] - [ -0.0000636100000000, 0.0000647100000000, 0.0001900800000000 ] - [ 0.0001575000000000, -0.0001823500000000, 0.0000987400000000 ] - [ -0.0001272000000000, -0.0001321700000000, 0.0002603700000000 ] - [ 0.0002390100000000, 0.0001151700000000, 0.0000372400000000 ] - [ -0.0004178700000000, 0.0002472400000000, 0.0007861900000000 ] - [ -0.0003365700000000, -0.0000358200000000, -0.0002067200000000 ] - [ 0.0000298900000000, -0.0000816600000000, -0.0000899200000000 ] - [ -0.0001879500000000, 0.0000017000000000, -0.0001536000000000 ] - [ 0.0278701600000000, 0.0014525200000000, 0.0014776000000000 ] - [ -0.0004878900000000, -0.0003329200000000, -0.0004371500000000 ] - [ 0.0002486000000000, -0.0003113400000000, -0.0004291400000000 ] - [ -0.0002117100000000, -0.0003282700000000, -0.0004137200000000 ] - [ -0.0002141100000000, -0.0002643600000000, 0.0004112000000000 ] - [ 0.0003182500000000, -0.0003613400000000, 0.0004779500000000 ] - [ -0.0002139800000000, -0.0002783500000000, 0.0004090800000000 ] - [ 0.0003183100000000, -0.0003071800000000, 0.0004096700000000 ] - [ -0.0002018800000000, 0.0002755200000000, 0.0004170600000000 ] - [ 0.0003209300000000, 0.0002505400000000, 0.0003998900000000 ] - [ -0.0004594400000000, 0.0002155100000000, 0.0004217100000000 ] - [ 0.0018475400000000, 0.0012393100000000, -0.0001141700000000 ] - [ 0.0003655100000000, 0.0002788200000000, -0.0004289300000000 ] - [ -0.0002675000000000, 0.0003284700000000, -0.0004131900000000 ] - [ 0.0001957900000000, 0.0002554400000000, -0.0004186300000000 ] - [ -0.0002040700000000, 0.0003218600000000, -0.0004180000000000 ]- atom: 113 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001787400000000, 0.0003444300000000, -0.0000643100000000 ] - [ 0.0000781600000000, 0.0002537200000000, 0.0000004400000000 ] - [ 0.0002093400000000, -0.0006077000000000, 0.0002156100000000 ] - [ -0.0000990200000000, -0.0005589800000000, 0.0002621400000000 ] - [ 0.0006340900000000, -0.0000165200000000, 0.0000499400000000 ] - [ -0.0007096200000000, -0.0001959000000000, 0.0001028500000000 ] - [ -0.0004804500000000, -0.0007396400000000, -0.0002955700000000 ] - [ 0.0001813600000000, -0.0005811900000000, -0.0002089000000000 ] - [ 0.0000447000000000, 0.0000101500000000, -0.0001838900000000 ] - [ -0.0001081000000000, 0.0000433400000000, -0.0001916900000000 ] - [ -0.0001339900000000, 0.0005844300000000, 0.0000852100000000 ] - [ 0.0000084200000000, 0.0005184400000000, -0.0000557300000000 ] - [ 0.0004144000000000, 0.0006414800000000, -0.0001941300000000 ] - [ -0.0003371800000000, 0.0004441000000000, -0.0002766600000000 ] - [ -0.0001615800000000, -0.0001770200000000, 0.0003849300000000 ] - [ 0.0001892600000000, 0.0000308300000000, 0.0002240300000000 ] - [ -0.0002989000000000, -0.0002111400000000, -0.0000986000000000 ] - [ -0.0006733000000000, -0.0001937600000000, -0.0002997900000000 ] - [ -0.0005719700000000, -0.0004619300000000, -0.0003868900000000 ] - [ -0.0005271900000000, -0.0002822800000000, -0.0003178300000000 ] - [ 0.0002932900000000, 0.0001118100000000, 0.0002233400000000 ] - [ -0.0040723100000000, 0.0037720000000000, -0.0017552300000000 ] - [ 0.0005854600000000, -0.0004661700000000, 0.0003343300000000 ] - [ 0.0004422700000000, -0.0008448900000000, 0.0002285200000000 ] - [ 0.0006076500000000, 0.0003791600000000, 0.0003449900000000 ] - [ 0.0004076500000000, 0.0004902700000000, 0.0005830000000000 ] - [ 0.0004544200000000, 0.0000728700000000, 0.0003338600000000 ] - [ 0.0006466100000000, -0.0000366500000000, 0.0003525300000000 ] - [ -0.0003496500000000, -0.0005790100000000, -0.0004691800000000 ] - [ -0.0006675200000000, 0.0000857100000000, -0.0003298800000000 ] - [ 0.0035877800000000, 0.0077439100000000, -0.0035152400000000 ] - [ -0.0004725100000000, 0.0003663400000000, -0.0003394600000000 ] - [ -0.0000473300000000, 0.0007838000000000, 0.0012637500000000 ] - [ -0.0000904500000000, -0.0002629200000000, 0.0001998400000000 ] - [ -0.0000336100000000, -0.0006750100000000, 0.0002812700000000 ] - [ -0.0000824800000000, -0.0003974100000000, 0.0002119000000000 ] - [ 0.0000339000000000, -0.0002956300000000, -0.0002041800000000 ] - [ 0.0009584500000000, 0.0055666700000000, -0.0019431700000000 ] - [ 0.0000230800000000, -0.0003742700000000, -0.0002213100000000 ] - [ 0.0002012700000000, -0.0010354900000000, -0.0004239800000000 ] - [ 0.0000416500000000, 0.0002825900000000, -0.0002115400000000 ] - [ 0.0000725600000000, 0.0001175600000000, -0.0002493300000000 ] - [ 0.0000115700000000, 0.0003940100000000, -0.0001861000000000 ] - [ 0.0001016500000000, 0.0006396500000000, 0.0000997200000000 ] - [ -0.0000043900000000, 0.0004199100000000, -0.0007588500000000 ] - [ -0.0000934000000000, 0.0003939700000000, 0.0001931900000000 ] - [ -0.0000532600000000, -0.0001482500000000, 0.0003758000000000 ] - [ -0.0000947300000000, 0.0002730200000000, 0.0002186500000000 ] - [ 0.0001363200000000, 0.0002683600000000, -0.0000032300000000 ] - [ 0.0002588900000000, 0.0001856500000000, 0.0000034600000000 ] - [ 0.0002896600000000, 0.0000359100000000, 0.0000527900000000 ] - [ 0.0002190700000000, 0.0001027200000000, 0.0000104200000000 ] - [ -0.0003090700000000, -0.0000018800000000, -0.0000106500000000 ] - [ 0.0015313600000000, 0.0003480400000000, 0.0004503200000000 ] - [ -0.0001047900000000, 0.0002786200000000, -0.0000167600000000 ] - [ -0.0003446700000000, 0.0003819600000000, -0.0000207500000000 ] - [ -0.0001599700000000, -0.0002334700000000, -0.0000223900000000 ] - [ -0.0002889400000000, -0.0003350200000000, -0.0000636800000000 ] - [ -0.0002468100000000, -0.0000604100000000, -0.0000290900000000 ] - [ -0.0002063400000000, -0.0000071200000000, -0.0000301700000000 ] - [ -0.0009335200000000, 0.0006431700000000, 0.0003697400000000 ] - [ 0.0003794700000000, -0.0001319900000000, 0.0000410800000000 ] - [ 0.0004580500000000, 0.0005015600000000, 0.0000167300000000 ] - [ 0.0001765400000000, -0.0001073900000000, 0.0000195800000000 ] - [ -0.0001482900000000, -0.0000723100000000, -0.0001585600000000 ] - [ 0.0004521800000000, -0.0002272300000000, -0.0006143900000000 ] - [ -0.0000812400000000, 0.0002172100000000, -0.0001244900000000 ] - [ -0.0001670200000000, 0.0002785100000000, -0.0001311000000000 ] - [ -0.0003000800000000, 0.0003931200000000, 0.0000253900000000 ] - [ 0.0002147400000000, 0.0001530600000000, 0.0001497600000000 ] - [ 0.0009515400000000, 0.0005813000000000, 0.0008377300000000 ] - [ 0.0000800200000000, 0.0000407500000000, 0.0001802400000000 ] - [ -0.0000386400000000, 0.0000061600000000, 0.0002586100000000 ] - [ 0.0001957900000000, -0.0000423800000000, 0.0001938000000000 ] - [ 0.0002354900000000, -0.0000181600000000, -0.0000576000000000 ] - [ 0.0000957100000000, -0.0000818100000000, 0.0001198100000000 ] - [ -0.0001080300000000, -0.0002652700000000, -0.0001794500000000 ] - [ -0.0000566900000000, -0.0005212200000000, -0.0002293600000000 ] - [ -0.0001019700000000, 0.0000580500000000, -0.0001604000000000 ] - [ -0.0001410300000000, 0.0001114600000000, -0.0001465400000000 ] - [ 0.0002620000000000, -0.0004792100000000, -0.0000494200000000 ] - [ -0.0001371600000000, -0.0002024300000000, -0.0000783800000000 ] - [ -0.0000369400000000, 0.0004471900000000, -0.0003222200000000 ] - [ 0.0000536600000000, 0.0003655600000000, -0.0003035500000000 ] - [ -0.0001310900000000, 0.0002009300000000, 0.0002386900000000 ] - [ 0.0000777600000000, 0.0002303000000000, 0.0002248700000000 ] - [ 0.0001076400000000, 0.0002402300000000, 0.0004271600000000 ] - [ -0.0000861600000000, 0.0001999000000000, 0.0003668000000000 ] - [ -0.0001983600000000, 0.0000142000000000, 0.0003928300000000 ] - [ 0.0000691000000000, -0.0000221100000000, 0.0003641000000000 ] - [ 0.0011428500000000, -0.0001124900000000, -0.0001831200000000 ] - [ -0.0002133200000000, -0.0000707900000000, 0.0001893200000000 ] - [ -0.0000345700000000, -0.0003465700000000, -0.0003752900000000 ] - [ 0.0000666100000000, -0.0002962400000000, -0.0002928600000000 ] - [ 0.0000579300000000, -0.0000262200000000, -0.0003147700000000 ] - [ 0.0000075000000000, -0.0000682600000000, -0.0003040300000000 ] - [ -0.0005533900000000, -0.0002539100000000, -0.0005354600000000 ] - [ 0.0000355700000000, -0.0001159400000000, -0.0001642700000000 ] - [ -0.0000271100000000, 0.0002763400000000, -0.0001045400000000 ] - [ -0.0000491100000000, 0.0001190200000000, -0.0001301200000000 ] - [ -0.0000183900000000, 0.0000984000000000, 0.0001542200000000 ] - [ 0.0004833400000000, 0.0004253000000000, 0.0000971700000000 ] - [ 0.0001588600000000, -0.0000638100000000, 0.0001744200000000 ] - [ -0.0006388000000000, 0.0001428400000000, 0.0003985700000000 ] - [ 0.0000007900000000, -0.0000144000000000, 0.0001748800000000 ] - [ 0.0001649200000000, 0.0000533000000000, 0.0001911600000000 ] - [ 0.0001435400000000, 0.0000444000000000, 0.0000415800000000 ] - [ -0.0001004000000000, 0.0000356200000000, 0.0000276500000000 ] - [ -0.0000745100000000, -0.0007856100000000, -0.0003861600000000 ] - [ -0.0000176700000000, -0.0001602600000000, -0.0001628400000000 ] - [ -0.0000698100000000, 0.0002793300000000, -0.0001115200000000 ] - [ -0.0000403400000000, 0.0001017800000000, -0.0001352500000000 ] - [ -0.0015138700000000, -0.0222532900000000, 0.0089934100000000 ] - [ 0.0000282600000000, -0.0003905600000000, -0.0003935400000000 ] - [ 0.0000077300000000, 0.0000684800000000, -0.0004344100000000 ] - [ 0.0000232200000000, -0.0002191800000000, -0.0004212400000000 ] - [ 0.0000250100000000, -0.0003020200000000, 0.0004099700000000 ] - [ -0.0000039500000000, -0.0002271500000000, -0.0000887400000000 ] - [ 0.0000401600000000, -0.0003000200000000, 0.0004164500000000 ] - [ -0.0000576400000000, -0.0002257200000000, 0.0005423400000000 ] - [ 0.0000294500000000, 0.0003326800000000, 0.0004192700000000 ] - [ 0.0000520300000000, 0.0007461000000000, 0.0005764200000000 ] - [ 0.0000874000000000, 0.0002865900000000, 0.0004217500000000 ] - [ -0.0009170700000000, 0.0030401700000000, -0.0024591500000000 ] - [ -0.0000243600000000, 0.0000209100000000, -0.0003094100000000 ] - [ 0.0000246500000000, 0.0002311500000000, -0.0004306000000000 ] - [ -0.0000477900000000, 0.0004752600000000, -0.0004588200000000 ] - [ 0.0000168000000000, 0.0003579100000000, -0.0004125900000000 ]- atom: 113 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002606800000000, -0.0008675500000000, 0.0003718200000000 ] - [ 0.0000218000000000, -0.0007773100000000, 0.0003059800000000 ] - [ -0.0001187300000000, 0.0000825800000000, 0.0000946800000000 ] - [ 0.0001867600000000, 0.0000338400000000, 0.0000484600000000 ] - [ -0.0007222800000000, -0.0005062000000000, -0.0003599500000000 ] - [ 0.0006211300000000, -0.0003252300000000, -0.0004139300000000 ] - [ 0.0003919000000000, 0.0002157400000000, -0.0000131400000000 ] - [ -0.0002680800000000, 0.0000555300000000, -0.0001007200000000 ] - [ -0.0001325100000000, 0.0005137800000000, -0.0001261100000000 ] - [ 0.0000189000000000, 0.0004806200000000, -0.0001180700000000 ] - [ 0.0000433300000000, -0.0000614700000000, -0.0003930300000000 ] - [ -0.0000943600000000, 0.0000045000000000, -0.0002490700000000 ] - [ -0.0003244200000000, -0.0001141700000000, 0.0005021100000000 ] - [ 0.0004266400000000, 0.0000829100000000, 0.0005853300000000 ] - [ 0.0002519000000000, 0.0007011600000000, -0.0000759100000000 ] - [ -0.0001014000000000, 0.0004897600000000, 0.0000863800000000 ] - [ -0.0007968200000000, -0.0002589700000000, -0.0005453500000000 ] - [ -0.0004223400000000, -0.0002810600000000, -0.0003431800000000 ] - [ -0.0005258800000000, -0.0000116500000000, -0.0002586300000000 ] - [ -0.0005659600000000, -0.0001873600000000, -0.0003247500000000 ] - [ 0.0008017600000000, -0.0005845700000000, 0.0004182800000000 ] - [ 0.0052063300000000, -0.0042180300000000, 0.0024139300000000 ] - [ 0.0005138100000000, -0.0000066700000000, 0.0003103200000000 ] - [ 0.0006533900000000, 0.0003707900000000, 0.0004157000000000 ] - [ 0.0004849700000000, 0.0000859900000000, 0.0003055200000000 ] - [ 0.0006885900000000, -0.0000142900000000, 0.0000622300000000 ] - [ 0.0006405900000000, 0.0004003500000000, 0.0003126900000000 ] - [ 0.0004507000000000, 0.0005071200000000, 0.0002917600000000 ] - [ -0.0007461800000000, 0.0010483700000000, -0.0001771400000000 ] - [ -0.0004298800000000, 0.0003864700000000, -0.0003151800000000 ] - [ -0.0048927300000000, -0.0074339900000000, 0.0029914700000000 ] - [ -0.0006199900000000, 0.0001069800000000, -0.0003091600000000 ] - [ -0.0000728200000000, -0.0014463200000000, -0.0008597800000000 ] - [ -0.0000436700000000, -0.0003659400000000, 0.0001967600000000 ] - [ -0.0000856200000000, 0.0000061700000000, 0.0001361800000000 ] - [ -0.0000362800000000, -0.0002697800000000, 0.0002043800000000 ] - [ 0.0000869600000000, -0.0003764600000000, -0.0002143100000000 ] - [ -0.0007974300000000, -0.0059853200000000, 0.0014279400000000 ] - [ 0.0000976600000000, -0.0002885400000000, -0.0001986800000000 ] - [ -0.0000825000000000, 0.0003689200000000, 0.0000093600000000 ] - [ 0.0000789400000000, 0.0003839800000000, -0.0002044600000000 ] - [ 0.0000469200000000, 0.0005487700000000, -0.0001673300000000 ] - [ 0.0001017300000000, 0.0002770600000000, -0.0002196700000000 ] - [ 0.0000176500000000, 0.0000250800000000, -0.0005161500000000 ] - [ -0.0001149400000000, 0.0002593300000000, 0.0011833800000000 ] - [ -0.0000258300000000, 0.0002736000000000, 0.0002226400000000 ] - [ -0.0000652100000000, 0.0008139000000000, 0.0000403300000000 ] - [ -0.0000247800000000, 0.0003942100000000, 0.0001972600000000 ] - [ 0.0002946400000000, 0.0000203900000000, 0.0000382900000000 ] - [ 0.0001727200000000, 0.0001026100000000, 0.0000318700000000 ] - [ 0.0001430900000000, 0.0002530700000000, -0.0000166300000000 ] - [ 0.0002004200000000, 0.0001816400000000, 0.0000125900000000 ] - [ -0.0001222200000000, 0.0002895600000000, -0.0000245100000000 ] - [ -0.0019501900000000, -0.0000592700000000, -0.0004816400000000 ] - [ -0.0003269600000000, 0.0000103000000000, -0.0000181500000000 ] - [ -0.0000840100000000, -0.0000919400000000, -0.0000154500000000 ] - [ -0.0002618000000000, -0.0000562300000000, -0.0000250600000000 ] - [ -0.0001421900000000, 0.0000460700000000, 0.0000290100000000 ] - [ -0.0001842100000000, -0.0002285700000000, -0.0000064300000000 ] - [ -0.0002237900000000, -0.0002810800000000, -0.0000050800000000 ] - [ 0.0013520600000000, -0.0009207700000000, -0.0003291400000000 ] - [ 0.0000521700000000, -0.0001575600000000, -0.0000058600000000 ] - [ -0.0000276400000000, -0.0007879100000000, 0.0000175500000000 ] - [ 0.0002552200000000, -0.0001803700000000, 0.0000166600000000 ] - [ -0.0000783500000000, 0.0002446000000000, -0.0001497800000000 ] - [ -0.0006949200000000, 0.0003857700000000, 0.0003036400000000 ] - [ -0.0001608700000000, -0.0000542500000000, -0.0001878100000000 ] - [ -0.0000745800000000, -0.0001148800000000, -0.0001814900000000 ] - [ 0.0005391300000000, -0.0002297100000000, 0.0002863100000000 ] - [ 0.0000279000000000, 0.0000089200000000, 0.0001624900000000 ] - [ -0.0007136300000000, -0.0004216200000000, -0.0005286200000000 ] - [ 0.0001527400000000, 0.0001156500000000, 0.0001378900000000 ] - [ 0.0002811500000000, -0.0001693400000000, 0.0000543100000000 ] - [ 0.0000467100000000, -0.0001207100000000, 0.0001189400000000 ] - [ 0.0000064700000000, -0.0001435700000000, 0.0003712400000000 ] - [ 0.0001494700000000, -0.0000784200000000, 0.0001916900000000 ] - [ -0.0001367500000000, 0.0001005000000000, -0.0001315000000000 ] - [ -0.0001871000000000, 0.0003567200000000, -0.0000870400000000 ] - [ -0.0001409700000000, -0.0002196600000000, -0.0001522500000000 ] - [ -0.0000984700000000, -0.0002741500000000, -0.0001653700000000 ] - [ -0.0002098700000000, 0.0008345500000000, -0.0005576200000000 ] - [ 0.0001817600000000, 0.0005550700000000, -0.0005272100000000 ] - [ 0.0000843900000000, -0.0000910800000000, -0.0002853500000000 ] - [ -0.0000051200000000, -0.0000092800000000, -0.0003039600000000 ] - [ 0.0000834500000000, 0.0001538800000000, 0.0003682500000000 ] - [ -0.0001246600000000, 0.0001242300000000, 0.0003822400000000 ] - [ -0.0001546200000000, 0.0001154800000000, 0.0001803400000000 ] - [ 0.0000383100000000, 0.0001563000000000, 0.0002418000000000 ] - [ 0.0001500100000000, -0.0003690000000000, 0.0002153300000000 ] - [ -0.0001158300000000, -0.0003335700000000, 0.0002438100000000 ] - [ -0.0011987800000000, -0.0002434300000000, 0.0007932600000000 ] - [ 0.0001594900000000, -0.0002773100000000, 0.0004120200000000 ] - [ 0.0000827200000000, -0.0000093100000000, -0.0002326300000000 ] - [ -0.0000189100000000, -0.0000598900000000, -0.0003147600000000 ] - [ -0.0000095500000000, -0.0003287200000000, -0.0002926400000000 ] - [ 0.0000402600000000, -0.0002867300000000, -0.0003036500000000 ] - [ 0.0004531900000000, 0.0002758900000000, 0.0002445500000000 ] - [ -0.0001492900000000, 0.0001506100000000, -0.0001233200000000 ] - [ -0.0000726400000000, -0.0002508500000000, -0.0001854100000000 ] - [ -0.0000509900000000, -0.0000935700000000, -0.0001593400000000 ] - [ 0.0001185800000000, -0.0000734700000000, 0.0001358000000000 ] - [ -0.0003778600000000, -0.0003983800000000, 0.0001927800000000 ] - [ -0.0000542300000000, 0.0000870100000000, 0.0001189200000000 ] - [ 0.0007394600000000, -0.0001141500000000, -0.0001059300000000 ] - [ 0.0000995400000000, -0.0000108100000000, 0.0001152300000000 ] - [ -0.0000638100000000, -0.0000791900000000, 0.0000987700000000 ] - [ -0.0000462600000000, -0.0000662500000000, 0.0002485400000000 ] - [ 0.0002022900000000, -0.0000595900000000, 0.0002623300000000 ] - [ -0.0000205800000000, 0.0007611700000000, 0.0000925900000000 ] - [ -0.0000816300000000, 0.0001338500000000, -0.0001268800000000 ] - [ -0.0000318400000000, -0.0003049600000000, -0.0001780200000000 ] - [ -0.0000590500000000, -0.0001257000000000, -0.0001550000000000 ] - [ 0.0016125600000000, 0.0215235800000000, -0.0098871300000000 ] - [ -0.0000435500000000, -0.0002071200000000, -0.0004187300000000 ] - [ -0.0000205000000000, -0.0006695200000000, -0.0003972900000000 ] - [ -0.0000367900000000, -0.0003820200000000, -0.0004095300000000 ] - [ -0.0000112800000000, -0.0003000500000000, 0.0004202000000000 ] - [ 0.0000184700000000, -0.0003754200000000, 0.0009147400000000 ] - [ -0.0000234100000000, -0.0003244600000000, 0.0004039900000000 ] - [ 0.0000720800000000, -0.0003738300000000, 0.0002888600000000 ] - [ -0.0000158500000000, 0.0002685000000000, 0.0004119900000000 ] - [ -0.0000374700000000, -0.0001433800000000, 0.0002566100000000 ] - [ -0.0000748800000000, 0.0003152400000000, 0.0004143200000000 ] - [ 0.0009468200000000, -0.0024730400000000, 0.0033345600000000 ] - [ 0.0000115300000000, 0.0005790300000000, -0.0005209300000000 ] - [ -0.0000374600000000, 0.0003678400000000, -0.0004082800000000 ] - [ 0.0000345800000000, 0.0001267600000000, -0.0003696200000000 ] - [ -0.0000304200000000, 0.0002426600000000, -0.0004203600000000 ]- atom: 113 displacement: [ -0.0000311961842021, 0.0000000000000000, 0.0099999513397862 ] forces: - [ -0.0005583100000000, -0.0004366500000000, 0.0000977300000000 ] - [ 0.0005682600000000, -0.0004876800000000, 0.0001897300000000 ] - [ -0.0000291000000000, -0.0001848800000000, 0.0001522000000000 ] - [ 0.0001140400000000, -0.0001848900000000, 0.0001401000000000 ] - [ -0.0003539400000000, -0.0000693400000000, 0.0003008800000000 ] - [ 0.0002556500000000, -0.0001506700000000, 0.0003661700000000 ] - [ -0.0001460900000000, -0.0004416300000000, 0.0001486500000000 ] - [ 0.0000416700000000, -0.0003888400000000, -0.0000011600000000 ] - [ -0.0000167800000000, 0.0002365600000000, -0.0002630400000000 ] - [ -0.0000647700000000, 0.0002482600000000, -0.0002393900000000 ] - [ 0.0001514400000000, 0.0003972100000000, -0.0007272700000000 ] - [ -0.0001519800000000, 0.0002741900000000, -0.0005731000000000 ] - [ 0.0003811300000000, -0.0000530500000000, 0.0001149200000000 ] - [ -0.0002145500000000, 0.0000782000000000, 0.0000284600000000 ] - [ 0.0001546400000000, 0.0004367900000000, 0.0000437900000000 ] - [ -0.0000405200000000, 0.0004223800000000, 0.0000954500000000 ] - [ -0.0006403300000000, 0.0000521400000000, -0.0008884700000000 ] - [ -0.0004905400000000, -0.0002452500000000, -0.0004054100000000 ] - [ -0.0006961700000000, -0.0004204200000000, -0.0006170500000000 ] - [ -0.0005137100000000, -0.0002453200000000, -0.0003941600000000 ] - [ 0.0006170800000000, -0.0003370100000000, 0.0005168500000000 ] - [ 0.0053604800000000, -0.0021212600000000, 0.0039309300000000 ] - [ 0.0005675000000000, -0.0002175600000000, 0.0003817100000000 ] - [ 0.0005072400000000, -0.0001673400000000, 0.0004773300000000 ] - [ 0.0005006500000000, 0.0002207900000000, 0.0001981200000000 ] - [ 0.0006713000000000, 0.0004530600000000, -0.0003780400000000 ] - [ 0.0005150600000000, 0.0002324700000000, 0.0002331300000000 ] - [ 0.0006898200000000, 0.0001512900000000, 0.0001212800000000 ] - [ -0.0005635700000000, 0.0002041900000000, -0.0001350600000000 ] - [ -0.0005586000000000, 0.0002260300000000, -0.0002702000000000 ] - [ -0.0031723900000000, -0.0031315400000000, 0.0034137100000000 ] - [ -0.0006975900000000, 0.0002444600000000, -0.0002214100000000 ] - [ -0.0003722800000000, 0.0002038700000000, 0.0031206500000000 ] - [ -0.0000644800000000, -0.0003437900000000, 0.0002086600000000 ] - [ -0.0000619800000000, -0.0002444600000000, 0.0001978500000000 ] - [ -0.0000593100000000, -0.0003259100000000, 0.0002091600000000 ] - [ 0.0000504200000000, -0.0003360700000000, -0.0001732200000000 ] - [ -0.0002059900000000, -0.0021237000000000, 0.0008515400000000 ] - [ 0.0000550500000000, -0.0003402800000000, -0.0001776000000000 ] - [ 0.0000753500000000, -0.0005745500000000, 0.0001211400000000 ] - [ 0.0000636500000000, 0.0003309900000000, -0.0002304500000000 ] - [ 0.0000545900000000, 0.0003081400000000, -0.0003179700000000 ] - [ 0.0000714500000000, 0.0003271600000000, -0.0002534500000000 ] - [ 0.0000406500000000, 0.0003386600000000, -0.0009263700000000 ] - [ -0.0000862100000000, -0.0004165800000000, -0.0001676900000000 ] - [ -0.0000590100000000, 0.0003147100000000, 0.0002105600000000 ] - [ -0.0000279600000000, 0.0006085600000000, 0.0000836600000000 ] - [ -0.0000554200000000, 0.0003512400000000, 0.0002067700000000 ] - [ 0.0002451500000000, 0.0000996800000000, 0.0000896000000000 ] - [ 0.0001891400000000, 0.0001311000000000, 0.0000564900000000 ] - [ 0.0005416600000000, 0.0002836700000000, 0.0004240400000000 ] - [ 0.0001755500000000, 0.0001647100000000, 0.0001064000000000 ] - [ -0.0002046400000000, 0.0001566800000000, -0.0001138300000000 ] - [ 0.0003746000000000, 0.0006498400000000, -0.0003936400000000 ] - [ -0.0002296100000000, 0.0001158500000000, -0.0000833400000000 ] - [ -0.0001361400000000, 0.0000802100000000, -0.0001311000000000 ] - [ -0.0001813300000000, -0.0001310300000000, 0.0001060600000000 ] - [ -0.0005157800000000, -0.0000842700000000, 0.0003806700000000 ] - [ -0.0001998300000000, -0.0001558100000000, 0.0000226300000000 ] - [ -0.0002260100000000, -0.0001481100000000, 0.0000332200000000 ] - [ -0.0000569600000000, 0.0002135600000000, -0.0002893700000000 ] - [ 0.0002306500000000, -0.0001105100000000, -0.0000570400000000 ] - [ 0.0000747400000000, -0.0006023200000000, -0.0001779700000000 ] - [ 0.0002309500000000, -0.0001738500000000, -0.0000440500000000 ] - [ -0.0000176000000000, 0.0000707100000000, -0.0001807000000000 ] - [ -0.0012282700000000, -0.0002777700000000, 0.0003328500000000 ] - [ -0.0000861300000000, 0.0000851100000000, -0.0001558600000000 ] - [ -0.0001404300000000, 0.0000963200000000, -0.0001753300000000 ] - [ 0.0002734100000000, -0.0000487200000000, 0.0000776200000000 ] - [ 0.0000758800000000, 0.0000631800000000, 0.0001285100000000 ] - [ 0.0007617500000000, 0.0006639100000000, -0.0001376100000000 ] - [ 0.0000466700000000, 0.0000884900000000, 0.0000856800000000 ] - [ 0.0000217300000000, 0.0000083500000000, 0.0003309200000000 ] - [ 0.0001405600000000, -0.0000658000000000, 0.0001970000000000 ] - [ 0.0000472600000000, -0.0001562100000000, 0.0003870800000000 ] - [ 0.0001662700000000, -0.0001037800000000, 0.0002196200000000 ] - [ -0.0002058000000000, -0.0000515000000000, -0.0001308300000000 ] - [ 0.0003088500000000, -0.0000494200000000, 0.0001850100000000 ] - [ -0.0001353400000000, -0.0000982900000000, -0.0001460200000000 ] - [ -0.0000845000000000, -0.0001169300000000, -0.0001326100000000 ] - [ 0.0000874600000000, 0.0003682400000000, -0.0007523000000000 ] - [ 0.0002972800000000, 0.0003699200000000, -0.0007472600000000 ] - [ 0.0000124600000000, 0.0001569600000000, -0.0003809400000000 ] - [ 0.0000265300000000, 0.0001625200000000, -0.0003650400000000 ] - [ 0.0000789600000000, 0.0000893400000000, 0.0003585400000000 ] - [ -0.0001361600000000, 0.0000699100000000, 0.0003493900000000 ] - [ 0.0000681600000000, 0.0002734400000000, 0.0003644800000000 ] - [ -0.0000707600000000, 0.0002344100000000, 0.0003461800000000 ] - [ -0.0000611800000000, -0.0001190300000000, 0.0002969600000000 ] - [ -0.0000055100000000, -0.0001295800000000, 0.0002992500000000 ] - [ -0.0005451800000000, -0.0002356800000000, 0.0005104800000000 ] - [ 0.0002947800000000, -0.0004744000000000, 0.0005478700000000 ] - [ 0.0000293600000000, -0.0000874500000000, -0.0000191700000000 ] - [ 0.0000131700000000, -0.0001557000000000, -0.0001317600000000 ] - [ 0.0000409600000000, -0.0001748000000000, -0.0002189900000000 ] - [ 0.0000087700000000, -0.0001859200000000, -0.0002408800000000 ] - [ 0.0008691000000000, -0.0004590500000000, 0.0004205800000000 ] - [ -0.0001478400000000, 0.0000020600000000, -0.0001790900000000 ] - [ -0.0000244300000000, 0.0000609600000000, -0.0001541800000000 ] - [ -0.0000828700000000, 0.0000107000000000, -0.0001380100000000 ] - [ 0.0000954500000000, -0.0000234900000000, 0.0001105000000000 ] - [ -0.0001123300000000, -0.0001133400000000, 0.0000865100000000 ] - [ 0.0001340300000000, 0.0000326400000000, 0.0000536100000000 ] - [ -0.0004250800000000, 0.0002189100000000, -0.0002561100000000 ] - [ 0.0000230500000000, 0.0000026500000000, 0.0002026900000000 ] - [ 0.0001030000000000, 0.0000185000000000, 0.0003055400000000 ] - [ -0.0000020900000000, -0.0000690800000000, 0.0002248800000000 ] - [ 0.0001040500000000, -0.0000632000000000, 0.0003101600000000 ] - [ -0.0009711000000000, -0.0000204800000000, 0.0005498000000000 ] - [ 0.0000008800000000, -0.0000043000000000, -0.0001213600000000 ] - [ -0.0000905000000000, -0.0000735600000000, -0.0001215900000000 ] - [ -0.0000412000000000, -0.0000317100000000, -0.0001415200000000 ] - [ -0.0019880900000000, 0.0092001200000000, -0.0133413900000000 ] - [ 0.0000115600000000, -0.0002800600000000, -0.0004562500000000 ] - [ 0.0000044200000000, -0.0003202200000000, -0.0005198600000000 ] - [ -0.0000122900000000, -0.0003073400000000, -0.0004357800000000 ] - [ 0.0000134600000000, -0.0003038200000000, 0.0004278900000000 ] - [ 0.0000171200000000, -0.0004280200000000, 0.0006255700000000 ] - [ 0.0000122900000000, -0.0002960200000000, 0.0004269000000000 ] - [ -0.0000498800000000, 0.0001974600000000, 0.0006247000000000 ] - [ 0.0000075200000000, 0.0003052900000000, 0.0004059000000000 ] - [ 0.0000268400000000, 0.0004614300000000, 0.0002528400000000 ] - [ 0.0000028000000000, 0.0003025800000000, 0.0003984400000000 ] - [ 0.0005427400000000, -0.0026058000000000, 0.0015051800000000 ] - [ 0.0000041800000000, 0.0001963400000000, 0.0001420300000000 ] - [ -0.0000120600000000, 0.0003139700000000, -0.0003783800000000 ] - [ -0.0000064200000000, 0.0003448700000000, -0.0002723900000000 ] - [ -0.0000074900000000, 0.0002991100000000, -0.0003893400000000 ]- atom: 113 displacement: [ 0.0000311961842021, 0.0000000000000000, -0.0099999513397862 ] forces: - [ 0.0006939700000000, -0.0000935400000000, 0.0002021400000000 ] - [ -0.0005343700000000, -0.0000366000000000, 0.0001177500000000 ] - [ 0.0001280800000000, -0.0003350000000000, 0.0001514600000000 ] - [ -0.0000387200000000, -0.0003333100000000, 0.0001641100000000 ] - [ 0.0002940300000000, -0.0004293000000000, -0.0006022500000000 ] - [ -0.0003717400000000, -0.0003522900000000, -0.0006639300000000 ] - [ 0.0000765500000000, -0.0001006600000000, -0.0004546400000000 ] - [ -0.0001572500000000, -0.0001615400000000, -0.0003029300000000 ] - [ -0.0000625000000000, 0.0002847000000000, -0.0000410600000000 ] - [ -0.0000363500000000, 0.0002785500000000, -0.0000652900000000 ] - [ -0.0002121000000000, 0.0001187600000000, 0.0004081900000000 ] - [ 0.0000320000000000, 0.0002449500000000, 0.0002530300000000 ] - [ -0.0002787100000000, 0.0005819800000000, 0.0001989800000000 ] - [ 0.0002898100000000, 0.0004578400000000, 0.0002790900000000 ] - [ -0.0000544600000000, 0.0000786800000000, 0.0002637300000000 ] - [ 0.0001130500000000, 0.0000869300000000, 0.0002140300000000 ] - [ -0.0004481900000000, -0.0005192800000000, 0.0002408100000000 ] - [ -0.0006128500000000, -0.0001919200000000, -0.0002537100000000 ] - [ -0.0003887800000000, -0.0000545200000000, -0.0000308700000000 ] - [ -0.0006061300000000, -0.0002662000000000, -0.0002619700000000 ] - [ 0.0005084900000000, -0.0001400200000000, 0.0001576000000000 ] - [ -0.0042415500000000, 0.0016256600000000, -0.0033080100000000 ] - [ 0.0005348700000000, -0.0002558600000000, 0.0002643400000000 ] - [ 0.0005704400000000, -0.0003053400000000, 0.0001682400000000 ] - [ 0.0006281900000000, 0.0002852000000000, 0.0004211600000000 ] - [ 0.0003930300000000, 0.0000259900000000, 0.0010245700000000 ] - [ 0.0006096900000000, 0.0002111100000000, 0.0004017000000000 ] - [ 0.0003844100000000, 0.0003125100000000, 0.0005225600000000 ] - [ -0.0005248100000000, 0.0002730900000000, -0.0005093700000000 ] - [ -0.0005342700000000, 0.0002577500000000, -0.0003730300000000 ] - [ 0.0020247800000000, 0.0035481700000000, -0.0040582200000000 ] - [ -0.0004104800000000, 0.0002169500000000, -0.0003996900000000 ] - [ 0.0002631900000000, -0.0009256900000000, -0.0028878300000000 ] - [ 0.0000346000000000, -0.0003206700000000, 0.0001796500000000 ] - [ -0.0000610100000000, -0.0004211700000000, 0.0002165300000000 ] - [ -0.0000526600000000, -0.0003413400000000, 0.0002073100000000 ] - [ 0.0000730900000000, -0.0003114800000000, -0.0002399300000000 ] - [ 0.0003217700000000, 0.0014819200000000, -0.0012650200000000 ] - [ 0.0000691400000000, -0.0003465500000000, -0.0002295600000000 ] - [ 0.0000387200000000, -0.0000968900000000, -0.0005393700000000 ] - [ 0.0000596000000000, 0.0003381300000000, -0.0001888000000000 ] - [ 0.0000597100000000, 0.0003589100000000, -0.0000979700000000 ] - [ 0.0000563100000000, 0.0003375900000000, -0.0001806000000000 ] - [ 0.0000707400000000, 0.0003268800000000, 0.0005123800000000 ] - [ -0.0000368600000000, 0.0010983100000000, 0.0006064300000000 ] - [ -0.0000551600000000, 0.0003631100000000, 0.0002070700000000 ] - [ -0.0000952700000000, 0.0000540300000000, 0.0003335500000000 ] - [ -0.0000601800000000, 0.0003073600000000, 0.0002088800000000 ] - [ 0.0001765800000000, 0.0001830000000000, -0.0000532200000000 ] - [ 0.0002435500000000, 0.0001490500000000, -0.0000200300000000 ] - [ -0.0001284400000000, 0.0000013300000000, -0.0003873100000000 ] - [ 0.0003067000000000, 0.0001390200000000, -0.0000347000000000 ] - [ -0.0002295200000000, 0.0001246200000000, 0.0000724500000000 ] - [ -0.0007944700000000, -0.0003647500000000, 0.0003554200000000 ] - [ -0.0001982100000000, 0.0001777300000000, 0.0000462300000000 ] - [ -0.0002803300000000, 0.0002123800000000, 0.0000956800000000 ] - [ -0.0003012600000000, -0.0001546700000000, -0.0001098000000000 ] - [ 0.0001035600000000, -0.0002043700000000, -0.0004147200000000 ] - [ -0.0002338500000000, -0.0001261300000000, -0.0000575000000000 ] - [ -0.0001959900000000, -0.0001377900000000, -0.0000678600000000 ] - [ 0.0004723100000000, -0.0005060500000000, 0.0003218200000000 ] - [ 0.0001953800000000, -0.0001862200000000, 0.0000899700000000 ] - [ 0.0003427600000000, 0.0003168400000000, 0.0002140500000000 ] - [ 0.0001961700000000, -0.0001060000000000, 0.0000741800000000 ] - [ -0.0002800200000000, 0.0000593200000000, -0.0001379200000000 ] - [ 0.0010117800000000, 0.0004404100000000, -0.0006457300000000 ] - [ -0.0001577500000000, 0.0000868800000000, -0.0001581300000000 ] - [ -0.0000880300000000, 0.0000713100000000, -0.0001348900000000 ] - [ -0.0000443800000000, 0.0002051400000000, 0.0002350200000000 ] - [ 0.0001634800000000, 0.0000885300000000, 0.0001827100000000 ] - [ -0.0005370000000000, -0.0005011600000000, 0.0004517500000000 ] - [ 0.0002380100000000, 0.0001046000000000, 0.0002026700000000 ] - [ 0.0002075200000000, -0.0001776300000000, -0.0000201000000000 ] - [ 0.0000999300000000, -0.0001076800000000, 0.0001180900000000 ] - [ 0.0001807800000000, -0.0000095500000000, -0.0000762600000000 ] - [ 0.0000750700000000, -0.0000526500000000, 0.0000984000000000 ] - [ -0.0000420300000000, -0.0001120600000000, -0.0001828400000000 ] - [ -0.0005353200000000, -0.0001119000000000, -0.0004977900000000 ] - [ -0.0001040200000000, -0.0000583400000000, -0.0001671400000000 ] - [ -0.0001451700000000, -0.0000402300000000, -0.0001799600000000 ] - [ -0.0000446500000000, -0.0000108900000000, 0.0001432000000000 ] - [ -0.0002347700000000, -0.0000135700000000, 0.0001343700000000 ] - [ 0.0000331000000000, 0.0002031200000000, -0.0002260700000000 ] - [ 0.0000276200000000, 0.0001975700000000, -0.0002437800000000 ] - [ -0.0001385200000000, 0.0002541000000000, 0.0002498100000000 ] - [ 0.0000954600000000, 0.0002762500000000, 0.0002600700000000 ] - [ -0.0001296100000000, 0.0000855600000000, 0.0002434800000000 ] - [ 0.0000345100000000, 0.0001312700000000, 0.0002634100000000 ] - [ 0.0000073700000000, -0.0002426100000000, 0.0003079400000000 ] - [ -0.0000411000000000, -0.0002363000000000, 0.0003072600000000 ] - [ 0.0004905100000000, -0.0001176700000000, 0.0000898300000000 ] - [ -0.0003427700000000, 0.0001220200000000, 0.0000553300000000 ] - [ 0.0000090000000000, -0.0002695300000000, -0.0005845400000000 ] - [ 0.0000496800000000, -0.0002028800000000, -0.0004738800000000 ] - [ 0.0000017300000000, -0.0001739400000000, -0.0003873500000000 ] - [ 0.0000498400000000, -0.0001603400000000, -0.0003651500000000 ] - [ -0.0009968000000000, 0.0004913000000000, -0.0007166600000000 ] - [ 0.0000952700000000, -0.0000152100000000, -0.0001154600000000 ] - [ -0.0000890800000000, -0.0000274100000000, -0.0001352900000000 ] - [ -0.0000172500000000, 0.0000289700000000, -0.0001546400000000 ] - [ 0.0000072400000000, 0.0000405500000000, 0.0001812600000000 ] - [ 0.0002265100000000, 0.0001306500000000, 0.0002023200000000 ] - [ -0.0000661800000000, 0.0000133800000000, 0.0002218200000000 ] - [ 0.0005414800000000, -0.0001908700000000, 0.0005457400000000 ] - [ 0.0000771400000000, -0.0000418800000000, 0.0000904500000000 ] - [ 0.0000113300000000, -0.0000530000000000, -0.0000191100000000 ] - [ 0.0001002300000000, 0.0000442300000000, 0.0000682600000000 ] - [ 0.0000118700000000, 0.0000368500000000, -0.0000245700000000 ] - [ 0.0008494800000000, -0.0000067700000000, -0.0008386600000000 ] - [ -0.0001007200000000, -0.0000215800000000, -0.0001722200000000 ] - [ -0.0000234400000000, 0.0000517200000000, -0.0001715100000000 ] - [ -0.0000658800000000, 0.0000103700000000, -0.0001514600000000 ] - [ 0.0019700600000000, -0.0096903200000000, 0.0127755100000000 ] - [ -0.0000290700000000, -0.0003383100000000, -0.0004444600000000 ] - [ -0.0000192800000000, -0.0002830000000000, -0.0003089400000000 ] - [ -0.0000049000000000, -0.0002918700000000, -0.0003974600000000 ] - [ -0.0000036400000000, -0.0003099300000000, 0.0004035400000000 ] - [ -0.0000014200000000, -0.0001787400000000, 0.0002022100000000 ] - [ -0.0000109200000000, -0.0002319100000000, 0.0004308600000000 ] - [ 0.0000646600000000, -0.0008048100000000, 0.0002022800000000 ] - [ 0.0000044800000000, 0.0002926000000000, 0.0004234300000000 ] - [ -0.0000122300000000, 0.0001416200000000, 0.0005750400000000 ] - [ 0.0000089300000000, 0.0003093900000000, 0.0004257100000000 ] - [ -0.0005205900000000, 0.0031853800000000, -0.0006771300000000 ] - [ -0.0000196100000000, 0.0004081400000000, -0.0009699700000000 ] - [ -0.0000062600000000, 0.0002627300000000, -0.0004229200000000 ] - [ -0.0000090000000000, 0.0002612000000000, -0.0005549000000000 ] - [ -0.0000114600000000, 0.0003154800000000, -0.0004307700000000 ]