# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aaad1fbe-aa37-4e6f-89e3-b131cebe7d08/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 InH8C4NO10 / P6_222 (180) / materials id 557319](https://mdr.nims.go.jp/datasets/5b57e5b3-734e-4c78-a9e5-01c46efc9353) ## 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: "P6_222" number: 180 Hall_symbol: "P 62 2c (0 0 1)"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.947369100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.473684560000000, 7.748648930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.546869600000001 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 114.818000 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 - symbol: H # 4 coordinates: [ 0.898535080000000, 0.254698150000000, 0.653692820000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.895364110000000, 0.974873710000000, 0.886395180000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.254698150000000, 0.356163040000000, 0.320359490000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.898535080000000, 0.643836960000000, 0.679640510000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.254698150000000, 0.898535080000000, 0.012973840000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.025126290000000, 0.920490370000000, 0.553061850000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.974873710000000, 0.895364110000000, 0.780271480000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.025126290000000, 0.104635890000000, 0.780271480000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.101464920000000, 0.356163040000000, 0.679640510000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.920490370000000, 0.025126290000000, 0.113604820000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.101464920000000, 0.745301850000000, 0.653692820000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.920490370000000, 0.895364110000000, 0.219728520000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.643836960000000, 0.898535080000000, 0.987026160000000 ] mass: 1.007940 - symbol: H # 17 coordinates: [ 0.745301850000000, 0.101464920000000, 0.012973840000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.974873710000000, 0.079509630000000, 0.553061850000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.356163040000000, 0.101464920000000, 0.987026160000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.356163040000000, 0.254698150000000, 0.346307180000000 ] mass: 1.007940 - symbol: H # 21 coordinates: [ 0.079509630000000, 0.974873710000000, 0.113604820000000 ] mass: 1.007940 - symbol: H # 22 coordinates: [ 0.745301850000000, 0.643836960000000, 0.320359490000000 ] mass: 1.007940 - symbol: H # 23 coordinates: [ 0.104635890000000, 0.025126290000000, 0.886395180000000 ] mass: 1.007940 - symbol: H # 24 coordinates: [ 0.079509630000000, 0.104635890000000, 0.219728520000000 ] mass: 1.007940 - symbol: H # 25 coordinates: [ 0.895364110000000, 0.920490370000000, 0.446938150000000 ] mass: 1.007940 - symbol: H # 26 coordinates: [ 0.104635890000000, 0.079509630000000, 0.446938150000000 ] mass: 1.007940 - symbol: H # 27 coordinates: [ 0.643836960000000, 0.745301850000000, 0.346307180000000 ] mass: 1.007940 - symbol: C # 28 coordinates: [ 0.213182720000000, 0.426365420000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 29 coordinates: [ 0.312680940000000, 0.687319060000000, 0.333333330000000 ] mass: 12.010700 - symbol: C # 30 coordinates: [ 0.374638100000000, 0.687319060000000, 0.666666670000000 ] mass: 12.010700 - symbol: C # 31 coordinates: [ 0.786817280000000, 0.213182720000000, 0.333333330000000 ] mass: 12.010700 - symbol: C # 32 coordinates: [ 0.786817280000000, 0.573634580000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 33 coordinates: [ 0.213182720000000, 0.786817280000000, 0.333333330000000 ] mass: 12.010700 - symbol: C # 34 coordinates: [ 0.312680940000000, 0.625361900000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 35 coordinates: [ 0.687319060000000, 0.312680940000000, 0.333333330000000 ] mass: 12.010700 - symbol: C # 36 coordinates: [ 0.687319060000000, 0.374638100000000, 0.000000000000000 ] mass: 12.010700 - symbol: C # 37 coordinates: [ 0.573634580000000, 0.786817280000000, 0.666666670000000 ] mass: 12.010700 - symbol: C # 38 coordinates: [ 0.625361900000000, 0.312680940000000, 0.666666670000000 ] mass: 12.010700 - symbol: C # 39 coordinates: [ 0.426365420000000, 0.213182720000000, 0.666666670000000 ] mass: 12.010700 - symbol: N # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666670000000 ] mass: 14.006700 - symbol: N # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 - symbol: N # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333330000000 ] mass: 14.006700 - symbol: O # 43 coordinates: [ 0.245975420000000, 0.547844310000000, 0.276788130000000 ] mass: 15.999400 - symbol: O # 44 coordinates: [ 0.079702230000000, 0.349363730000000, 0.061840660000000 ] mass: 15.999400 - symbol: O # 45 coordinates: [ 0.547844310000000, 0.245975420000000, 0.389878540000000 ] mass: 15.999400 - symbol: O # 46 coordinates: [ 0.349363730000000, 0.079702230000000, 0.604826010000000 ] mass: 15.999400 - symbol: O # 47 coordinates: [ 0.240096370000000, 0.240096370000000, 0.333333330000000 ] mass: 15.999400 - symbol: O # 48 coordinates: [ 0.547844310000000, 0.301868890000000, 0.943454800000000 ] mass: 15.999400 - symbol: O # 49 coordinates: [ 0.245975420000000, 0.698131110000000, 0.056545200000000 ] mass: 15.999400 - symbol: O # 50 coordinates: [ 0.730338500000000, 0.079702230000000, 0.395173990000000 ] mass: 15.999400 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.759903630000000, 0.666666670000000 ] mass: 15.999400 - symbol: O # 52 coordinates: [ 0.452155690000000, 0.698131110000000, 0.943454800000000 ] mass: 15.999400 - symbol: O # 53 coordinates: [ 0.759903630000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 54 coordinates: [ 0.730338500000000, 0.650636270000000, 0.938159340000000 ] mass: 15.999400 - symbol: O # 55 coordinates: [ 0.240096370000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 56 coordinates: [ 0.698131110000000, 0.452155690000000, 0.723211870000000 ] mass: 15.999400 - symbol: O # 57 coordinates: [ 0.920297770000000, 0.269661500000000, 0.271492670000000 ] mass: 15.999400 - symbol: O # 58 coordinates: [ 0.079702230000000, 0.730338500000000, 0.271492670000000 ] mass: 15.999400 - symbol: O # 59 coordinates: [ 0.269661500000000, 0.920297770000000, 0.395173990000000 ] mass: 15.999400 - symbol: O # 60 coordinates: [ 0.650636270000000, 0.730338500000000, 0.728507330000000 ] mass: 15.999400 - symbol: O # 61 coordinates: [ 0.269661500000000, 0.349363730000000, 0.938159340000000 ] mass: 15.999400 - symbol: O # 62 coordinates: [ 0.452155690000000, 0.754024580000000, 0.389878540000000 ] mass: 15.999400 - symbol: O # 63 coordinates: [ 0.698131110000000, 0.245975420000000, 0.610121460000000 ] mass: 15.999400 - symbol: O # 64 coordinates: [ 0.759903630000000, 0.759903630000000, 0.333333330000000 ] mass: 15.999400 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.240096370000000, 0.666666670000000 ] mass: 15.999400 - symbol: O # 66 coordinates: [ 0.754024580000000, 0.452155690000000, 0.276788130000000 ] mass: 15.999400 - symbol: O # 67 coordinates: [ 0.920297770000000, 0.650636270000000, 0.061840660000000 ] mass: 15.999400 - symbol: O # 68 coordinates: [ 0.349363730000000, 0.269661500000000, 0.728507330000000 ] mass: 15.999400 - symbol: O # 69 coordinates: [ 0.301868890000000, 0.547844310000000, 0.723211870000000 ] mass: 15.999400 - symbol: O # 70 coordinates: [ 0.754024580000000, 0.301868890000000, 0.056545200000000 ] mass: 15.999400 - symbol: O # 71 coordinates: [ 0.650636270000000, 0.920297770000000, 0.604826010000000 ] mass: 15.999400 - symbol: O # 72 coordinates: [ 0.301868890000000, 0.754024580000000, 0.610121460000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.111764697401385, 0.064527378338413, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129054756388350, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.086603558768863 ] # c*unit_cell: lattice: - [ 8.947369100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.473684560000000, 7.748648930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.546869600000001 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.898535080000000, 0.254698150000000, 0.653692820000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.895364110000000, 0.974873710000000, 0.886395180000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.254698150000000, 0.356163040000000, 0.320359490000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.898535080000000, 0.643836960000000, 0.679640510000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.254698150000000, 0.898535080000000, 0.012973840000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.025126290000000, 0.920490370000000, 0.553061850000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.974873710000000, 0.895364110000000, 0.780271480000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.025126290000000, 0.104635890000000, 0.780271480000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.101464920000000, 0.356163040000000, 0.679640510000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.920490370000000, 0.025126290000000, 0.113604820000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.101464920000000, 0.745301850000000, 0.653692820000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.920490370000000, 0.895364110000000, 0.219728520000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.643836960000000, 0.898535080000000, 0.987026160000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.745301850000000, 0.101464920000000, 0.012973840000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.974873710000000, 0.079509630000000, 0.553061850000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.356163040000000, 0.101464920000000, 0.987026160000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.356163040000000, 0.254698150000000, 0.346307180000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.079509630000000, 0.974873710000000, 0.113604820000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.745301850000000, 0.643836960000000, 0.320359490000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.104635890000000, 0.025126290000000, 0.886395180000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.079509630000000, 0.104635890000000, 0.219728520000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.895364110000000, 0.920490370000000, 0.446938150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.104635890000000, 0.079509630000000, 0.446938150000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.643836960000000, 0.745301850000000, 0.346307180000000 ] mass: 1.007940 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.213182720000000, 0.426365420000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.312680940000000, 0.687319060000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.374638100000000, 0.687319060000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.786817280000000, 0.213182720000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.786817280000000, 0.573634580000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.213182720000000, 0.786817280000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.312680940000000, 0.625361900000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.687319060000000, 0.312680940000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.687319060000000, 0.374638100000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.573634580000000, 0.786817280000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.625361900000000, 0.312680940000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.426365420000000, 0.213182720000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.245975420000000, 0.547844310000000, 0.276788130000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.079702230000000, 0.349363730000000, 0.061840660000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.547844310000000, 0.245975420000000, 0.389878540000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.349363730000000, 0.079702230000000, 0.604826010000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.240096370000000, 0.240096370000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.547844310000000, 0.301868890000000, 0.943454800000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.245975420000000, 0.698131110000000, 0.056545200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.730338500000000, 0.079702230000000, 0.395173990000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.759903630000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.452155690000000, 0.698131110000000, 0.943454800000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.759903630000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.730338500000000, 0.650636270000000, 0.938159340000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.240096370000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.698131110000000, 0.452155690000000, 0.723211870000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.920297770000000, 0.269661500000000, 0.271492670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.079702230000000, 0.730338500000000, 0.271492670000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.269661500000000, 0.920297770000000, 0.395173990000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.650636270000000, 0.730338500000000, 0.728507330000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.269661500000000, 0.349363730000000, 0.938159340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.452155690000000, 0.754024580000000, 0.389878540000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.698131110000000, 0.245975420000000, 0.610121460000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.759903630000000, 0.759903630000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.240096370000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.754024580000000, 0.452155690000000, 0.276788130000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.920297770000000, 0.650636270000000, 0.061840660000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.349363730000000, 0.269661500000000, 0.728507330000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.301868890000000, 0.547844310000000, 0.723211870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.754024580000000, 0.301868890000000, 0.056545200000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.650636270000000, 0.920297770000000, 0.604826010000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.301868890000000, 0.754024580000000, 0.610121460000000 ] mass: 15.999400 reduced_to: 72supercell: lattice: - [ 8.947369100000000, 0.000000000000000, 0.000000000000000 ] # a - [ -4.473684560000000, 7.748648930000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.546869600000001 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333330000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666670000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 114.818000 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.898535080000000, 0.254698150000000, 0.653692820000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.895364110000000, 0.974873710000000, 0.886395180000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.254698150000000, 0.356163040000000, 0.320359490000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.898535080000000, 0.643836960000000, 0.679640510000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.254698150000000, 0.898535080000000, 0.012973840000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.025126290000000, 0.920490370000000, 0.553061850000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.974873710000000, 0.895364110000000, 0.780271480000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.025126290000000, 0.104635890000000, 0.780271480000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.101464920000000, 0.356163040000000, 0.679640510000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.920490370000000, 0.025126290000000, 0.113604820000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.101464920000000, 0.745301850000000, 0.653692820000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.920490370000000, 0.895364110000000, 0.219728520000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.643836960000000, 0.898535080000000, 0.987026160000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.745301850000000, 0.101464920000000, 0.012973840000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.974873710000000, 0.079509630000000, 0.553061850000000 ] mass: 1.007940 reduced_to: 18 - symbol: H # 19 coordinates: [ 0.356163040000000, 0.101464920000000, 0.987026160000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.356163040000000, 0.254698150000000, 0.346307180000000 ] mass: 1.007940 reduced_to: 20 - symbol: H # 21 coordinates: [ 0.079509630000000, 0.974873710000000, 0.113604820000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.745301850000000, 0.643836960000000, 0.320359490000000 ] mass: 1.007940 reduced_to: 22 - symbol: H # 23 coordinates: [ 0.104635890000000, 0.025126290000000, 0.886395180000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.079509630000000, 0.104635890000000, 0.219728520000000 ] mass: 1.007940 reduced_to: 24 - symbol: H # 25 coordinates: [ 0.895364110000000, 0.920490370000000, 0.446938150000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.104635890000000, 0.079509630000000, 0.446938150000000 ] mass: 1.007940 reduced_to: 26 - symbol: H # 27 coordinates: [ 0.643836960000000, 0.745301850000000, 0.346307180000000 ] mass: 1.007940 reduced_to: 27 - symbol: C # 28 coordinates: [ 0.213182720000000, 0.426365420000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 28 - symbol: C # 29 coordinates: [ 0.312680940000000, 0.687319060000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 29 - symbol: C # 30 coordinates: [ 0.374638100000000, 0.687319060000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 30 - symbol: C # 31 coordinates: [ 0.786817280000000, 0.213182720000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 31 - symbol: C # 32 coordinates: [ 0.786817280000000, 0.573634580000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 32 - symbol: C # 33 coordinates: [ 0.213182720000000, 0.786817280000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.312680940000000, 0.625361900000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 34 - symbol: C # 35 coordinates: [ 0.687319060000000, 0.312680940000000, 0.333333330000000 ] mass: 12.010700 reduced_to: 35 - symbol: C # 36 coordinates: [ 0.687319060000000, 0.374638100000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 36 - symbol: C # 37 coordinates: [ 0.573634580000000, 0.786817280000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.625361900000000, 0.312680940000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 38 - symbol: C # 39 coordinates: [ 0.426365420000000, 0.213182720000000, 0.666666670000000 ] mass: 12.010700 reduced_to: 39 - symbol: N # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.166666670000000 ] mass: 14.006700 reduced_to: 40 - symbol: N # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 41 - symbol: N # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833333330000000 ] mass: 14.006700 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.245975420000000, 0.547844310000000, 0.276788130000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.079702230000000, 0.349363730000000, 0.061840660000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.547844310000000, 0.245975420000000, 0.389878540000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.349363730000000, 0.079702230000000, 0.604826010000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.240096370000000, 0.240096370000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.547844310000000, 0.301868890000000, 0.943454800000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.245975420000000, 0.698131110000000, 0.056545200000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.730338500000000, 0.079702230000000, 0.395173990000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.000000000000000, 0.759903630000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.452155690000000, 0.698131110000000, 0.943454800000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.759903630000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.730338500000000, 0.650636270000000, 0.938159340000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.240096370000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.698131110000000, 0.452155690000000, 0.723211870000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.920297770000000, 0.269661500000000, 0.271492670000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.079702230000000, 0.730338500000000, 0.271492670000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.269661500000000, 0.920297770000000, 0.395173990000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.650636270000000, 0.730338500000000, 0.728507330000000 ] mass: 15.999400 reduced_to: 60 - symbol: O # 61 coordinates: [ 0.269661500000000, 0.349363730000000, 0.938159340000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.452155690000000, 0.754024580000000, 0.389878540000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.698131110000000, 0.245975420000000, 0.610121460000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.759903630000000, 0.759903630000000, 0.333333330000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.240096370000000, 0.666666670000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.754024580000000, 0.452155690000000, 0.276788130000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.920297770000000, 0.650636270000000, 0.061840660000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.349363730000000, 0.269661500000000, 0.728507330000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.301868890000000, 0.547844310000000, 0.723211870000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.754024580000000, 0.301868890000000, 0.056545200000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.650636270000000, 0.920297770000000, 0.604826010000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.301868890000000, 0.754024580000000, 0.610121460000000 ] mass: 15.999400 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1257444200000000, -0.0342438600000000, -0.0008452800000000 ] - [ 0.0134808900000000, -0.0001161800000000, 0.0000024400000000 ] - [ -0.0019301000000000, -0.0087810500000000, -0.0000000600000000 ] - [ 0.0036438100000000, -0.0007606200000000, 0.0003101500000000 ] - [ -0.0001856800000000, 0.0015842400000000, -0.0000072700000000 ] - [ -0.0008120600000000, 0.0004213100000000, -0.0003690200000000 ] - [ 0.0027260500000000, 0.0045577300000000, -0.0022173800000000 ] - [ 0.0019958200000000, -0.0027273500000000, 0.0004961600000000 ] - [ -0.0002631300000000, 0.0005979000000000, -0.0004426400000000 ] - [ -0.0000867700000000, 0.0014292600000000, -0.0003029900000000 ] - [ -0.0000067300000000, 0.0013950500000000, 0.0000697200000000 ] - [ 0.0037863300000000, 0.0045502300000000, 0.0023978900000000 ] - [ 0.0000773600000000, 0.0009611400000000, -0.0003116800000000 ] - [ 0.0041703600000000, 0.0001736100000000, -0.0005115100000000 ] - [ 0.0001345600000000, 0.0004136800000000, 0.0003769100000000 ] - [ -0.0035132200000000, -0.0040539000000000, -0.0009761100000000 ] - [ 0.0025402700000000, -0.0018080400000000, -0.0002945700000000 ] - [ -0.0002708800000000, 0.0005007900000000, 0.0006654200000000 ] - [ -0.0040491400000000, -0.0031142700000000, 0.0007690500000000 ] - [ -0.0005081100000000, -0.0005383700000000, 0.0000110600000000 ] - [ 0.0000066000000000, 0.0009084000000000, 0.0000825300000000 ] - [ 0.0002690800000000, 0.0004133900000000, 0.0001648600000000 ] - [ -0.0002392300000000, 0.0016417600000000, 0.0002423500000000 ] - [ 0.0000554300000000, 0.0003874200000000, -0.0001444800000000 ] - [ 0.0000876900000000, 0.0001665400000000, -0.0000223600000000 ] - [ 0.0001069200000000, 0.0000839800000000, -0.0002092400000000 ] - [ -0.0010548800000000, 0.0003947200000000, 0.0001927100000000 ] - [ 0.0248922400000000, 0.0019408600000000, -0.0204256200000000 ] - [ -0.0002956300000000, -0.0006194800000000, -0.0003654400000000 ] - [ 0.0059445100000000, -0.0255283900000000, 0.0175579500000000 ] - [ 0.0014053700000000, 0.0000458600000000, -0.0004754900000000 ] - [ 0.0250045200000000, 0.0023579700000000, 0.0205686900000000 ] - [ 0.0011406300000000, 0.0002011000000000, 0.0004749200000000 ] - [ 0.0193515600000000, -0.0036266000000000, -0.0137305900000000 ] - [ 0.0008658800000000, -0.0012951300000000, 0.0003679800000000 ] - [ 0.0194003600000000, -0.0023475800000000, 0.0138130800000000 ] - [ -0.0080602900000000, -0.0048595800000000, 0.0006550400000000 ] - [ 0.0048116200000000, -0.0263628400000000, -0.0176860600000000 ] - [ -0.0084257900000000, -0.0049310100000000, -0.0005715600000000 ] - [ -0.0001092300000000, -0.0009435700000000, -0.0000038000000000 ] - [ 0.0002505300000000, -0.0005181000000000, 0.0000058100000000 ] - [ 0.0004795700000000, -0.0018019500000000, 0.0000007200000000 ] - [ 0.0002354300000000, 0.0005530800000000, 0.0010496200000000 ] - [ -0.0140323400000000, -0.0043296600000000, 0.0096049000000000 ] - [ 0.0004332600000000, 0.0013943200000000, 0.0010084800000000 ] - [ 0.0039896400000000, 0.0020689100000000, -0.0021778800000000 ] - [ 0.0004114900000000, -0.0006217600000000, 0.0002073100000000 ] - [ 0.0026772400000000, -0.0034324800000000, -0.0046459000000000 ] - [ -0.0112844600000000, 0.0055647200000000, 0.0062613100000000 ] - [ -0.0007911100000000, 0.0007938700000000, 0.0010614000000000 ] - [ -0.0035118200000000, -0.0026913400000000, 0.0013369400000000 ] - [ 0.0015529800000000, -0.0023835900000000, 0.0039923000000000 ] - [ 0.0011089600000000, 0.0021769000000000, 0.0004484800000000 ] - [ 0.0192291400000000, 0.0211869200000000, 0.0112895700000000 ] - [ 0.0006299800000000, 0.0021594400000000, -0.0004468400000000 ] - [ 0.0144994100000000, 0.0101146800000000, 0.0050817200000000 ] - [ -0.0021475300000000, -0.0005605700000000, 0.0003106200000000 ] - [ -0.0009696600000000, -0.0003769400000000, -0.0007373500000000 ] - [ -0.0003602100000000, -0.0003238800000000, -0.0006347500000000 ] - [ 0.0095487800000000, 0.0095223600000000, -0.0052584800000000 ] - [ 0.0177955400000000, 0.0213633900000000, -0.0108665800000000 ] - [ 0.0006698200000000, 0.0002080200000000, -0.0001473800000000 ] - [ -0.0085242000000000, 0.0126317100000000, 0.0085896200000000 ] - [ 0.0006538000000000, -0.0002016200000000, -0.0002055600000000 ] - [ -0.0032778600000000, -0.0031000400000000, -0.0013281400000000 ] - [ -0.0009105400000000, 0.0001725500000000, -0.0019135600000000 ] - [ -0.0147569700000000, -0.0052686400000000, -0.0091472800000000 ] - [ 0.0108711600000000, 0.0094650300000000, 0.0057422800000000 ] - [ 0.0125781100000000, 0.0105928600000000, -0.0046902500000000 ] - [ -0.0121593700000000, 0.0047605600000000, -0.0053706300000000 ] - [ 0.0035204500000000, 0.0010164200000000, 0.0016927000000000 ] - [ -0.0087518100000000, 0.0113957100000000, -0.0094189600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1479091400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0148368400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0148516500000000 ] - [ -0.0019488600000000, -0.0007647100000000, -0.0005409600000000 ] - [ 0.0014237600000000, 0.0004098700000000, -0.0028539500000000 ] - [ -0.0003810500000000, -0.0002532000000000, 0.0012573600000000 ] - [ -0.0031521100000000, -0.0028044300000000, 0.0000602400000000 ] - [ -0.0008783700000000, 0.0011718900000000, -0.0003458100000000 ] - [ 0.0004798400000000, -0.0002497100000000, 0.0010468200000000 ] - [ 0.0002688000000000, -0.0013893000000000, -0.0030735900000000 ] - [ -0.0002688000000000, 0.0013893000000000, -0.0030735900000000 ] - [ 0.0031521100000000, 0.0028044300000000, 0.0000602400000000 ] - [ 0.0005556200000000, -0.0002424000000000, 0.0008280400000000 ] - [ 0.0019488600000000, 0.0007647100000000, -0.0005409600000000 ] - [ -0.0005553600000000, -0.0006279800000000, 0.0019816400000000 ] - [ 0.0014045900000000, 0.0032256800000000, -0.0001438000000000 ] - [ 0.0008783700000000, -0.0011718900000000, -0.0003458100000000 ] - [ -0.0004798400000000, 0.0002497100000000, 0.0010468200000000 ] - [ -0.0014045900000000, -0.0032256800000000, -0.0001438000000000 ] - [ 0.0005491700000000, -0.0004855100000000, 0.0014572800000000 ] - [ -0.0005556200000000, 0.0002424000000000, 0.0008280400000000 ] - [ 0.0003810500000000, 0.0002532000000000, 0.0012573600000000 ] - [ -0.0014237600000000, -0.0004098700000000, -0.0028539500000000 ] - [ 0.0005553600000000, 0.0006279800000000, 0.0019816400000000 ] - [ 0.0002692800000000, 0.0009015600000000, 0.0017624500000000 ] - [ -0.0002692800000000, -0.0009015600000000, 0.0017624500000000 ] - [ -0.0005491700000000, 0.0004855100000000, 0.0014572800000000 ] - [ -0.0185189100000000, -0.0016117000000000, 0.0153850100000000 ] - [ 0.0021338400000000, 0.0050558500000000, 0.0047718300000000 ] - [ 0.0090295700000000, -0.0117956900000000, 0.0103682700000000 ] - [ -0.0024984400000000, -0.0046304000000000, 0.0054224300000000 ] - [ 0.0185189100000000, 0.0016117000000000, 0.0153850100000000 ] - [ 0.0024984400000000, 0.0046304000000000, 0.0054224300000000 ] - [ -0.0147896500000000, 0.0006034700000000, 0.0103983600000000 ] - [ -0.0021338400000000, -0.0050558500000000, 0.0047718300000000 ] - [ 0.0147896500000000, -0.0006034700000000, 0.0103983600000000 ] - [ 0.0081231100000000, -0.0165594100000000, 0.0153409600000000 ] - [ -0.0090295700000000, 0.0117956900000000, 0.0103682700000000 ] - [ -0.0081231100000000, 0.0165594100000000, 0.0153409600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021668700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021609900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046808200000000 ] - [ -0.0000168500000000, -0.0031134700000000, -0.0052312100000000 ] - [ 0.0078396600000000, 0.0040421600000000, -0.0091549300000000 ] - [ 0.0025018500000000, 0.0027798600000000, -0.0044011000000000 ] - [ 0.0008622400000000, -0.0077655000000000, -0.0096315400000000 ] - [ -0.0005742500000000, 0.0000195200000000, -0.0035128200000000 ] - [ -0.0026760200000000, -0.0031279200000000, 0.0059442300000000 ] - [ 0.0070365800000000, -0.0031979200000000, -0.0066247900000000 ] - [ 0.0004107100000000, 0.0043126000000000, -0.0048506800000000 ] - [ -0.0001742300000000, 0.0023566800000000, 0.0012945800000000 ] - [ 0.0026760200000000, 0.0031279200000000, 0.0059442300000000 ] - [ -0.0015910600000000, -0.0010155200000000, 0.0013032100000000 ] - [ 0.0131646700000000, 0.0174326200000000, 0.0183567700000000 ] - [ 0.0015910600000000, 0.0010155200000000, 0.0013032100000000 ] - [ 0.0000505800000000, -0.0043783700000000, 0.0065949700000000 ] - [ 0.0023953800000000, 0.0023485500000000, -0.0053101000000000 ] - [ -0.0023953800000000, -0.0023485500000000, -0.0053101000000000 ] - [ -0.0004107100000000, -0.0043126000000000, -0.0048506800000000 ] - [ -0.0095249400000000, -0.0191252500000000, 0.0184934600000000 ] - [ -0.0131646700000000, -0.0174326200000000, 0.0183567700000000 ] - [ -0.0025018500000000, -0.0027798600000000, -0.0044011000000000 ] - [ 0.0064849000000000, -0.0033095800000000, -0.0074588000000000 ] - [ 0.0005742500000000, -0.0000195200000000, -0.0035128200000000 ] - [ 0.0001742300000000, -0.0023566800000000, 0.0012945800000000 ] - [ 0.0000168500000000, 0.0031134700000000, -0.0052312100000000 ] - [ -0.0078396600000000, -0.0040421600000000, -0.0091549300000000 ] - [ 0.0095249400000000, 0.0191252500000000, 0.0184934600000000 ] - [ -0.0000505800000000, 0.0043783700000000, 0.0065949700000000 ] - [ -0.0070365800000000, 0.0031979200000000, -0.0066247900000000 ] - [ -0.0008622400000000, 0.0077655000000000, -0.0096315400000000 ] - [ -0.0064849000000000, 0.0033095800000000, -0.0074588000000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0038613600000000, -0.0013040900000000, -0.0016806600000000 ] - [ -0.0007730000000000, -0.0001207300000000, 0.0002820600000000 ] - [ 0.0005788100000000, 0.0060212500000000, 0.0037081500000000 ] - [ -0.4104419400000000, 0.0338795700000000, -0.0582422400000000 ] - [ -0.0004447200000000, -0.0002995200000000, 0.0006202200000000 ] - [ -0.0005172800000000, 0.0000689500000000, -0.0003002800000000 ] - [ -0.0016449800000000, -0.0017588300000000, 0.0002808800000000 ] - [ -0.0003292200000000, -0.0004575000000000, 0.0000765800000000 ] - [ 0.0005159800000000, -0.0004229200000000, 0.0007076200000000 ] - [ 0.0002873500000000, -0.0006629200000000, -0.0006356300000000 ] - [ 0.0029629700000000, -0.0043960100000000, 0.0038820200000000 ] - [ 0.0149298600000000, -0.0031440200000000, 0.0022025800000000 ] - [ 0.0000481000000000, 0.0000210800000000, 0.0000002300000000 ] - [ -0.0001066400000000, 0.0008787300000000, -0.0000518500000000 ] - [ 0.0000213600000000, -0.0000524900000000, 0.0000953300000000 ] - [ 0.0002602000000000, -0.0005113800000000, -0.0001364900000000 ] - [ 0.0000729700000000, 0.0006524600000000, 0.0001832800000000 ] - [ 0.0024967200000000, -0.0044625700000000, -0.0031723900000000 ] - [ -0.0000880800000000, 0.0006939100000000, -0.0002320800000000 ] - [ 0.0008171200000000, -0.0004676300000000, 0.0002657000000000 ] - [ -0.0000007100000000, -0.0000698500000000, -0.0000652000000000 ] - [ 0.0007142000000000, -0.0002349300000000, -0.0000539900000000 ] - [ 0.0006069500000000, 0.0003438800000000, 0.0003832100000000 ] - [ -0.0000807900000000, -0.0000337600000000, 0.0000433800000000 ] - [ -0.0005857400000000, -0.0003138100000000, -0.0004608200000000 ] - [ 0.0005166300000000, 0.0001991000000000, -0.0005484500000000 ] - [ -0.0002624600000000, 0.0004986500000000, 0.0001223500000000 ] - [ -0.0001960000000000, -0.0000241600000000, 0.0005006500000000 ] - [ -0.0005323200000000, 0.0006904700000000, 0.0000667500000000 ] - [ -0.0000766800000000, 0.0030050300000000, -0.0016908300000000 ] - [ -0.0007279200000000, -0.0004827100000000, 0.0004550800000000 ] - [ -0.0003377400000000, -0.0000677300000000, -0.0003179700000000 ] - [ -0.0002247600000000, 0.0003805000000000, 0.0001002000000000 ] - [ -0.0000276500000000, -0.0004564000000000, 0.0001434000000000 ] - [ -0.0003672500000000, -0.0012343700000000, 0.0009179500000000 ] - [ -0.0008635200000000, 0.0005583300000000, -0.0006554000000000 ] - [ 0.0007377300000000, 0.0007122200000000, -0.0000490900000000 ] - [ 0.0092163200000000, -0.0138404600000000, -0.0116805800000000 ] - [ 0.0034954100000000, 0.0004747400000000, 0.0003696600000000 ] - [ 0.0000061800000000, 0.0000517900000000, -0.0000287400000000 ] - [ -0.0011383600000000, 0.0017592500000000, 0.0011992100000000 ] - [ -0.0014191400000000, 0.0026666000000000, -0.0020742200000000 ] - [ 0.0006428200000000, -0.0000404300000000, -0.0004395400000000 ] - [ 0.0005321700000000, 0.0004271500000000, 0.0000112200000000 ] - [ 0.0001730400000000, 0.0008415200000000, -0.0011542800000000 ] - [ -0.0024751700000000, -0.0000490600000000, 0.0001694700000000 ] - [ -0.0006242100000000, -0.0003728900000000, 0.0003581800000000 ] - [ 0.0006090200000000, -0.0002887600000000, 0.0005543200000000 ] - [ 0.0005739900000000, 0.0002789400000000, 0.0003512700000000 ] - [ 0.0005373400000000, 0.0006841100000000, -0.0004823000000000 ] - [ 0.0002579400000000, 0.0014672400000000, -0.0000720400000000 ] - [ -0.0005221000000000, 0.0002993500000000, -0.0005039500000000 ] - [ 0.0006126500000000, -0.0000080900000000, -0.0003182200000000 ] - [ 0.0004689000000000, -0.0001405600000000, 0.0002565200000000 ] - [ -0.0006582300000000, -0.0000854600000000, -0.0001632900000000 ] - [ -0.0016174500000000, 0.0075405700000000, 0.0048949100000000 ] - [ 0.0001189100000000, 0.0001860800000000, -0.0004308400000000 ] - [ 0.0005765000000000, 0.0000181100000000, -0.0003577700000000 ] - [ 0.0000901300000000, -0.0009342500000000, 0.0000375600000000 ] - [ -0.0011796500000000, 0.0003172700000000, 0.0006629300000000 ] - [ -0.0007221100000000, 0.0002158700000000, -0.0005598300000000 ] - [ 0.0000243200000000, -0.0008464100000000, 0.0003850300000000 ] - [ -0.0144935800000000, 0.0054616800000000, -0.0005118900000000 ] - [ 0.0001727000000000, 0.0006429400000000, 0.0001716200000000 ] - [ 0.4015878000000000, -0.0268312800000000, 0.0607629000000000 ] - [ -0.0002989300000000, 0.0005381500000000, -0.0008175500000000 ] - [ -0.0000576800000000, -0.0002338500000000, 0.0003092800000000 ] - [ -0.0038747300000000, -0.0001535900000000, 0.0014114100000000 ] - [ -0.0026448400000000, -0.0032581300000000, 0.0000767200000000 ] - [ 0.0001310900000000, -0.0005814200000000, 0.0005642000000000 ] - [ 0.0004000600000000, -0.0016819700000000, 0.0000510400000000 ] - [ 0.0006999400000000, -0.0021505300000000, 0.0002533500000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0039542800000000, 0.0013398300000000, 0.0017290100000000 ] - [ 0.0007902200000000, 0.0001226100000000, -0.0002973700000000 ] - [ -0.0005775900000000, -0.0061814300000000, -0.0037987700000000 ] - [ 0.3794481000000000, -0.0308964600000000, 0.0519440900000000 ] - [ 0.0005285200000000, 0.0002554200000000, -0.0004059800000000 ] - [ -0.0005594500000000, -0.0000797300000000, 0.0001017000000000 ] - [ 0.0006039000000000, 0.0018165100000000, -0.0000856500000000 ] - [ -0.0002279900000000, -0.0004504200000000, 0.0001214900000000 ] - [ -0.0005294100000000, 0.0005356500000000, -0.0004947200000000 ] - [ -0.0003770300000000, 0.0007200500000000, 0.0004216700000000 ] - [ -0.0029373300000000, 0.0044347000000000, -0.0041963500000000 ] - [ -0.0135839000000000, 0.0029215000000000, -0.0019289200000000 ] - [ 0.0000372000000000, 0.0000288900000000, -0.0002261300000000 ] - [ 0.0006205000000000, 0.0000479200000000, -0.0001459500000000 ] - [ 0.0000640100000000, 0.0000961500000000, 0.0001296200000000 ] - [ 0.0002900800000000, -0.0004051200000000, -0.0000631700000000 ] - [ 0.0004903300000000, 0.0002503700000000, 0.0000094800000000 ] - [ -0.0025248900000000, 0.0044300400000000, 0.0034695400000000 ] - [ -0.0004656200000000, 0.0002197500000000, 0.0000354200000000 ] - [ -0.0003011300000000, -0.0004700600000000, -0.0000690700000000 ] - [ -0.0000875500000000, 0.0000205000000000, -0.0001581000000000 ] - [ 0.0003582300000000, 0.0002509500000000, -0.0001487600000000 ] - [ -0.0006975700000000, -0.0003022400000000, -0.0001636300000000 ] - [ -0.0000037900000000, -0.0000086600000000, 0.0001823500000000 ] - [ 0.0005919700000000, 0.0004154200000000, 0.0002419500000000 ] - [ -0.0005205600000000, -0.0002995600000000, 0.0003320100000000 ] - [ -0.0002664200000000, 0.0004382500000000, 0.0000779100000000 ] - [ 0.0001861100000000, -0.0002618600000000, -0.0005043200000000 ] - [ -0.0006346400000000, -0.0000165000000000, -0.0000631600000000 ] - [ 0.0012900400000000, -0.0023731000000000, 0.0017318300000000 ] - [ 0.0010091300000000, 0.0003336500000000, -0.0004624700000000 ] - [ 0.0003571500000000, 0.0003541100000000, 0.0003309000000000 ] - [ -0.0000376100000000, -0.0002342100000000, -0.0001033000000000 ] - [ 0.0000433500000000, -0.0009231900000000, -0.0001538600000000 ] - [ 0.0015592300000000, 0.0005768300000000, -0.0009368700000000 ] - [ 0.0008745600000000, 0.0008196500000000, 0.0006655000000000 ] - [ -0.0005215300000000, -0.0005508000000000, 0.0000280600000000 ] - [ -0.0106956400000000, 0.0135775900000000, 0.0120514100000000 ] - [ -0.0038268500000000, -0.0006421000000000, -0.0003884300000000 ] - [ -0.0000057800000000, -0.0000530600000000, 0.0000225800000000 ] - [ 0.0011556100000000, -0.0017941100000000, -0.0012248100000000 ] - [ 0.0014437400000000, -0.0027055100000000, 0.0021096600000000 ] - [ 0.0004935100000000, 0.0004565900000000, -0.0004061600000000 ] - [ 0.0001903100000000, 0.0004783100000000, 0.0004442700000000 ] - [ -0.0003831800000000, 0.0003504100000000, 0.0020360500000000 ] - [ 0.0029659200000000, 0.0011449200000000, -0.0006301900000000 ] - [ 0.0003825900000000, -0.0000610200000000, -0.0003643500000000 ] - [ 0.0003125000000000, -0.0004986100000000, -0.0014281800000000 ] - [ 0.0003377400000000, 0.0005169100000000, 0.0005067800000000 ] - [ -0.0009807400000000, 0.0004019600000000, 0.0009415000000000 ] - [ -0.0005064500000000, -0.0010598600000000, 0.0000691000000000 ] - [ -0.0004058700000000, 0.0004866300000000, -0.0003422300000000 ] - [ -0.0001216900000000, 0.0000182500000000, 0.0003324200000000 ] - [ 0.0002468600000000, -0.0007679100000000, -0.0007226700000000 ] - [ 0.0001705500000000, 0.0000761400000000, 0.0001695400000000 ] - [ 0.0028196600000000, -0.0081733700000000, -0.0041687700000000 ] - [ -0.0012779500000000, -0.0003614000000000, -0.0000156000000000 ] - [ 0.0005745100000000, 0.0001567100000000, -0.0000853400000000 ] - [ 0.0003377200000000, -0.0001384900000000, 0.0004161100000000 ] - [ 0.0000698800000000, -0.0001660200000000, -0.0002073000000000 ] - [ 0.0000140200000000, 0.0006881000000000, 0.0001102600000000 ] - [ 0.0001801600000000, -0.0003452500000000, 0.0004552200000000 ] - [ 0.0153968100000000, -0.0044345600000000, -0.0002804600000000 ] - [ 0.0000799500000000, -0.0002119100000000, -0.0001737600000000 ] - [ -0.3716116000000000, 0.0226260200000000, -0.0549473000000000 ] - [ -0.0008469100000000, -0.0009647700000000, -0.0000215900000000 ] - [ -0.0006774500000000, -0.0006777300000000, 0.0001380400000000 ] - [ 0.0051436800000000, -0.0000156900000000, -0.0009882600000000 ] - [ 0.0015297800000000, 0.0037349000000000, 0.0007761300000000 ] - [ -0.0010667700000000, -0.0002020300000000, 0.0002859400000000 ] - [ -0.0008379000000000, 0.0006022900000000, -0.0005027500000000 ] - [ -0.0009350300000000, 0.0009823100000000, -0.0011128100000000 ]- atom: 4 displacement: [ -0.0050000000120778, 0.0086602540308713, 0.0000000000000000 ] forces: - [ -0.0022152600000000, 0.0013416700000000, 0.0006062500000000 ] - [ 0.0004549200000000, -0.0000031400000000, -0.0001357600000000 ] - [ 0.0014610800000000, -0.0035330800000000, -0.0011463700000000 ] - [ 0.2206323000000000, -0.0631570700000000, 0.0271556700000000 ] - [ -0.0001611700000000, 0.0002540000000000, -0.0002489000000000 ] - [ -0.0005457300000000, -0.0000187900000000, -0.0000246300000000 ] - [ -0.0005108000000000, 0.0011289000000000, 0.0001104600000000 ] - [ -0.0002171200000000, -0.0004841500000000, 0.0001209800000000 ] - [ -0.0002863500000000, 0.0003113000000000, -0.0004784100000000 ] - [ -0.0003583600000000, 0.0002776700000000, 0.0001781900000000 ] - [ -0.0015235000000000, 0.0007332700000000, 0.0004516700000000 ] - [ 0.0242608700000000, -0.0025704600000000, 0.0032276700000000 ] - [ -0.0000279400000000, 0.0000247500000000, -0.0001898700000000 ] - [ 0.0008016200000000, 0.0006303400000000, -0.0001660500000000 ] - [ 0.0000352900000000, 0.0000461800000000, 0.0001318400000000 ] - [ 0.0002901000000000, -0.0003895800000000, -0.0001650000000000 ] - [ 0.0004216200000000, 0.0003025400000000, -0.0000443600000000 ] - [ -0.0033465000000000, 0.0016996000000000, 0.0011121500000000 ] - [ -0.0003380400000000, 0.0003628300000000, -0.0000434500000000 ] - [ -0.0000105300000000, -0.0004617900000000, 0.0000148800000000 ] - [ -0.0000761600000000, -0.0000029300000000, -0.0001027200000000 ] - [ 0.0004192000000000, 0.0001462400000000, -0.0001422100000000 ] - [ -0.0002022400000000, 0.0000267100000000, -0.0000148700000000 ] - [ -0.0000307200000000, -0.0000139000000000, 0.0001477600000000 ] - [ 0.0000367300000000, 0.0003051600000000, 0.0002248200000000 ] - [ -0.0001927600000000, -0.0002805400000000, 0.0000676200000000 ] - [ -0.0002985900000000, 0.0004812500000000, 0.0001495400000000 ] - [ 0.0000987800000000, -0.0001749000000000, -0.0002209000000000 ] - [ -0.0003925500000000, 0.0003352500000000, 0.0000729800000000 ] - [ 0.0020680700000000, -0.0007967300000000, 0.0016130400000000 ] - [ 0.0004511100000000, -0.0004916300000000, 0.0001230400000000 ] - [ 0.0000981600000000, 0.0002619000000000, 0.0001651000000000 ] - [ -0.0000147400000000, -0.0000180600000000, -0.0000444800000000 ] - [ 0.0002430900000000, -0.0007421100000000, -0.0001886300000000 ] - [ 0.0011292600000000, 0.0000548300000000, -0.0005085400000000 ] - [ 0.0004323800000000, 0.0007009300000000, 0.0003606700000000 ] - [ -0.0011551400000000, 0.0018946400000000, -0.0018419100000000 ] - [ -0.0068137600000000, 0.0058145900000000, 0.0052482500000000 ] - [ -0.0015471400000000, -0.0004825400000000, 0.0000437700000000 ] - [ 0.0000406300000000, -0.0000204800000000, 0.0000096200000000 ] - [ 0.0007883400000000, -0.0001993300000000, 0.0002848800000000 ] - [ 0.0005501600000000, -0.0002733900000000, -0.0004094100000000 ] - [ 0.0004754800000000, 0.0001823800000000, -0.0004731000000000 ] - [ 0.0002773500000000, 0.0004558800000000, 0.0003029500000000 ] - [ -0.0003123800000000, 0.0004992900000000, 0.0013088800000000 ] - [ 0.0016651400000000, 0.0009368500000000, -0.0005544700000000 ] - [ 0.0001305800000000, -0.0001316400000000, -0.0001603600000000 ] - [ 0.0003430800000000, -0.0004403600000000, -0.0009337800000000 ] - [ 0.0002570700000000, 0.0004914000000000, 0.0005202100000000 ] - [ -0.0007892400000000, 0.0008028200000000, 0.0000786400000000 ] - [ -0.0001566400000000, -0.0007457000000000, 0.0000567100000000 ] - [ -0.0005407700000000, 0.0003369700000000, -0.0002274200000000 ] - [ 0.0001909700000000, -0.0000303300000000, 0.0003171900000000 ] - [ 0.0004372500000000, -0.0006177600000000, -0.0004094100000000 ] - [ -0.0001239700000000, 0.0000357600000000, 0.0000048400000000 ] - [ 0.0023111200000000, -0.0036316800000000, -0.0015043600000000 ] - [ -0.0007379500000000, 0.0000249400000000, -0.0003024900000000 ] - [ 0.0005236400000000, 0.0001045600000000, -0.0001453700000000 ] - [ 0.0002074100000000, -0.0003644100000000, 0.0002903100000000 ] - [ 0.0006142400000000, -0.0010087100000000, 0.0008467300000000 ] - [ -0.0001778600000000, 0.0005083300000000, -0.0000529600000000 ] - [ -0.0000124200000000, -0.0005805300000000, 0.0002345700000000 ] - [ 0.0085774700000000, 0.0033011900000000, 0.0006517600000000 ] - [ 0.0001815000000000, -0.0000142600000000, -0.0001011500000000 ] - [ -0.2461730800000000, 0.0575383200000000, -0.0346440600000000 ] - [ -0.0007567300000000, -0.0005240700000000, -0.0002176700000000 ] - [ -0.0004801800000000, -0.0005536700000000, 0.0001814600000000 ] - [ 0.0029394800000000, -0.0002625900000000, -0.0005361500000000 ] - [ 0.0000006700000000, 0.0032682800000000, 0.0009292600000000 ] - [ -0.0007780800000000, -0.0002600300000000, 0.0003593300000000 ] - [ -0.0010739900000000, -0.0022027800000000, -0.0003697100000000 ] - [ -0.0014678100000000, -0.0001384100000000, -0.0009547300000000 ]- atom: 4 displacement: [ 0.0050000000120778, -0.0086602540308713, 0.0000000000000000 ] forces: - [ 0.0022011900000000, -0.0013462500000000, -0.0005860500000000 ] - [ -0.0004506800000000, -0.0000016000000000, 0.0001278500000000 ] - [ -0.0014703800000000, 0.0035077900000000, 0.0011130600000000 ] - [ -0.2300011900000000, 0.0598179100000000, -0.0290571700000000 ] - [ 0.0002230400000000, -0.0003062600000000, 0.0004835500000000 ] - [ -0.0005361300000000, 0.0000284000000000, -0.0001771200000000 ] - [ -0.0005634700000000, -0.0011237900000000, 0.0000922900000000 ] - [ -0.0003268400000000, -0.0004366100000000, 0.0000788200000000 ] - [ 0.0002959200000000, -0.0002200600000000, 0.0007073000000000 ] - [ 0.0002829700000000, -0.0002481800000000, -0.0004048900000000 ] - [ 0.0015943000000000, -0.0006862000000000, -0.0007386100000000 ] - [ -0.0235090700000000, 0.0024875100000000, -0.0030853400000000 ] - [ 0.0000974800000000, 0.0000285800000000, -0.0000412500000000 ] - [ -0.0002758300000000, 0.0003020500000000, -0.0000332900000000 ] - [ 0.0000442800000000, -0.0000193200000000, 0.0001002800000000 ] - [ 0.0002448700000000, -0.0005419800000000, -0.0000359800000000 ] - [ 0.0001227500000000, 0.0006191000000000, 0.0002418000000000 ] - [ 0.0033721300000000, -0.0017624700000000, -0.0008953700000000 ] - [ -0.0001977300000000, 0.0005691800000000, -0.0001578700000000 ] - [ 0.0005558400000000, -0.0004695300000000, 0.0001871100000000 ] - [ 0.0000055400000000, -0.0000500600000000, -0.0001277500000000 ] - [ 0.0006615400000000, -0.0001555400000000, -0.0000619800000000 ] - [ 0.0001411200000000, 0.0000259100000000, 0.0002473800000000 ] - [ -0.0000483800000000, -0.0000114500000000, 0.0000855600000000 ] - [ -0.0000527400000000, -0.0002243100000000, -0.0004607200000000 ] - [ 0.0002074400000000, 0.0002062200000000, -0.0002988900000000 ] - [ -0.0002498500000000, 0.0004501300000000, 0.0000524400000000 ] - [ -0.0001111600000000, -0.0001123600000000, 0.0002244300000000 ] - [ -0.0007722300000000, 0.0003332000000000, -0.0000731100000000 ] - [ -0.0008890800000000, 0.0014639600000000, -0.0016144200000000 ] - [ -0.0001816800000000, 0.0003386600000000, -0.0001213600000000 ] - [ -0.0000837200000000, 0.0000205000000000, -0.0001568400000000 ] - [ -0.0002509800000000, 0.0001674800000000, 0.0000408900000000 ] - [ -0.0002312100000000, -0.0006282300000000, 0.0001828400000000 ] - [ 0.0000388400000000, -0.0007265200000000, 0.0005075500000000 ] - [ -0.0004382900000000, 0.0006665000000000, -0.0003629400000000 ] - [ 0.0013993700000000, -0.0017628800000000, 0.0018535300000000 ] - [ 0.0055402500000000, -0.0064419500000000, -0.0051952000000000 ] - [ 0.0012914800000000, 0.0003333000000000, -0.0000277700000000 ] - [ -0.0000405400000000, 0.0000194800000000, -0.0000170000000000 ] - [ -0.0007861000000000, 0.0001769800000000, -0.0002864600000000 ] - [ -0.0005443400000000, 0.0002312100000000, 0.0004375000000000 ] - [ 0.0006698900000000, 0.0002082000000000, -0.0003865700000000 ] - [ 0.0004683800000000, 0.0004694800000000, 0.0001320000000000 ] - [ 0.0000735100000000, 0.0006850500000000, -0.0004397900000000 ] - [ -0.0012198600000000, 0.0001632400000000, 0.0001088200000000 ] - [ -0.0003639500000000, -0.0002807900000000, 0.0001591600000000 ] - [ 0.0005563400000000, -0.0003679900000000, 0.0000619200000000 ] - [ 0.0006343200000000, 0.0003257000000000, 0.0003531000000000 ] - [ 0.0003531200000000, 0.0003070400000000, 0.0003533200000000 ] - [ -0.0000678800000000, 0.0011505200000000, -0.0000620400000000 ] - [ -0.0003616600000000, 0.0004729800000000, -0.0006414500000000 ] - [ 0.0002760100000000, 0.0000395300000000, -0.0003126900000000 ] - [ 0.0002992300000000, -0.0003033400000000, -0.0000321500000000 ] - [ -0.0003398400000000, -0.0000468500000000, -0.0000026000000000 ] - [ -0.0011428300000000, 0.0032257600000000, 0.0023453500000000 ] - [ -0.0004375500000000, -0.0002053400000000, -0.0001306200000000 ] - [ 0.0006570000000000, 0.0000803200000000, -0.0002802500000000 ] - [ 0.0002236900000000, -0.0007384400000000, 0.0001471700000000 ] - [ -0.0017795000000000, 0.0011936400000000, -0.0004153800000000 ] - [ -0.0005580200000000, 0.0004140600000000, -0.0003830800000000 ] - [ 0.0002528300000000, -0.0006007700000000, 0.0006303400000000 ] - [ -0.0081753100000000, -0.0019701000000000, -0.0014764000000000 ] - [ 0.0000556200000000, 0.0004274100000000, 0.0001044800000000 ] - [ 0.2554077700000000, -0.0556400100000000, 0.0363848700000000 ] - [ -0.0003909400000000, 0.0001423400000000, -0.0006451400000000 ] - [ -0.0002725200000000, -0.0003744000000000, 0.0002477000000000 ] - [ -0.0017332700000000, 0.0000814500000000, 0.0009603200000000 ] - [ -0.0011531000000000, -0.0029076600000000, -0.0000727300000000 ] - [ -0.0001230000000000, -0.0005487400000000, 0.0005098700000000 ] - [ 0.0006562200000000, 0.0011224300000000, -0.0000569800000000 ] - [ 0.0012265200000000, -0.0010432000000000, 0.0000926700000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004118500000000, -0.0002191100000000, -0.0004530000000000 ] - [ -0.0000904800000000, -0.0002543300000000, 0.0013505100000000 ] - [ 0.0014278900000000, 0.0018368000000000, -0.0000208600000000 ] - [ -0.0537046900000000, 0.0000466000000000, -0.0264958200000000 ] - [ 0.0003839000000000, -0.0004147300000000, 0.0003322900000000 ] - [ -0.0006410200000000, -0.0000109200000000, -0.0000430900000000 ] - [ -0.0007303200000000, -0.0001060300000000, -0.0001518100000000 ] - [ -0.0002929200000000, -0.0004470700000000, 0.0001507500000000 ] - [ 0.0001303500000000, -0.0000576700000000, -0.0001997000000000 ] - [ 0.0000240200000000, -0.0001757100000000, -0.0001512200000000 ] - [ 0.0008683500000000, 0.0019547900000000, -0.0014097300000000 ] - [ 0.0057919300000000, -0.0005977900000000, 0.0023403100000000 ] - [ 0.0002221600000000, 0.0000481400000000, 0.0001299900000000 ] - [ 0.0002168900000000, 0.0005140300000000, -0.0003032900000000 ] - [ -0.0000040200000000, -0.0000437800000000, 0.0002226900000000 ] - [ 0.0001899900000000, -0.0006566200000000, -0.0000426800000000 ] - [ 0.0001270600000000, 0.0004790900000000, 0.0005659200000000 ] - [ -0.0025846200000000, -0.0005048900000000, -0.0016109300000000 ] - [ -0.0003075000000000, 0.0004353100000000, -0.0000642100000000 ] - [ 0.0004409300000000, -0.0004628700000000, 0.0001080200000000 ] - [ -0.0000850100000000, -0.0000371400000000, -0.0000256200000000 ] - [ 0.0006167400000000, -0.0001145300000000, -0.0000641500000000 ] - [ 0.0000131000000000, 0.0000411000000000, 0.0002078000000000 ] - [ -0.0000634300000000, 0.0000718900000000, 0.0002332900000000 ] - [ -0.0003527500000000, 0.0002358600000000, -0.0000318900000000 ] - [ 0.0000502800000000, -0.0000973700000000, -0.0003048800000000 ] - [ -0.0002962000000000, 0.0005341900000000, 0.0001286700000000 ] - [ 0.0001373100000000, -0.0000876000000000, 0.0002123500000000 ] - [ -0.0005972400000000, 0.0003085200000000, 0.0000617900000000 ] - [ 0.0001530900000000, 0.0012157500000000, -0.0008712700000000 ] - [ -0.0001630000000000, -0.0010734000000000, 0.0015143100000000 ] - [ 0.0000127100000000, 0.0003284900000000, 0.0001727900000000 ] - [ -0.0000836200000000, 0.0000960800000000, 0.0001152400000000 ] - [ -0.0001479500000000, -0.0005558500000000, 0.0002266100000000 ] - [ 0.0009273400000000, -0.0007695300000000, 0.0004361300000000 ] - [ -0.0002323800000000, 0.0007967200000000, 0.0001582100000000 ] - [ -0.0001810500000000, 0.0002131400000000, -0.0006608800000000 ] - [ -0.0018247600000000, -0.0045742100000000, -0.0038922400000000 ] - [ 0.0001959400000000, 0.0005714400000000, -0.0003561600000000 ] - [ -0.0000383900000000, -0.0000088800000000, -0.0002181300000000 ] - [ 0.0001766800000000, 0.0011802600000000, 0.0016202900000000 ] - [ 0.0001126800000000, -0.0014223400000000, 0.0010917700000000 ] - [ 0.0006238700000000, 0.0002546700000000, -0.0006412600000000 ] - [ 0.0003351800000000, 0.0004239400000000, -0.0001344900000000 ] - [ -0.0003004300000000, 0.0007582200000000, 0.0002546900000000 ] - [ -0.0003124400000000, 0.0005928000000000, 0.0001284400000000 ] - [ -0.0001218400000000, -0.0002563500000000, -0.0000176700000000 ] - [ 0.0005321000000000, -0.0005125100000000, -0.0004390200000000 ] - [ 0.0005494700000000, 0.0003271800000000, 0.0002097800000000 ] - [ -0.0006741800000000, 0.0007741000000000, -0.0009472300000000 ] - [ -0.0000304100000000, 0.0002881100000000, 0.0003650000000000 ] - [ -0.0003380900000000, 0.0005014100000000, -0.0005109500000000 ] - [ 0.0001403100000000, 0.0002806700000000, -0.0006152100000000 ] - [ 0.0003041000000000, -0.0004733300000000, -0.0001899600000000 ] - [ -0.0002011700000000, 0.0000166100000000, -0.0001213500000000 ] - [ 0.0007885600000000, 0.0015983000000000, 0.0022956500000000 ] - [ -0.0001502500000000, 0.0003425000000000, -0.0009614000000000 ] - [ 0.0005544200000000, 0.0001308000000000, -0.0004117000000000 ] - [ 0.0001431000000000, -0.0006789700000000, 0.0001947300000000 ] - [ -0.0004221000000000, -0.0000249800000000, 0.0006669300000000 ] - [ -0.0004180600000000, 0.0004265100000000, -0.0002736100000000 ] - [ 0.0000697700000000, -0.0007099900000000, 0.0004816700000000 ] - [ -0.0024235100000000, 0.0026570600000000, 0.0059173100000000 ] - [ 0.0001615900000000, 0.0002900200000000, -0.0000429700000000 ] - [ 0.0538540200000000, -0.0014399600000000, 0.0193654100000000 ] - [ -0.0007222500000000, 0.0001537900000000, -0.0007595400000000 ] - [ -0.0003970000000000, -0.0005563800000000, 0.0000020000000000 ] - [ -0.0006029200000000, -0.0001029000000000, 0.0005936700000000 ] - [ -0.0010787400000000, -0.0006693200000000, 0.0006516200000000 ] - [ -0.0002929400000000, -0.0005587100000000, 0.0000424800000000 ] - [ -0.0000736900000000, -0.0011354600000000, 0.0007649200000000 ] - [ 0.0002937000000000, -0.0009136500000000, 0.0001239200000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004096900000000, 0.0002190300000000, 0.0004323200000000 ] - [ 0.0000910200000000, 0.0002581000000000, -0.0013548300000000 ] - [ -0.0014412200000000, -0.0018357300000000, 0.0000515100000000 ] - [ 0.0562644100000000, -0.0013209500000000, 0.0280649900000000 ] - [ -0.0003202600000000, 0.0003549200000000, -0.0000963700000000 ] - [ -0.0004391200000000, 0.0000192300000000, -0.0001611200000000 ] - [ -0.0003455400000000, 0.0000990100000000, 0.0003521200000000 ] - [ -0.0002531300000000, -0.0004733800000000, 0.0000482800000000 ] - [ -0.0001191600000000, 0.0001459000000000, 0.0004358600000000 ] - [ -0.0000993900000000, 0.0002001700000000, -0.0000895700000000 ] - [ -0.0007535000000000, -0.0019732200000000, 0.0011384100000000 ] - [ -0.0046510400000000, 0.0006590800000000, -0.0022387700000000 ] - [ -0.0001490000000000, 0.0000047000000000, -0.0003581200000000 ] - [ 0.0003076200000000, 0.0004166400000000, 0.0001037000000000 ] - [ 0.0000835800000000, 0.0000703100000000, 0.0000097100000000 ] - [ 0.0003449100000000, -0.0002785900000000, -0.0001601600000000 ] - [ 0.0004157800000000, 0.0004417000000000, -0.0003621600000000 ] - [ 0.0025881800000000, 0.0003706000000000, 0.0018402300000000 ] - [ -0.0002297300000000, 0.0004963200000000, -0.0001380800000000 ] - [ 0.0001051300000000, -0.0004701300000000, 0.0000956000000000 ] - [ 0.0000136700000000, -0.0000160000000000, -0.0002040400000000 ] - [ 0.0004642600000000, 0.0001079000000000, -0.0001385000000000 ] - [ -0.0000713700000000, 0.0000149600000000, 0.0000252900000000 ] - [ -0.0000158800000000, -0.0000990600000000, -0.0000011700000000 ] - [ 0.0003326800000000, -0.0001541100000000, -0.0002012000000000 ] - [ -0.0000300900000000, 0.0000135200000000, 0.0000706500000000 ] - [ -0.0002503000000000, 0.0003979300000000, 0.0000748000000000 ] - [ -0.0001433000000000, -0.0001934900000000, -0.0002073600000000 ] - [ -0.0005637900000000, 0.0003700400000000, -0.0000557300000000 ] - [ 0.0010338900000000, -0.0005458900000000, 0.0008785200000000 ] - [ 0.0004237600000000, 0.0009271700000000, -0.0015258000000000 ] - [ -0.0000052200000000, -0.0000434000000000, -0.0001695500000000 ] - [ -0.0001794700000000, 0.0000597000000000, -0.0001127300000000 ] - [ 0.0001643900000000, -0.0008088900000000, -0.0002341900000000 ] - [ 0.0002244800000000, 0.0000931100000000, -0.0004304000000000 ] - [ 0.0002126000000000, 0.0005737200000000, -0.0001662300000000 ] - [ 0.0004125700000000, -0.0000519400000000, 0.0006408900000000 ] - [ 0.0006898900000000, 0.0038859000000000, 0.0038639500000000 ] - [ -0.0004329300000000, -0.0007301600000000, 0.0003673000000000 ] - [ 0.0000372300000000, 0.0000087200000000, 0.0002095200000000 ] - [ -0.0001847000000000, -0.0011593900000000, -0.0016082300000000 ] - [ -0.0001263700000000, 0.0014138900000000, -0.0010718300000000 ] - [ 0.0005192900000000, 0.0001272700000000, -0.0002213800000000 ] - [ 0.0004058500000000, 0.0004963600000000, 0.0005685500000000 ] - [ 0.0000690600000000, 0.0004274600000000, 0.0005983200000000 ] - [ 0.0007320300000000, 0.0005102100000000, -0.0005680800000000 ] - [ -0.0001176000000000, -0.0001567200000000, 0.0000184100000000 ] - [ 0.0003720400000000, -0.0002952400000000, -0.0004244500000000 ] - [ 0.0003396500000000, 0.0004864500000000, 0.0006637300000000 ] - [ 0.0002535900000000, 0.0003407600000000, 0.0013848300000000 ] - [ -0.0001982300000000, 0.0001340400000000, -0.0003672800000000 ] - [ -0.0005656100000000, 0.0003055700000000, -0.0003516800000000 ] - [ 0.0003320200000000, -0.0002648500000000, 0.0006123600000000 ] - [ 0.0004353400000000, -0.0004474800000000, -0.0002443800000000 ] - [ -0.0002687600000000, -0.0000274300000000, 0.0001231400000000 ] - [ 0.0003522900000000, -0.0019555600000000, -0.0014174100000000 ] - [ -0.0010213400000000, -0.0005245900000000, 0.0005297500000000 ] - [ 0.0006220200000000, 0.0000504100000000, -0.0000192200000000 ] - [ 0.0002872500000000, -0.0004285500000000, 0.0002359900000000 ] - [ -0.0007304400000000, 0.0002016100000000, -0.0002174600000000 ] - [ -0.0003250200000000, 0.0004913000000000, -0.0001616500000000 ] - [ 0.0001664700000000, -0.0004741700000000, 0.0003746100000000 ] - [ 0.0026118500000000, -0.0014964300000000, -0.0068851700000000 ] - [ 0.0000772100000000, 0.0001272000000000, 0.0000440700000000 ] - [ -0.0568019500000000, 0.0013319500000000, -0.0209224400000000 ] - [ -0.0004189700000000, -0.0005315700000000, -0.0001080300000000 ] - [ -0.0003511500000000, -0.0003709300000000, 0.0004296500000000 ] - [ 0.0017815700000000, -0.0000790300000000, -0.0001547200000000 ] - [ -0.0000631800000000, 0.0010652200000000, 0.0002270100000000 ] - [ -0.0005987900000000, -0.0002540500000000, 0.0008261400000000 ] - [ -0.0003513700000000, 0.0000118200000000, -0.0012002700000000 ] - [ -0.0005409500000000, -0.0002689500000000, -0.0009904600000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002072300000000, 0.0013128100000000, 0.0013619300000000 ] - [ 0.0000434100000000, -0.0007231700000000, -0.0005023700000000 ] - [ 0.0005460800000000, -0.0001370200000000, -0.0008523900000000 ] - [ -0.0007468600000000, -0.0009708900000000, 0.0002548500000000 ] - [ -0.2362800700000000, -0.0533801500000000, 0.1313697000000000 ] - [ -0.0005925900000000, 0.0000638700000000, -0.0001703800000000 ] - [ -0.0008971100000000, -0.0004960100000000, 0.0001006900000000 ] - [ 0.0001114000000000, -0.0011213600000000, 0.0002897900000000 ] - [ -0.0000406000000000, 0.0001791200000000, -0.0005343700000000 ] - [ 0.0028717500000000, -0.0022887000000000, -0.0012283400000000 ] - [ -0.0100834300000000, 0.0015814500000000, 0.0038175100000000 ] - [ 0.0007032100000000, 0.0004514500000000, 0.0000701100000000 ] - [ -0.0034335300000000, -0.0002120900000000, -0.0018727300000000 ] - [ 0.0009125700000000, 0.0006461900000000, -0.0001389600000000 ] - [ -0.0000606100000000, 0.0000827200000000, -0.0001494200000000 ] - [ 0.0034116700000000, 0.0035427500000000, -0.0009996200000000 ] - [ 0.0016428600000000, -0.0047876500000000, 0.0013699400000000 ] - [ -0.0001385300000000, -0.0001343500000000, -0.0003910800000000 ] - [ 0.0001013800000000, 0.0010318500000000, -0.0002524600000000 ] - [ 0.0003198500000000, -0.0004466200000000, 0.0000503500000000 ] - [ -0.0001797300000000, -0.0000500100000000, 0.0010795900000000 ] - [ 0.0005175700000000, 0.0000140600000000, -0.0001612800000000 ] - [ 0.0200637700000000, 0.0047980800000000, -0.0138553000000000 ] - [ 0.0000163400000000, -0.0002054600000000, -0.0000470200000000 ] - [ -0.0002362200000000, -0.0002028000000000, -0.0003969400000000 ] - [ 0.0001649300000000, 0.0001400000000000, -0.0003697100000000 ] - [ -0.0002711600000000, 0.0005372900000000, -0.0000844900000000 ] - [ -0.0015953000000000, 0.0005379300000000, 0.0015663800000000 ] - [ -0.0004989400000000, 0.0002389600000000, -0.0002018800000000 ] - [ 0.0009657600000000, 0.0003757400000000, 0.0002164600000000 ] - [ 0.0004396200000000, 0.0001765700000000, -0.0006444800000000 ] - [ 0.0000545300000000, -0.0009576800000000, 0.0003264700000000 ] - [ -0.0001269400000000, -0.0002078200000000, -0.0003340400000000 ] - [ 0.0019042000000000, -0.0003896800000000, -0.0011921000000000 ] - [ 0.0008762600000000, -0.0002089100000000, -0.0003292700000000 ] - [ 0.0020190900000000, 0.0003484200000000, 0.0016635500000000 ] - [ 0.0005278500000000, 0.0001890900000000, 0.0006033700000000 ] - [ -0.0002571800000000, -0.0003726300000000, -0.0000629400000000 ] - [ 0.0005023000000000, -0.0003026600000000, -0.0004813200000000 ] - [ 0.0015146000000000, 0.0000507000000000, 0.0006659500000000 ] - [ 0.0000864700000000, -0.0000005400000000, 0.0005087900000000 ] - [ 0.2250759100000000, 0.0446621100000000, -0.1285181500000000 ] - [ 0.0005465300000000, 0.0002745400000000, -0.0002308300000000 ] - [ 0.0013097400000000, 0.0006476300000000, -0.0002135800000000 ] - [ -0.0003724000000000, 0.0004933400000000, 0.0007174000000000 ] - [ -0.0001215700000000, 0.0007363800000000, 0.0002432600000000 ] - [ -0.0000863300000000, -0.0002732300000000, 0.0003067700000000 ] - [ -0.0008609400000000, -0.0006546800000000, -0.0011705600000000 ] - [ -0.0006555500000000, 0.0006894500000000, 0.0007731300000000 ] - [ -0.0002502400000000, 0.0003643400000000, 0.0006444900000000 ] - [ -0.0011855900000000, 0.0014394300000000, 0.0015350400000000 ] - [ -0.0019461300000000, -0.0017870000000000, -0.0006889600000000 ] - [ -0.0027431800000000, 0.0054108300000000, 0.0072133000000000 ] - [ 0.0015379600000000, 0.0009469800000000, -0.0011377700000000 ] - [ -0.0019726700000000, 0.0000206100000000, -0.0010022800000000 ] - [ 0.0005541000000000, 0.0000510900000000, 0.0002485100000000 ] - [ -0.0008086600000000, -0.0000272700000000, 0.0002959100000000 ] - [ 0.0006728700000000, 0.0002348900000000, -0.0000159600000000 ] - [ 0.0001095700000000, -0.0003529900000000, 0.0005514400000000 ] - [ -0.0002983000000000, -0.0000072100000000, -0.0003531200000000 ] - [ -0.0000396200000000, -0.0009131600000000, -0.0011476300000000 ] - [ 0.0000651700000000, -0.0005583800000000, 0.0006613700000000 ] - [ 0.0000191300000000, 0.0007065100000000, -0.0002543300000000 ] - [ 0.0002561600000000, 0.0002257400000000, 0.0004489400000000 ] - [ 0.0018862200000000, -0.0011137200000000, 0.0011260000000000 ] - [ -0.0006623000000000, -0.0002828700000000, -0.0001907400000000 ] - [ -0.0005498300000000, 0.0001396500000000, -0.0002647700000000 ] - [ -0.0001737300000000, -0.0006774100000000, 0.0003997900000000 ] - [ -0.0007880200000000, -0.0000866600000000, 0.0001388300000000 ] - [ -0.0022898900000000, 0.0020707000000000, 0.0004190800000000 ] - [ -0.0002605900000000, -0.0004935600000000, -0.0003186500000000 ] - [ -0.0006392100000000, -0.0005889000000000, -0.0002784300000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002162100000000, -0.0013207800000000, -0.0013962500000000 ] - [ -0.0000419600000000, 0.0007333200000000, 0.0005114600000000 ] - [ -0.0005559600000000, 0.0001372300000000, 0.0008787800000000 ] - [ 0.0002348000000000, 0.0000396800000000, -0.0004532000000000 ] - [ 0.2266672900000000, 0.0503570900000000, -0.1211046900000000 ] - [ -0.0004869500000000, -0.0000575400000000, -0.0000309800000000 ] - [ -0.0001721100000000, 0.0005047300000000, 0.0000990500000000 ] - [ -0.0006652800000000, 0.0002063500000000, -0.0000934200000000 ] - [ 0.0000511900000000, -0.0000935500000000, 0.0007735500000000 ] - [ -0.0029371800000000, 0.0023940700000000, 0.0010553100000000 ] - [ 0.0099578800000000, -0.0017215100000000, -0.0037839000000000 ] - [ 0.0003662700000000, -0.0004600800000000, 0.0001295500000000 ] - [ 0.0035658200000000, 0.0002704100000000, 0.0016721300000000 ] - [ -0.0004021500000000, 0.0002847600000000, -0.0000579600000000 ] - [ 0.0001411000000000, -0.0000605200000000, 0.0003885900000000 ] - [ -0.0029472700000000, -0.0045710200000000, 0.0008242300000000 ] - [ -0.0011467600000000, 0.0058312100000000, -0.0012172200000000 ] - [ 0.0001287300000000, 0.0000463800000000, 0.0006272600000000 ] - [ -0.0006503800000000, -0.0001049100000000, 0.0000436700000000 ] - [ 0.0002242800000000, -0.0004860600000000, 0.0001535600000000 ] - [ 0.0001130300000000, -0.0000030900000000, -0.0013162900000000 ] - [ 0.0005628000000000, -0.0000211000000000, -0.0000402700000000 ] - [ -0.0196439700000000, -0.0045747400000000, 0.0137896200000000 ] - [ -0.0000953000000000, 0.0001851400000000, 0.0002846500000000 ] - [ 0.0002236000000000, 0.0002910900000000, 0.0001718500000000 ] - [ -0.0001521000000000, -0.0002270300000000, 0.0001433800000000 ] - [ -0.0002746800000000, 0.0003937400000000, 0.0002914400000000 ] - [ 0.0016075600000000, -0.0008344400000000, -0.0015877800000000 ] - [ -0.0006649100000000, 0.0004393000000000, 0.0002110000000000 ] - [ 0.0002166500000000, 0.0003045100000000, -0.0002187200000000 ] - [ -0.0001845800000000, -0.0003416200000000, 0.0006634000000000 ] - [ -0.0000649800000000, 0.0012490900000000, -0.0003392400000000 ] - [ -0.0001368000000000, 0.0003681300000000, 0.0003429400000000 ] - [ -0.0019199400000000, -0.0009849500000000, 0.0012025400000000 ] - [ 0.0002791600000000, -0.0004707700000000, 0.0003410000000000 ] - [ -0.0020683400000000, 0.0010290200000000, -0.0016974100000000 ] - [ -0.0002859700000000, -0.0000403000000000, -0.0006104100000000 ] - [ -0.0009383700000000, -0.0003024400000000, 0.0000685800000000 ] - [ -0.0007547900000000, 0.0001531000000000, 0.0004861400000000 ] - [ -0.0015434700000000, -0.0000523800000000, -0.0006897400000000 ] - [ -0.0000872700000000, 0.0000011000000000, -0.0005110500000000 ] - [ -0.2157532000000000, -0.0416816000000000, 0.1187637500000000 ] - [ 0.0005968500000000, 0.0001095700000000, -0.0006357500000000 ] - [ -0.0005828700000000, 0.0002696600000000, 0.0006591200000000 ] - [ 0.0001422300000000, 0.0006951000000000, 0.0001345200000000 ] - [ 0.0005528900000000, 0.0003669800000000, -0.0006893600000000 ] - [ -0.0001498300000000, -0.0001348300000000, -0.0003153800000000 ] - [ 0.0017836500000000, -0.0001530900000000, 0.0003185400000000 ] - [ 0.0015590500000000, 0.0001258800000000, 0.0000967000000000 ] - [ -0.0001790200000000, 0.0007561000000000, -0.0002282800000000 ] - [ 0.0009767100000000, -0.0010548000000000, -0.0015647500000000 ] - [ 0.0010669900000000, 0.0026352700000000, -0.0001662200000000 ] - [ 0.0033413200000000, -0.0055419600000000, -0.0074971600000000 ] - [ -0.0007989500000000, -0.0018906700000000, 0.0007231500000000 ] - [ 0.0015224300000000, -0.0000397000000000, 0.0010364900000000 ] - [ 0.0005967000000000, -0.0004412500000000, 0.0006185100000000 ] - [ -0.0003527700000000, -0.0001512100000000, -0.0007465200000000 ] - [ 0.0004999500000000, -0.0000549400000000, -0.0004204900000000 ] - [ 0.0003216100000000, -0.0007549100000000, -0.0001236600000000 ] - [ -0.0008695700000000, 0.0001758000000000, 0.0007981700000000 ] - [ -0.0007058800000000, 0.0018488200000000, 0.0007291400000000 ] - [ 0.0001695800000000, -0.0006275400000000, 0.0001915200000000 ] - [ 0.0002341300000000, 0.0004745900000000, -0.0006183500000000 ] - [ -0.0000213700000000, 0.0001870100000000, -0.0004588500000000 ] - [ -0.0016699300000000, 0.0007181000000000, -0.0011463100000000 ] - [ -0.0004800700000000, -0.0000939800000000, -0.0006808800000000 ] - [ -0.0001880700000000, -0.0010664200000000, 0.0007071900000000 ] - [ 0.0013501900000000, 0.0005109600000000, 0.0000299800000000 ] - [ -0.0003613000000000, 0.0004665700000000, 0.0007350800000000 ] - [ 0.0014300600000000, -0.0029308900000000, 0.0004513400000000 ] - [ -0.0001671900000000, -0.0006134100000000, -0.0001187600000000 ] - [ 0.0004007700000000, -0.0005998100000000, -0.0005876800000000 ]- atom: 5 displacement: [ -0.0050000000120778, 0.0086602540308713, 0.0000000000000000 ] forces: - [ 0.0014941800000000, 0.0008088300000000, -0.0003243100000000 ] - [ -0.0008262900000000, 0.0008739300000000, 0.0000269600000000 ] - [ -0.0001578600000000, 0.0000202200000000, 0.0006045400000000 ] - [ -0.0002572700000000, -0.0000729700000000, -0.0006098700000000 ] - [ 0.0713208500000000, -0.0308400200000000, -0.0294218200000000 ] - [ -0.0005123300000000, -0.0000074400000000, -0.0000578000000000 ] - [ -0.0007199900000000, 0.0001331900000000, 0.0004391700000000 ] - [ -0.0005943900000000, -0.0002544900000000, 0.0000384400000000 ] - [ -0.0000128000000000, 0.0000988200000000, 0.0002630900000000 ] - [ -0.0193952100000000, -0.0078157500000000, 0.0102215100000000 ] - [ 0.0245981900000000, 0.0026096700000000, -0.0138298300000000 ] - [ 0.0006903700000000, -0.0000391100000000, 0.0001682600000000 ] - [ 0.0020018000000000, -0.0001508400000000, 0.0012805100000000 ] - [ 0.0002121500000000, 0.0005388900000000, -0.0000881900000000 ] - [ 0.0000500900000000, -0.0001594500000000, 0.0002085500000000 ] - [ 0.0004551800000000, -0.0035760900000000, -0.0018046800000000 ] - [ -0.0013065100000000, 0.0029636000000000, 0.0009338000000000 ] - [ 0.0000867600000000, -0.0001105400000000, 0.0002885300000000 ] - [ -0.0003571600000000, 0.0003301000000000, -0.0000767800000000 ] - [ 0.0002877200000000, -0.0004751500000000, 0.0001359800000000 ] - [ 0.0000581300000000, -0.0002471500000000, -0.0007285500000000 ] - [ 0.0005678000000000, -0.0000294600000000, -0.0001249600000000 ] - [ -0.0058959300000000, 0.0000535100000000, 0.0033634100000000 ] - [ -0.0000776100000000, 0.0001183600000000, 0.0002522200000000 ] - [ 0.0000506000000000, 0.0001221900000000, 0.0000097500000000 ] - [ -0.0000210800000000, -0.0001167400000000, 0.0000036100000000 ] - [ -0.0002702600000000, 0.0004265700000000, 0.0002142700000000 ] - [ 0.0011861300000000, 0.0001810000000000, -0.0007770000000000 ] - [ -0.0006043400000000, 0.0004542600000000, 0.0001463800000000 ] - [ 0.0006408900000000, 0.0004555900000000, -0.0000014200000000 ] - [ -0.0001148600000000, -0.0002357900000000, 0.0003843100000000 ] - [ -0.0025808300000000, 0.0010053100000000, -0.0022769800000000 ] - [ -0.0002076200000000, 0.0001613000000000, 0.0001002200000000 ] - [ -0.0007064600000000, -0.0005363200000000, 0.0005247000000000 ] - [ 0.0004182700000000, -0.0002744500000000, 0.0001022700000000 ] - [ -0.0012437600000000, 0.0015304200000000, -0.0009566200000000 ] - [ 0.0007687800000000, -0.0010991900000000, 0.0007842500000000 ] - [ -0.0009055900000000, -0.0001001400000000, 0.0001924900000000 ] - [ -0.0006308200000000, 0.0004972300000000, 0.0006226400000000 ] - [ -0.0008205100000000, 0.0001648600000000, -0.0004679500000000 ] - [ -0.0000405600000000, 0.0000151300000000, -0.0001478200000000 ] - [ -0.0729349200000000, 0.0325661600000000, 0.0346331400000000 ] - [ 0.0005881000000000, 0.0000712300000000, -0.0005847400000000 ] - [ -0.0001645500000000, -0.0002005700000000, 0.0001418100000000 ] - [ -0.0000243200000000, 0.0005809900000000, 0.0003091400000000 ] - [ 0.0003527100000000, 0.0002090300000000, -0.0006083100000000 ] - [ -0.0001768700000000, -0.0002021500000000, -0.0001731700000000 ] - [ 0.0012498800000000, -0.0008519500000000, 0.0000855900000000 ] - [ 0.0009772500000000, 0.0001468600000000, 0.0003857600000000 ] - [ -0.0001438300000000, 0.0006974400000000, -0.0000713800000000 ] - [ -0.0000706100000000, 0.0010869000000000, 0.0004424800000000 ] - [ 0.0000059600000000, 0.0015022500000000, -0.0000002200000000 ] - [ 0.0033325800000000, 0.0035734600000000, -0.0054323000000000 ] - [ 0.0006126700000000, -0.0031710200000000, 0.0013951100000000 ] - [ 0.0004522900000000, 0.0000802600000000, 0.0003815300000000 ] - [ 0.0008130100000000, -0.0004508000000000, 0.0002120900000000 ] - [ -0.0003714800000000, -0.0001296900000000, -0.0005514400000000 ] - [ 0.0006348300000000, 0.0000828300000000, -0.0001878100000000 ] - [ 0.0002707500000000, -0.0006070800000000, 0.0000917800000000 ] - [ -0.0015996300000000, 0.0000567200000000, -0.0006992600000000 ] - [ -0.0012209400000000, 0.0006751300000000, 0.0003564900000000 ] - [ 0.0001200800000000, -0.0006414000000000, 0.0002503200000000 ] - [ 0.0004659000000000, 0.0004417400000000, -0.0006115300000000 ] - [ 0.0000644000000000, 0.0002695700000000, -0.0002029200000000 ] - [ -0.0014457100000000, -0.0000260200000000, 0.0000599300000000 ] - [ -0.0005063000000000, -0.0002360800000000, -0.0004163100000000 ] - [ 0.0010090300000000, -0.0005913500000000, 0.0015634600000000 ] - [ 0.0014522000000000, 0.0004325500000000, -0.0002718000000000 ] - [ -0.0007605600000000, 0.0001649500000000, 0.0005511400000000 ] - [ 0.0009980100000000, -0.0024409300000000, 0.0005876500000000 ] - [ -0.0003482400000000, 0.0001371000000000, -0.0007016900000000 ] - [ -0.0002595600000000, -0.0006480100000000, -0.0005498200000000 ]- atom: 5 displacement: [ 0.0050000000120778, -0.0086602540308713, 0.0000000000000000 ] forces: - [ -0.0015113000000000, -0.0008186800000000, 0.0002996600000000 ] - [ 0.0008351300000000, -0.0008760300000000, -0.0000167600000000 ] - [ 0.0001511400000000, -0.0000212500000000, -0.0005959000000000 ] - [ -0.0002660600000000, -0.0008608900000000, 0.0004097600000000 ] - [ -0.0702879100000000, 0.0298769100000000, 0.0294012500000000 ] - [ -0.0005673500000000, 0.0000136200000000, -0.0001446100000000 ] - [ -0.0003515900000000, -0.0001322200000000, -0.0002420800000000 ] - [ 0.0000475000000000, -0.0006550800000000, 0.0001608100000000 ] - [ 0.0000220500000000, -0.0000082900000000, -0.0000290500000000 ] - [ 0.0194939700000000, 0.0079305500000000, -0.0107566400000000 ] - [ -0.0246265500000000, -0.0026698100000000, 0.0135269600000000 ] - [ 0.0003854800000000, 0.0000397000000000, 0.0000309200000000 ] - [ -0.0019147800000000, 0.0002035200000000, -0.0015135800000000 ] - [ 0.0003087000000000, 0.0003952900000000, -0.0001071600000000 ] - [ 0.0000305200000000, 0.0001883600000000, 0.0000257300000000 ] - [ 0.0000949200000000, 0.0026233200000000, 0.0015419700000000 ] - [ 0.0018118700000000, -0.0020465700000000, -0.0006895500000000 ] - [ -0.0000942300000000, 0.0000168100000000, -0.0000594800000000 ] - [ -0.0001871700000000, 0.0005912900000000, -0.0001269800000000 ] - [ 0.0002560700000000, -0.0004572400000000, 0.0000669600000000 ] - [ -0.0001294600000000, 0.0001975200000000, 0.0004916900000000 ] - [ 0.0005117000000000, 0.0000240800000000, -0.0000768000000000 ] - [ 0.0058396200000000, 0.0000630300000000, -0.0032080700000000 ] - [ -0.0000021400000000, -0.0001458600000000, -0.0000187600000000 ] - [ -0.0000663000000000, -0.0000367100000000, -0.0002398800000000 ] - [ 0.0000364400000000, 0.0000325200000000, -0.0002345500000000 ] - [ -0.0002745200000000, 0.0005056000000000, -0.0000102500000000 ] - [ -0.0011855800000000, -0.0004635800000000, 0.0007757300000000 ] - [ -0.0005590400000000, 0.0002229800000000, -0.0001407900000000 ] - [ 0.0005451400000000, 0.0002254700000000, 0.0000009100000000 ] - [ 0.0003758500000000, 0.0000778600000000, -0.0003788200000000 ] - [ 0.0026328900000000, -0.0007266400000000, 0.0023198100000000 ] - [ -0.0000564600000000, -0.0000068800000000, -0.0000987700000000 ] - [ 0.0007149400000000, -0.0008329200000000, -0.0005264900000000 ] - [ 0.0007411900000000, -0.0004057900000000, -0.0000943400000000 ] - [ 0.0012180600000000, -0.0001669000000000, 0.0009462900000000 ] - [ -0.0005238300000000, 0.0012527800000000, -0.0007840900000000 ] - [ -0.0002889500000000, -0.0005776000000000, -0.0001883400000000 ] - [ 0.0003808800000000, -0.0006511000000000, -0.0006220800000000 ] - [ 0.0008130900000000, -0.0001664200000000, 0.0004599100000000 ] - [ 0.0000397600000000, -0.0000139600000000, 0.0001536600000000 ] - [ 0.0718650700000000, -0.0319479000000000, -0.0338643300000000 ] - [ 0.0005568100000000, 0.0003133100000000, -0.0002787500000000 ] - [ 0.0008995300000000, 0.0011188200000000, 0.0002912800000000 ] - [ -0.0002109100000000, 0.0006073800000000, 0.0005477100000000 ] - [ 0.0000781600000000, 0.0008952500000000, 0.0001656700000000 ] - [ -0.0000569700000000, -0.0002038600000000, 0.0001720200000000 ] - [ -0.0003426000000000, 0.0000543700000000, -0.0009506500000000 ] - [ -0.0000860700000000, 0.0006668200000000, 0.0004881900000000 ] - [ -0.0002863000000000, 0.0004180300000000, 0.0004973800000000 ] - [ -0.0001533600000000, -0.0006974800000000, -0.0004499300000000 ] - [ -0.0009033200000000, -0.0006865100000000, -0.0008596400000000 ] - [ -0.0028509600000000, -0.0033794100000000, 0.0053776600000000 ] - [ 0.0001213400000000, 0.0022932800000000, -0.0018536700000000 ] - [ -0.0008959700000000, -0.0001005900000000, -0.0003585200000000 ] - [ 0.0003411900000000, 0.0000660800000000, 0.0006547100000000 ] - [ -0.0007980400000000, -0.0000483900000000, 0.0001126700000000 ] - [ 0.0005426000000000, 0.0000993100000000, -0.0002427500000000 ] - [ 0.0001593900000000, -0.0004968000000000, 0.0003426000000000 ] - [ 0.0004379200000000, 0.0001090800000000, 0.0011385700000000 ] - [ 0.0004766500000000, 0.0002509400000000, -0.0007896500000000 ] - [ 0.0001176400000000, -0.0005439100000000, 0.0006081400000000 ] - [ -0.0002060400000000, 0.0007418100000000, -0.0002574800000000 ] - [ 0.0001700600000000, 0.0001395200000000, 0.0002018300000000 ] - [ 0.0016719700000000, -0.0003825400000000, -0.0000479100000000 ] - [ -0.0006390600000000, -0.0001399100000000, -0.0004536600000000 ] - [ -0.0017767600000000, -0.0003410400000000, -0.0011513200000000 ] - [ -0.0002758000000000, -0.0006026400000000, 0.0007007700000000 ] - [ -0.0003932500000000, 0.0002097500000000, 0.0003177500000000 ] - [ -0.0018908200000000, 0.0016329200000000, 0.0002792000000000 ] - [ -0.0000787600000000, -0.0012458000000000, 0.0002682500000000 ] - [ 0.0000129500000000, -0.0005407000000000, -0.0003143100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001230700000000, 0.0001386400000000, -0.0029679000000000 ] - [ 0.0001976300000000, 0.0005297600000000, 0.0009404600000000 ] - [ 0.0001614300000000, -0.0002028700000000, 0.0018758400000000 ] - [ 0.0002574700000000, -0.0005894400000000, 0.0001126800000000 ] - [ 0.1228592200000000, 0.0380981900000000, -0.1469766100000000 ] - [ -0.0005402200000000, 0.0000216900000000, 0.0000045000000000 ] - [ -0.0005233400000000, 0.0004058700000000, 0.0001849400000000 ] - [ -0.0005676000000000, -0.0000143000000000, 0.0000679100000000 ] - [ 0.0000358800000000, -0.0001296500000000, 0.0005177900000000 ] - [ -0.0103825900000000, -0.0046811200000000, 0.0094793900000000 ] - [ -0.0134947000000000, -0.0034558000000000, 0.0113351600000000 ] - [ 0.0002779200000000, -0.0003658700000000, -0.0000847300000000 ] - [ 0.0018235400000000, 0.0006230700000000, 0.0031122600000000 ] - [ -0.0000209300000000, 0.0004585800000000, -0.0000080700000000 ] - [ -0.0001350500000000, -0.0004780300000000, 0.0006753200000000 ] - [ -0.0007253000000000, -0.0037530800000000, -0.0018573200000000 ] - [ 0.0008845600000000, 0.0055231900000000, -0.0011823100000000 ] - [ -0.0001811100000000, 0.0001630100000000, 0.0006715600000000 ] - [ -0.0008641000000000, 0.0001102200000000, -0.0004206900000000 ] - [ 0.0003170600000000, -0.0005068400000000, 0.0001928300000000 ] - [ 0.0011689000000000, -0.0000143900000000, -0.0004508300000000 ] - [ 0.0005774300000000, -0.0000610800000000, 0.0000152800000000 ] - [ 0.0136451300000000, 0.0041730100000000, -0.0173786800000000 ] - [ 0.0001060500000000, 0.0006631900000000, 0.0005176600000000 ] - [ 0.0001524100000000, 0.0002805300000000, 0.0003127900000000 ] - [ -0.0001303200000000, -0.0002603000000000, 0.0002451100000000 ] - [ -0.0003848900000000, 0.0004446300000000, 0.0003485100000000 ] - [ 0.0015795200000000, -0.0001719500000000, -0.0016127100000000 ] - [ -0.0004417200000000, 0.0006333900000000, 0.0004143000000000 ] - [ 0.0008279400000000, 0.0007026200000000, 0.0001163600000000 ] - [ -0.0002962800000000, -0.0006444500000000, 0.0009139900000000 ] - [ 0.0000602100000000, 0.0000600300000000, -0.0001671900000000 ] - [ 0.0000955600000000, 0.0005451000000000, 0.0005994700000000 ] - [ -0.0010307400000000, -0.0008434400000000, 0.0005761200000000 ] - [ 0.0002484800000000, -0.0006618800000000, 0.0004861400000000 ] - [ -0.0018188600000000, 0.0007291200000000, -0.0016166400000000 ] - [ 0.0012603300000000, -0.0005829600000000, 0.0013455300000000 ] - [ -0.0006295000000000, -0.0005971900000000, -0.0000493700000000 ] - [ -0.0005694100000000, 0.0001699000000000, 0.0005388900000000 ] - [ -0.0011277900000000, -0.0001907600000000, -0.0010591600000000 ] - [ 0.0000362000000000, -0.0000259100000000, -0.0005756500000000 ] - [ -0.1202869700000000, -0.0308260900000000, 0.1424747200000000 ] - [ 0.0005330500000000, -0.0000920400000000, -0.0007839300000000 ] - [ -0.0004445500000000, -0.0002548400000000, 0.0005773500000000 ] - [ 0.0001570900000000, 0.0007869400000000, -0.0000435100000000 ] - [ 0.0003120300000000, 0.0004195200000000, -0.0007264400000000 ] - [ -0.0002860900000000, -0.0002997300000000, -0.0005926900000000 ] - [ 0.0015610300000000, 0.0000873700000000, 0.0004675700000000 ] - [ 0.0009420400000000, 0.0001913400000000, 0.0003586600000000 ] - [ -0.0001526900000000, 0.0010172900000000, -0.0005483600000000 ] - [ 0.0003458200000000, 0.0000304400000000, -0.0007918900000000 ] - [ 0.0005171600000000, 0.0019597800000000, 0.0004616200000000 ] - [ 0.0050496800000000, -0.0050715700000000, 0.0006014500000000 ] - [ 0.0002011200000000, -0.0004954100000000, 0.0014687000000000 ] - [ 0.0009192600000000, -0.0006637200000000, 0.0026677600000000 ] - [ 0.0006442100000000, -0.0002800000000000, 0.0008228000000000 ] - [ -0.0001654500000000, -0.0000282900000000, -0.0009468600000000 ] - [ 0.0002537600000000, -0.0000787500000000, -0.0006585000000000 ] - [ 0.0002124600000000, -0.0008919400000000, -0.0003461300000000 ] - [ -0.0016904500000000, -0.0010739700000000, -0.0005990000000000 ] - [ -0.0010418600000000, 0.0012378400000000, 0.0010334100000000 ] - [ -0.0000028000000000, -0.0007443100000000, -0.0001084000000000 ] - [ -0.0000823800000000, 0.0007270200000000, -0.0007279600000000 ] - [ 0.0001907000000000, 0.0003077800000000, -0.0007530100000000 ] - [ 0.0000188400000000, 0.0008123900000000, -0.0012542400000000 ] - [ -0.0004871100000000, 0.0000926300000000, -0.0008341400000000 ] - [ -0.0004417900000000, -0.0004123900000000, 0.0004412100000000 ] - [ 0.0010387500000000, 0.0003228800000000, -0.0000714100000000 ] - [ -0.0007511200000000, 0.0002255300000000, 0.0007950500000000 ] - [ 0.0011916500000000, -0.0024271000000000, 0.0004545100000000 ] - [ -0.0005610700000000, -0.0001152700000000, -0.0012522200000000 ] - [ -0.0002796800000000, -0.0007057600000000, -0.0007790700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001267200000000, -0.0001471900000000, 0.0029491900000000 ] - [ -0.0001961200000000, -0.0005229300000000, -0.0009365000000000 ] - [ -0.0001733300000000, 0.0002060800000000, -0.0018579500000000 ] - [ -0.0007751700000000, -0.0003371800000000, -0.0003139000000000 ] - [ -0.1294907800000000, -0.0396281300000000, 0.1493797200000000 ] - [ -0.0005398100000000, -0.0000135100000000, -0.0002067300000000 ] - [ -0.0005439900000000, -0.0004004900000000, 0.0000142100000000 ] - [ 0.0000176800000000, -0.0009027500000000, 0.0001267400000000 ] - [ -0.0000226700000000, 0.0002151600000000, -0.0002768300000000 ] - [ 0.0105983100000000, 0.0047897600000000, -0.0098109900000000 ] - [ 0.0138651300000000, 0.0035693000000000, -0.0116834600000000 ] - [ 0.0007957600000000, 0.0003587900000000, 0.0002894500000000 ] - [ -0.0017237700000000, -0.0005573500000000, -0.0032834400000000 ] - [ 0.0005332000000000, 0.0004724500000000, -0.0001886800000000 ] - [ 0.0002113000000000, 0.0004956000000000, -0.0004340100000000 ] - [ 0.0012805200000000, 0.0027554000000000, 0.0015980200000000 ] - [ -0.0003071700000000, -0.0044892200000000, 0.0013630000000000 ] - [ 0.0001723300000000, -0.0002497900000000, -0.0004363900000000 ] - [ 0.0003236500000000, 0.0008175600000000, 0.0002187000000000 ] - [ 0.0002290800000000, -0.0004255800000000, 0.0000107600000000 ] - [ -0.0012239800000000, -0.0000399600000000, 0.0002126900000000 ] - [ 0.0005033100000000, 0.0000524600000000, -0.0002174400000000 ] - [ -0.0139946700000000, -0.0041991200000000, 0.0177902900000000 ] - [ -0.0001840400000000, -0.0006772100000000, -0.0002783300000000 ] - [ -0.0001674300000000, -0.0001946300000000, -0.0005414600000000 ] - [ 0.0001456900000000, 0.0001759900000000, -0.0004739200000000 ] - [ -0.0001623800000000, 0.0004868100000000, -0.0001433400000000 ] - [ -0.0015690900000000, -0.0001202200000000, 0.0015937700000000 ] - [ -0.0007222600000000, 0.0000432000000000, -0.0004076500000000 ] - [ 0.0003549600000000, -0.0000264600000000, -0.0001186300000000 ] - [ 0.0005535200000000, 0.0004822800000000, -0.0009010600000000 ] - [ -0.0000616100000000, 0.0002270300000000, 0.0001566400000000 ] - [ -0.0003589400000000, -0.0003862800000000, -0.0005926600000000 ] - [ 0.0010275300000000, -0.0005300200000000, -0.0005741100000000 ] - [ 0.0009092400000000, -0.0000158200000000, -0.0004775700000000 ] - [ 0.0017805000000000, 0.0006450500000000, 0.0015877200000000 ] - [ -0.0010281900000000, 0.0007349000000000, -0.0013595300000000 ] - [ -0.0005661500000000, -0.0000763800000000, 0.0000561800000000 ] - [ 0.0003179300000000, -0.0003186200000000, -0.0005349500000000 ] - [ 0.0011119700000000, 0.0001865700000000, 0.0010340700000000 ] - [ -0.0000379400000000, 0.0000260900000000, 0.0005754200000000 ] - [ 0.1264459900000000, 0.0322313900000000, -0.1446092200000000 ] - [ 0.0006122600000000, 0.0004772800000000, -0.0000795500000000 ] - [ 0.0011771200000000, 0.0011692700000000, -0.0001354800000000 ] - [ -0.0003935200000000, 0.0004001500000000, 0.0008986100000000 ] - [ 0.0001196800000000, 0.0006838600000000, 0.0002818900000000 ] - [ 0.0000496500000000, -0.0001090200000000, 0.0005843300000000 ] - [ -0.0006436500000000, -0.0008957400000000, -0.0013223700000000 ] - [ -0.0000456400000000, 0.0006267000000000, 0.0005143500000000 ] - [ -0.0002762500000000, 0.0001019600000000, 0.0009673700000000 ] - [ -0.0005562600000000, 0.0003458200000000, 0.0007595900000000 ] - [ -0.0014057200000000, -0.0011215100000000, -0.0013168400000000 ] - [ -0.0044449000000000, 0.0049739400000000, -0.0005432800000000 ] - [ 0.0005383300000000, -0.0004420400000000, -0.0018762100000000 ] - [ -0.0013744500000000, 0.0006572700000000, -0.0026617700000000 ] - [ 0.0005077600000000, -0.0001105900000000, 0.0000403900000000 ] - [ -0.0010008200000000, -0.0001521300000000, 0.0005036400000000 ] - [ 0.0009218300000000, 0.0002616100000000, 0.0002257200000000 ] - [ 0.0002181100000000, -0.0002174700000000, 0.0007731500000000 ] - [ 0.0005336900000000, 0.0012637500000000, 0.0010458600000000 ] - [ 0.0002955300000000, -0.0003033800000000, -0.0014526500000000 ] - [ 0.0002410700000000, -0.0004413100000000, 0.0009642200000000 ] - [ 0.0003403000000000, 0.0004535500000000, -0.0001449100000000 ] - [ 0.0000455200000000, 0.0001053400000000, 0.0007446700000000 ] - [ 0.0001805700000000, -0.0012158700000000, 0.0012379600000000 ] - [ -0.0006575000000000, -0.0004713800000000, -0.0000339000000000 ] - [ -0.0003037600000000, -0.0005141400000000, -0.0000010700000000 ] - [ 0.0001445200000000, -0.0004913300000000, 0.0004995400000000 ] - [ -0.0003979900000000, 0.0001549400000000, 0.0000748700000000 ] - [ -0.0020595100000000, 0.0015751600000000, 0.0004155000000000 ] - [ 0.0001380200000000, -0.0009957600000000, 0.0008246200000000 ] - [ 0.0000411600000000, -0.0004819000000000, -0.0000860500000000 ]- atom: 28 displacement: [ -0.0050000000120778, 0.0086602540308713, 0.0000000000000000 ] forces: - [ -0.0105209400000000, -0.0155058000000000, 0.0079070700000000 ] - [ -0.0143129000000000, -0.0013905600000000, 0.0105091400000000 ] - [ -0.0007396200000000, 0.0010335600000000, 0.0026122300000000 ] - [ -0.0000578900000000, -0.0004473400000000, -0.0001217700000000 ] - [ 0.0014128200000000, 0.0004114000000000, -0.0006892000000000 ] - [ 0.0000085500000000, -0.0006817900000000, 0.0001859200000000 ] - [ -0.0007105100000000, -0.0002547900000000, 0.0000919400000000 ] - [ -0.0016751000000000, 0.0029112400000000, -0.0001990300000000 ] - [ 0.0000736100000000, 0.0000943500000000, 0.0003370900000000 ] - [ -0.0005370700000000, 0.0004405600000000, 0.0003221800000000 ] - [ 0.0006754500000000, 0.0008285500000000, 0.0010145200000000 ] - [ 0.0009726300000000, -0.0003475300000000, 0.0008179300000000 ] - [ 0.0009507700000000, -0.0011484000000000, -0.0001530400000000 ] - [ 0.0002488300000000, 0.0005324700000000, -0.0002552000000000 ] - [ -0.0002062000000000, 0.0002848600000000, 0.0001084000000000 ] - [ 0.0013273100000000, 0.0015714400000000, 0.0006157600000000 ] - [ -0.0009915300000000, 0.0004470800000000, -0.0001971700000000 ] - [ -0.0000702700000000, 0.0002730000000000, 0.0005339000000000 ] - [ -0.0011914400000000, 0.0019905800000000, -0.0000664600000000 ] - [ 0.0002588300000000, -0.0004353800000000, -0.0000146400000000 ] - [ 0.0001641800000000, 0.0008505800000000, -0.0008659600000000 ] - [ 0.0005152500000000, -0.0001182600000000, -0.0000532900000000 ] - [ -0.0010108300000000, 0.0017976000000000, 0.0002076100000000 ] - [ 0.0006532300000000, -0.0000617300000000, 0.0001211200000000 ] - [ 0.0001323500000000, 0.0002509000000000, 0.0001739000000000 ] - [ -0.0000473000000000, -0.0000889500000000, 0.0001595100000000 ] - [ 0.0000863600000000, 0.0004372400000000, 0.0002646500000000 ] - [ 0.2925818100000000, -0.4948274600000000, -0.1726322400000000 ] - [ 0.0002457100000000, 0.0028486200000000, 0.0019304300000000 ] - [ 0.0004226000000000, -0.0012062200000000, 0.0001811200000000 ] - [ -0.0002376100000000, -0.0010424800000000, 0.0010459600000000 ] - [ -0.0028082600000000, -0.0008298200000000, -0.0021665900000000 ] - [ 0.0000495800000000, 0.0015588900000000, 0.0013830600000000 ] - [ -0.0299542400000000, 0.1268566400000000, -0.0129291700000000 ] - [ 0.0001015100000000, -0.0005305800000000, 0.0004282800000000 ] - [ -0.0055677000000000, -0.0011728100000000, -0.0038869500000000 ] - [ 0.0001113700000000, -0.0001244000000000, -0.0001306700000000 ] - [ -0.0015570500000000, -0.0002751600000000, 0.0003043800000000 ] - [ -0.0028851400000000, 0.0019428000000000, 0.0023522100000000 ] - [ -0.0004967600000000, 0.0005352400000000, -0.0001487500000000 ] - [ -0.0000089700000000, -0.0002149300000000, -0.0004337600000000 ] - [ -0.0000032200000000, -0.0010490000000000, -0.0002788500000000 ] - [ 0.0010018100000000, -0.0008526300000000, -0.0031272700000000 ] - [ 0.0062302400000000, 0.1134107500000000, -0.0264038900000000 ] - [ 0.0003430200000000, 0.0006799000000000, -0.0001504300000000 ] - [ 0.0012630800000000, -0.0017961600000000, -0.0023229400000000 ] - [ -0.0005745000000000, 0.0001041700000000, 0.0000223300000000 ] - [ 0.0064550500000000, 0.0000037100000000, 0.0017929100000000 ] - [ -0.0102114400000000, 0.0259971700000000, 0.0148002700000000 ] - [ -0.0002354100000000, 0.0008587000000000, -0.0005930000000000 ] - [ 0.0001882300000000, 0.0000677100000000, -0.0001484900000000 ] - [ 0.0003355800000000, 0.0030611900000000, 0.0075321800000000 ] - [ -0.0005365900000000, -0.0006826400000000, 0.0004728600000000 ] - [ 0.0016641000000000, 0.0002477900000000, 0.0014142000000000 ] - [ 0.0012672900000000, -0.0036979700000000, 0.0007196800000000 ] - [ 0.0012977400000000, -0.0000318800000000, 0.0001859200000000 ] - [ 0.0000605800000000, -0.0004044700000000, -0.0001482200000000 ] - [ 0.0005152100000000, -0.0008300300000000, -0.0016077300000000 ] - [ 0.0002900800000000, -0.0018218500000000, -0.0008837400000000 ] - [ -0.0007687800000000, 0.0002171400000000, 0.0009329500000000 ] - [ -0.2393499200000000, 0.2407060100000000, 0.1776437300000000 ] - [ -0.0010110500000000, -0.0017706800000000, -0.0008524900000000 ] - [ 0.0008986400000000, 0.0004422500000000, -0.0010076300000000 ] - [ -0.0001272200000000, 0.0001487700000000, -0.0003108900000000 ] - [ -0.0005025100000000, -0.0003279000000000, -0.0008954600000000 ] - [ -0.0001037600000000, 0.0002197100000000, -0.0006076200000000 ] - [ 0.0022842000000000, 0.0008186400000000, 0.0012909700000000 ] - [ 0.0038146000000000, -0.0026583000000000, -0.0046724000000000 ] - [ -0.0014610700000000, 0.0034482000000000, -0.0014401200000000 ] - [ 0.0023347300000000, -0.0016174900000000, 0.0021362400000000 ] - [ -0.0000407400000000, -0.0004837600000000, -0.0006583100000000 ] - [ -0.0007234400000000, 0.0003997700000000, -0.0014991700000000 ]- atom: 28 displacement: [ 0.0050000000120778, -0.0086602540308713, 0.0000000000000000 ] forces: - [ 0.0107057500000000, 0.0157821400000000, -0.0080875800000000 ] - [ 0.0143580200000000, 0.0013734500000000, -0.0104273600000000 ] - [ 0.0007487000000000, -0.0010493100000000, -0.0026424300000000 ] - [ -0.0004593600000000, -0.0004893900000000, -0.0000750900000000 ] - [ -0.0013811100000000, -0.0004755300000000, 0.0009334900000000 ] - [ -0.0010955300000000, 0.0006921600000000, -0.0004017800000000 ] - [ -0.0003632000000000, 0.0002618100000000, 0.0001087400000000 ] - [ 0.0011699200000000, -0.0039071900000000, 0.0004313100000000 ] - [ -0.0000652100000000, -0.0000029300000000, -0.0001155000000000 ] - [ 0.0004765800000000, -0.0004317500000000, -0.0005698300000000 ] - [ -0.0006185900000000, -0.0008524800000000, -0.0012791600000000 ] - [ 0.0000970500000000, 0.0003477900000000, -0.0006208500000000 ] - [ -0.0009048300000000, 0.0012005600000000, -0.0000714800000000 ] - [ 0.0002711000000000, 0.0004023000000000, 0.0000562700000000 ] - [ 0.0002824100000000, -0.0002716700000000, 0.0001313800000000 ] - [ -0.0008016000000000, -0.0025470500000000, -0.0008254200000000 ] - [ 0.0015586100000000, 0.0004718600000000, 0.0003977700000000 ] - [ 0.0000601100000000, -0.0003672600000000, -0.0003134100000000 ] - [ 0.0007044900000000, -0.0010919000000000, -0.0001332200000000 ] - [ 0.0002773800000000, -0.0004997600000000, 0.0002171700000000 ] - [ -0.0002450200000000, -0.0009273100000000, 0.0006617500000000 ] - [ 0.0005626400000000, 0.0001207600000000, -0.0001504500000000 ] - [ 0.0009632400000000, -0.0018062400000000, 0.0000048300000000 ] - [ -0.0007372200000000, 0.0000456200000000, 0.0001265200000000 ] - [ -0.0001516000000000, -0.0001687800000000, -0.0004075700000000 ] - [ 0.0000650500000000, 0.0000061800000000, -0.0003937700000000 ] - [ -0.0006307000000000, 0.0004982300000000, -0.0000665000000000 ] - [ -0.3078217300000000, 0.4909703600000000, 0.1875495800000000 ] - [ -0.0014254200000000, -0.0022047600000000, -0.0019590000000000 ] - [ 0.0007769600000000, 0.0018960700000000, -0.0001762500000000 ] - [ 0.0005124000000000, 0.0008941700000000, -0.0010531600000000 ] - [ 0.0028198300000000, 0.0011327800000000, 0.0021705100000000 ] - [ -0.0003108700000000, -0.0014176700000000, -0.0013968800000000 ] - [ 0.0305198900000000, -0.1210466300000000, 0.0131082200000000 ] - [ 0.0010708100000000, -0.0001491200000000, -0.0004262900000000 ] - [ 0.0056398100000000, 0.0025795500000000, 0.0039468200000000 ] - [ 0.0001315200000000, 0.0002788900000000, 0.0001257400000000 ] - [ 0.0003732500000000, -0.0004006300000000, -0.0003072800000000 ] - [ 0.0026675200000000, -0.0021273100000000, -0.0023933200000000 ] - [ 0.0005149500000000, -0.0005304300000000, 0.0001282100000000 ] - [ 0.0000097500000000, 0.0002166000000000, 0.0004476500000000 ] - [ -0.0000005200000000, 0.0010789200000000, 0.0002975900000000 ] - [ 0.0001274800000000, 0.0012663600000000, 0.0023036900000000 ] - [ -0.0040413100000000, -0.1107036900000000, 0.0250481400000000 ] - [ -0.0005776800000000, 0.0005026100000000, 0.0010148700000000 ] - [ -0.0008450700000000, 0.0029161000000000, 0.0019066400000000 ] - [ 0.0003407300000000, -0.0005302600000000, -0.0000230200000000 ] - [ -0.0056352100000000, -0.0008619900000000, -0.0026617900000000 ] - [ 0.0102808100000000, -0.0237512200000000, -0.0132543400000000 ] - [ -0.0001963900000000, 0.0002387800000000, 0.0010371700000000 ] - [ -0.0004205200000000, 0.0003511800000000, 0.0001564100000000 ] - [ -0.0007664000000000, -0.0017728000000000, -0.0088003100000000 ] - [ 0.0010357200000000, 0.0007248500000000, -0.0004750100000000 ] - [ -0.0008973600000000, -0.0011571100000000, -0.0018471800000000 ] - [ -0.0018052500000000, 0.0037991700000000, -0.0007493200000000 ] - [ -0.0001603200000000, -0.0003574800000000, 0.0006801300000000 ] - [ -0.0012443500000000, 0.0002144100000000, -0.0002635500000000 ] - [ 0.0006513600000000, 0.0010280300000000, 0.0011898000000000 ] - [ 0.0001328200000000, 0.0007344800000000, 0.0013303700000000 ] - [ -0.0003757600000000, -0.0000316900000000, -0.0005053000000000 ] - [ 0.2520056500000000, -0.2472482000000000, -0.1916084000000000 ] - [ 0.0012570800000000, 0.0006063500000000, 0.0017328700000000 ] - [ -0.0006604300000000, 0.0007375900000000, 0.0001473200000000 ] - [ 0.0003748400000000, 0.0002723800000000, 0.0003131800000000 ] - [ 0.0007375300000000, -0.0000899500000000, 0.0009046800000000 ] - [ -0.0010401000000000, -0.0006028800000000, -0.0002601200000000 ] - [ -0.0030377300000000, -0.0017445200000000, -0.0008671700000000 ] - [ -0.0026797200000000, 0.0024607200000000, 0.0051180200000000 ] - [ 0.0002995000000000, -0.0031015300000000, 0.0023032800000000 ] - [ -0.0032817800000000, 0.0008208200000000, -0.0012971700000000 ] - [ -0.0003844900000000, -0.0006178900000000, 0.0002299000000000 ] - [ 0.0004811300000000, -0.0015877000000000, 0.0006462200000000 ]- atom: 28 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0203530000000000, -0.0111113200000000, 0.0153590800000000 ] - [ -0.0206371200000000, 0.0111347600000000, 0.0153618400000000 ] - [ -0.0009520200000000, 0.0000083600000000, 0.0054271900000000 ] - [ 0.0002528300000000, -0.0004365900000000, 0.0001152900000000 ] - [ 0.0016178500000000, -0.0000094200000000, -0.0014911300000000 ] - [ 0.0000476700000000, -0.0002060900000000, 0.0014252900000000 ] - [ -0.0005916800000000, -0.0000706700000000, 0.0002145600000000 ] - [ -0.0003267300000000, -0.0009096100000000, -0.0002736300000000 ] - [ 0.0002355200000000, -0.0001998300000000, 0.0007089100000000 ] - [ -0.0006625700000000, 0.0002232900000000, 0.0004244800000000 ] - [ 0.0008234300000000, 0.0011239600000000, 0.0012388800000000 ] - [ 0.0011113400000000, 0.0001797400000000, 0.0016144700000000 ] - [ -0.0002893600000000, -0.0024398000000000, -0.0002782900000000 ] - [ 0.0005683600000000, 0.0004714600000000, 0.0000766200000000 ] - [ -0.0005804100000000, -0.0001732700000000, 0.0006481200000000 ] - [ 0.0002485100000000, 0.0000013700000000, -0.0004568000000000 ] - [ -0.0015631000000000, -0.0006511100000000, -0.0005547900000000 ] - [ -0.0002680200000000, 0.0005437000000000, 0.0010189200000000 ] - [ -0.0021271300000000, 0.0015806700000000, -0.0007535700000000 ] - [ 0.0007648200000000, -0.0005022900000000, 0.0003099000000000 ] - [ 0.0015317200000000, -0.0000362600000000, -0.0017187500000000 ] - [ 0.0004786900000000, 0.0000923000000000, 0.0000138000000000 ] - [ -0.0003710200000000, 0.0024840600000000, -0.0000486900000000 ] - [ 0.0007428000000000, -0.0011843000000000, 0.0014648200000000 ] - [ 0.0002402400000000, 0.0003033300000000, 0.0004866600000000 ] - [ -0.0002742400000000, -0.0006499400000000, 0.0007993300000000 ] - [ 0.0000680900000000, 0.0004683900000000, 0.0002707300000000 ] - [ 0.3599948800000000, 0.0057262600000000, -0.4628066100000000 ] - [ 0.0006508300000000, 0.0042679900000000, 0.0027867700000000 ] - [ 0.0018290700000000, -0.0035622300000000, 0.0027758000000000 ] - [ -0.0022435000000000, -0.0026592400000000, 0.0030297000000000 ] - [ -0.0043411700000000, 0.0001304100000000, -0.0043563500000000 ] - [ -0.0002653900000000, 0.0016113300000000, 0.0014082400000000 ] - [ 0.0292385100000000, -0.0006770200000000, 0.0768736000000000 ] - [ -0.0004639800000000, -0.0006590600000000, 0.0007096700000000 ] - [ -0.0091762200000000, 0.0006779500000000, -0.0080736200000000 ] - [ -0.0000009200000000, -0.0014562500000000, 0.0014079500000000 ] - [ -0.0016461700000000, -0.0000049600000000, 0.0007185400000000 ] - [ -0.0024907000000000, 0.0025057700000000, 0.0030281500000000 ] - [ -0.0003524100000000, 0.0014730000000000, -0.0004043200000000 ] - [ 0.0000883300000000, 0.0000012900000000, -0.0011236100000000 ] - [ -0.0003550700000000, -0.0014693500000000, -0.0004048900000000 ] - [ 0.0008941100000000, -0.0032992700000000, -0.0039484000000000 ] - [ -0.1632629500000000, -0.1155372500000000, 0.1874923000000000 ] - [ 0.0007036200000000, 0.0008598300000000, -0.0007901100000000 ] - [ 0.0008374200000000, -0.0014768100000000, -0.0026870100000000 ] - [ -0.0009602700000000, 0.0004189200000000, -0.0017302300000000 ] - [ 0.0101777100000000, 0.0010764500000000, 0.0038320300000000 ] - [ -0.0216528300000000, 0.0145343900000000, -0.0047597300000000 ] - [ 0.0004266000000000, 0.0025308800000000, -0.0022260800000000 ] - [ -0.0001656500000000, 0.0002366200000000, -0.0007098000000000 ] - [ -0.0225285700000000, -0.0138269700000000, -0.0053449900000000 ] - [ 0.0005083600000000, 0.0011671100000000, 0.0017401700000000 ] - [ 0.0041512500000000, -0.0009625300000000, 0.0027200000000000 ] - [ -0.0000431500000000, -0.0011805800000000, 0.0017466900000000 ] - [ 0.0013346800000000, -0.0005639700000000, -0.0000025000000000 ] - [ 0.0019191500000000, 0.0015327500000000, -0.0032027500000000 ] - [ 0.0004246300000000, -0.0006884900000000, -0.0008640300000000 ] - [ 0.0005196600000000, -0.0017910400000000, -0.0013448400000000 ] - [ -0.0007023600000000, 0.0008586800000000, -0.0004066700000000 ] - [ -0.1553210900000000, 0.1106065600000000, 0.1831577000000000 ] - [ -0.0016341900000000, -0.0025786400000000, -0.0020855700000000 ] - [ 0.0008875400000000, 0.0003449600000000, -0.0016144500000000 ] - [ 0.0001046400000000, 0.0002512200000000, -0.0007033300000000 ] - [ -0.0006791600000000, -0.0008998000000000, -0.0017278100000000 ] - [ 0.0001989000000000, 0.0001057900000000, -0.0008097000000000 ] - [ 0.0034356200000000, 0.0001023200000000, 0.0031877800000000 ] - [ 0.0030084300000000, -0.0017162600000000, -0.0027563000000000 ] - [ -0.0002584600000000, 0.0037191500000000, -0.0031046400000000 ] - [ 0.0091734000000000, -0.0018463900000000, 0.0046749000000000 ] - [ 0.0001024500000000, 0.0007305200000000, -0.0018080100000000 ] - [ -0.0018010700000000, 0.0013510900000000, -0.0028968900000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002836900000000, -0.0009592100000000, 0.0027361000000000 ] - [ 0.0053741800000000, 0.0110969900000000, 0.0084344500000000 ] - [ -0.0127671300000000, 0.0156153800000000, 0.0063446400000000 ] - [ -0.0002046500000000, -0.0002182700000000, -0.0001156900000000 ] - [ 0.0001164300000000, -0.0000042500000000, 0.0002555800000000 ] - [ -0.0052613500000000, 0.0052849800000000, -0.0044033700000000 ] - [ -0.0002807200000000, 0.0000707300000000, 0.0000705300000000 ] - [ -0.0002070000000000, -0.0007709200000000, 0.0006552200000000 ] - [ 0.0003492000000000, -0.0000082100000000, -0.0003218700000000 ] - [ 0.0000983800000000, 0.0000550500000000, 0.0000023000000000 ] - [ 0.0001517600000000, -0.0001008300000000, 0.0000733600000000 ] - [ 0.0002208200000000, -0.0004555400000000, 0.0000861900000000 ] - [ 0.0003796000000000, 0.0001884800000000, -0.0000835400000000 ] - [ -0.0007094300000000, 0.0005412600000000, -0.0004530400000000 ] - [ 0.0014129400000000, 0.0007717900000000, -0.0008407600000000 ] - [ 0.0000659400000000, -0.0007179800000000, -0.0003094400000000 ] - [ 0.0001809300000000, 0.0007265100000000, 0.0000817300000000 ] - [ 0.0001877900000000, -0.0000966200000000, -0.0001278900000000 ] - [ -0.0004400800000000, 0.0003026500000000, 0.0000887200000000 ] - [ -0.0004136800000000, -0.0017910000000000, -0.0003408100000000 ] - [ 0.0003410500000000, -0.0003019700000000, 0.0001251000000000 ] - [ 0.0023048600000000, -0.0013136700000000, -0.0006534300000000 ] - [ 0.0002672400000000, 0.0000117200000000, 0.0004469400000000 ] - [ 0.0004441400000000, 0.0005113500000000, 0.0004927000000000 ] - [ 0.0009921000000000, 0.0008942800000000, 0.0005511100000000 ] - [ 0.0008582800000000, 0.0003065700000000, -0.0009808500000000 ] - [ 0.0098498900000000, 0.0018707500000000, 0.0013349000000000 ] - [ -0.0006717900000000, 0.0004500200000000, 0.0012462600000000 ] - [ -0.5748719100000000, -0.0466786700000000, -0.1760647800000000 ] - [ 0.0016167500000000, -0.0022366400000000, 0.0022078900000000 ] - [ 0.0013123700000000, 0.0057482200000000, -0.0046082900000000 ] - [ 0.0014644800000000, 0.0004185400000000, 0.0010565900000000 ] - [ 0.1193146400000000, -0.0337507300000000, -0.0147334500000000 ] - [ -0.0032679500000000, -0.0005827400000000, 0.0020549000000000 ] - [ -0.0001612400000000, 0.0010729300000000, -0.0003539700000000 ] - [ 0.0001692500000000, 0.0008031700000000, 0.0001810000000000 ] - [ 0.0018933000000000, -0.0026049000000000, 0.0027837800000000 ] - [ -0.0009619200000000, -0.0001447900000000, 0.0002681900000000 ] - [ -0.0000421600000000, -0.0006218300000000, -0.0002484200000000 ] - [ -0.0008109700000000, -0.0005106400000000, 0.0001645800000000 ] - [ -0.0009149700000000, -0.0004982700000000, 0.0004207000000000 ] - [ -0.0002556700000000, 0.0000209900000000, -0.0002931200000000 ] - [ 0.0949882900000000, -0.0434577800000000, -0.0080890300000000 ] - [ 0.0002714000000000, 0.0005995900000000, 0.0002118200000000 ] - [ 0.0008921200000000, 0.0007137100000000, 0.0013617300000000 ] - [ 0.0003537900000000, 0.0009597900000000, 0.0008818200000000 ] - [ 0.0026558300000000, -0.0044250300000000, 0.0024451300000000 ] - [ 0.0003685900000000, -0.0004736300000000, -0.0008305800000000 ] - [ 0.0019056700000000, -0.0005941600000000, -0.0023811800000000 ] - [ -0.0012577500000000, -0.0064120400000000, 0.0020139300000000 ] - [ 0.0000613200000000, 0.0001042300000000, 0.0003752800000000 ] - [ 0.0015040700000000, 0.0010707100000000, -0.0018760600000000 ] - [ 0.0001832600000000, -0.0001435900000000, 0.0001466000000000 ] - [ -0.0006125000000000, -0.0001704600000000, -0.0012515000000000 ] - [ -0.0004544800000000, 0.0003206800000000, -0.0006741300000000 ] - [ 0.0005539600000000, -0.0002071600000000, 0.0000442600000000 ] - [ -0.0023284100000000, -0.0023546800000000, 0.0022040200000000 ] - [ 0.0212988400000000, -0.0061449000000000, 0.0137267400000000 ] - [ 0.0030388500000000, -0.0020058800000000, 0.0078151400000000 ] - [ -0.0022025100000000, 0.0016127900000000, -0.0014700800000000 ] - [ 0.0000151100000000, 0.0000471200000000, -0.0009999700000000 ] - [ 0.3406758500000000, 0.1088184000000000, 0.1691190700000000 ] - [ 0.0004968800000000, 0.0000706200000000, -0.0005229200000000 ] - [ -0.0055323000000000, -0.0002307400000000, 0.0002878800000000 ] - [ 0.0001052900000000, -0.0000620100000000, 0.0000510000000000 ] - [ -0.0012787400000000, -0.0014824500000000, 0.0000357500000000 ] - [ -0.0018673500000000, -0.0009986700000000, -0.0011469900000000 ] - [ 0.0003227700000000, 0.0004129600000000, 0.0001266700000000 ] - [ -0.0007006300000000, 0.0021094900000000, -0.0006447300000000 ] - [ -0.0006276500000000, -0.0007072500000000, 0.0002690200000000 ] - [ -0.0015180900000000, 0.0004071900000000, -0.0042206700000000 ] - [ 0.0012811500000000, 0.0002284600000000, -0.0042387400000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002893000000000, 0.0009532000000000, -0.0027028100000000 ] - [ -0.0053804800000000, -0.0110436000000000, -0.0085196400000000 ] - [ 0.0125902100000000, -0.0154231700000000, -0.0062301300000000 ] - [ -0.0003096800000000, -0.0007150600000000, -0.0000827100000000 ] - [ -0.0000533400000000, -0.0000480100000000, -0.0000233500000000 ] - [ 0.0040853000000000, -0.0052348200000000, 0.0041824000000000 ] - [ -0.0007904000000000, -0.0000636600000000, 0.0001324800000000 ] - [ -0.0003409900000000, -0.0001494000000000, -0.0004445000000000 ] - [ -0.0003314300000000, 0.0000966900000000, 0.0005486100000000 ] - [ -0.0001746400000000, -0.0000256800000000, -0.0002298700000000 ] - [ -0.0000736300000000, 0.0000720300000000, -0.0003006300000000 ] - [ 0.0008512900000000, 0.0004462700000000, 0.0001139600000000 ] - [ -0.0003055200000000, -0.0001294600000000, -0.0001480500000000 ] - [ 0.0012207400000000, 0.0003953200000000, 0.0002488700000000 ] - [ -0.0012908600000000, -0.0007128700000000, 0.0010339500000000 ] - [ 0.0004716700000000, -0.0002133700000000, 0.0001065700000000 ] - [ 0.0003697100000000, 0.0001907300000000, 0.0001176900000000 ] - [ -0.0002004400000000, 0.0000092200000000, 0.0003569200000000 ] - [ -0.0001062200000000, 0.0006196700000000, -0.0002856400000000 ] - [ 0.0009577500000000, 0.0008327900000000, 0.0005401100000000 ] - [ -0.0004038000000000, 0.0002408900000000, -0.0003499200000000 ] - [ -0.0011908500000000, 0.0012568600000000, 0.0004329300000000 ] - [ -0.0003248400000000, 0.0000412900000000, -0.0002111100000000 ] - [ -0.0005211400000000, -0.0005367400000000, -0.0002621300000000 ] - [ -0.0009848300000000, -0.0007729800000000, -0.0007514900000000 ] - [ -0.0008310700000000, -0.0003894700000000, 0.0007427100000000 ] - [ -0.0100640100000000, -0.0008988100000000, -0.0011781900000000 ] - [ 0.0006443800000000, -0.0007254000000000, -0.0012200000000000 ] - [ 0.5685604700000000, 0.0305872400000000, 0.1625097900000000 ] - [ -0.0004303200000000, 0.0029019200000000, -0.0021878700000000 ] - [ -0.0010374700000000, -0.0058364500000000, 0.0045588900000000 ] - [ -0.0014350900000000, -0.0001300500000000, -0.0010396800000000 ] - [ -0.1256183000000000, 0.0378335400000000, 0.0144914900000000 ] - [ 0.0032265400000000, -0.0007878700000000, -0.0020166400000000 ] - [ 0.0013098600000000, -0.0017693900000000, 0.0003808400000000 ] - [ -0.0001811400000000, 0.0005705600000000, -0.0001852700000000 ] - [ -0.0016434400000000, 0.0027490000000000, -0.0027608400000000 ] - [ -0.0002359900000000, -0.0005328100000000, -0.0002619600000000 ] - [ -0.0002011500000000, 0.0004534400000000, 0.0002360100000000 ] - [ 0.0007885400000000, 0.0004990200000000, -0.0001584500000000 ] - [ 0.0008989800000000, 0.0004827600000000, -0.0004218500000000 ] - [ 0.0002521800000000, -0.0000213200000000, 0.0002887700000000 ] - [ -0.0942202000000000, 0.0463164200000000, 0.0089590900000000 ] - [ 0.0004718100000000, 0.0003041800000000, 0.0002051000000000 ] - [ -0.0011052200000000, 0.0004989800000000, -0.0005090200000000 ] - [ 0.0000713300000000, 0.0001615200000000, -0.0013000000000000 ] - [ -0.0028526500000000, 0.0039532400000000, -0.0024223200000000 ] - [ 0.0005334600000000, -0.0003242600000000, -0.0000412500000000 ] - [ -0.0010013000000000, 0.0013890200000000, 0.0032052300000000 ] - [ 0.0008571200000000, 0.0074500600000000, -0.0015898700000000 ] - [ -0.0002920600000000, 0.0003134900000000, -0.0003788400000000 ] - [ -0.0023781300000000, -0.0002608600000000, 0.0009890100000000 ] - [ 0.0002981000000000, 0.0001542400000000, -0.0001408800000000 ] - [ 0.0013334800000000, -0.0007376900000000, 0.0007971300000000 ] - [ -0.0000301500000000, -0.0003252400000000, 0.0006656600000000 ] - [ 0.0005902100000000, -0.0001782400000000, 0.0008143700000000 ] - [ 0.0011542900000000, 0.0021560400000000, -0.0026205300000000 ] - [ -0.0216987800000000, 0.0064431300000000, -0.0148782000000000 ] - [ -0.0028203500000000, 0.0015763500000000, -0.0069579200000000 ] - [ 0.0010483800000000, -0.0014324100000000, 0.0019033800000000 ] - [ -0.0007373500000000, 0.0008568100000000, 0.0005468300000000 ] - [ -0.3271316500000000, -0.1006404200000000, -0.1558875800000000 ] - [ -0.0002522900000000, 0.0011035300000000, -0.0003468100000000 ] - [ 0.0056065400000000, 0.0006483800000000, -0.0002502200000000 ] - [ 0.0001226200000000, -0.0003592300000000, -0.0000558400000000 ] - [ 0.0001193300000000, 0.0011237300000000, -0.0008954900000000 ] - [ 0.0010983800000000, 0.0000735100000000, 0.0015653900000000 ] - [ 0.0008302800000000, -0.0005824200000000, 0.0003163900000000 ] - [ -0.0004394500000000, -0.0017231700000000, 0.0015069300000000 ] - [ -0.0002703300000000, -0.0000945100000000, 0.0006011000000000 ] - [ 0.0011206800000000, -0.0015104500000000, 0.0037880000000000 ] - [ -0.0015033300000000, -0.0014258100000000, 0.0033608900000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003548000000000, -0.0006393800000000, 0.0047619700000000 ] - [ 0.0175510700000000, 0.0056557100000000, 0.0104004800000000 ] - [ -0.0038229400000000, 0.0182221500000000, 0.0103780100000000 ] - [ -0.0001941000000000, -0.0003470700000000, -0.0000423700000000 ] - [ -0.0001762400000000, 0.0000201800000000, 0.0005274800000000 ] - [ -0.0072155600000000, 0.0098835000000000, -0.0039849000000000 ] - [ -0.0005009300000000, -0.0001903500000000, 0.0003304200000000 ] - [ 0.0002298100000000, -0.0012302300000000, 0.0005335300000000 ] - [ -0.0002140900000000, 0.0001736500000000, 0.0002283700000000 ] - [ -0.0001369800000000, 0.0003444500000000, 0.0003667500000000 ] - [ 0.0001822300000000, -0.0001700300000000, 0.0002957600000000 ] - [ 0.0002377100000000, -0.0005971500000000, 0.0002616200000000 ] - [ 0.0001029900000000, 0.0002074500000000, -0.0001627300000000 ] - [ -0.0006764500000000, 0.0005202500000000, 0.0003342800000000 ] - [ 0.0009866200000000, 0.0014028300000000, -0.0014835200000000 ] - [ -0.0000879900000000, -0.0010124000000000, 0.0000641000000000 ] - [ 0.0003471300000000, 0.0005749800000000, 0.0001606900000000 ] - [ 0.0001213200000000, 0.0001014500000000, 0.0000565000000000 ] - [ -0.0004558900000000, 0.0003999400000000, 0.0001309700000000 ] - [ -0.0014431300000000, -0.0013442600000000, -0.0007752000000000 ] - [ 0.0001781600000000, -0.0001496700000000, 0.0000062000000000 ] - [ 0.0006411700000000, -0.0019197300000000, -0.0009763400000000 ] - [ 0.0003038600000000, 0.0001058100000000, 0.0005974000000000 ] - [ 0.0004846900000000, 0.0010683600000000, 0.0006931800000000 ] - [ 0.0006599100000000, 0.0010346000000000, 0.0004556700000000 ] - [ 0.0007355100000000, 0.0014827600000000, -0.0017210100000000 ] - [ 0.0115614000000000, -0.0003334200000000, -0.0037745000000000 ] - [ -0.0021281800000000, 0.0008704600000000, 0.0027791400000000 ] - [ -0.1734640100000000, -0.2905859900000000, -0.4149244000000000 ] - [ 0.0028101500000000, -0.0032971900000000, 0.0042140500000000 ] - [ 0.0040433100000000, 0.0067106300000000, -0.0080657000000000 ] - [ 0.0007386900000000, 0.0000688200000000, 0.0007146100000000 ] - [ -0.0131516700000000, -0.0224731700000000, 0.0768861600000000 ] - [ -0.0042024500000000, -0.0006006800000000, 0.0041735800000000 ] - [ 0.0009611300000000, 0.0002927900000000, -0.0004609700000000 ] - [ 0.0004478500000000, 0.0006376900000000, 0.0004576000000000 ] - [ 0.0020723300000000, -0.0012492400000000, 0.0027758600000000 ] - [ -0.0008569800000000, 0.0000231700000000, 0.0004528900000000 ] - [ -0.0005447400000000, 0.0005239300000000, 0.0007051100000000 ] - [ -0.0007553700000000, -0.0009726400000000, 0.0003295900000000 ] - [ -0.0004610400000000, -0.0011456700000000, 0.0003481500000000 ] - [ -0.0000693700000000, -0.0001202200000000, -0.0006899100000000 ] - [ -0.0023671200000000, 0.1726087800000000, 0.1633413000000000 ] - [ 0.0012507900000000, 0.0002307300000000, -0.0017825700000000 ] - [ 0.0003401300000000, -0.0000781900000000, 0.0016217200000000 ] - [ 0.0005004100000000, -0.0003130200000000, -0.0004698200000000 ] - [ 0.0038013800000000, -0.0067362200000000, 0.0028340800000000 ] - [ 0.0003232900000000, -0.0004580100000000, -0.0011859700000000 ] - [ 0.0013212000000000, -0.0004283700000000, -0.0032964600000000 ] - [ -0.0021269500000000, -0.0080978000000000, 0.0039309800000000 ] - [ 0.0004346400000000, 0.0000791600000000, -0.0005938600000000 ] - [ 0.0020822800000000, 0.0013686800000000, -0.0027953500000000 ] - [ 0.0004556300000000, 0.0001143900000000, -0.0002789400000000 ] - [ 0.0000995800000000, -0.0002130300000000, -0.0011983100000000 ] - [ -0.0006295900000000, 0.0003986600000000, -0.0005971500000000 ] - [ 0.0005822600000000, -0.0003236600000000, -0.0003144500000000 ] - [ -0.0071428200000000, -0.0061003200000000, 0.0034740200000000 ] - [ 0.0267205800000000, 0.0095977300000000, -0.0033138100000000 ] - [ -0.0045803900000000, 0.0269429400000000, -0.0030952800000000 ] - [ -0.0021451800000000, 0.0009528000000000, -0.0016148500000000 ] - [ 0.0011618700000000, -0.0004563400000000, -0.0020576100000000 ] - [ 0.1582996300000000, 0.0872550600000000, 0.1663325100000000 ] - [ 0.0003921900000000, 0.0000337600000000, -0.0006533400000000 ] - [ -0.0074210500000000, 0.0003457300000000, 0.0028249700000000 ] - [ 0.0001073100000000, 0.0000282700000000, -0.0002727100000000 ] - [ -0.0013818400000000, -0.0001247200000000, 0.0007472700000000 ] - [ -0.0012650800000000, -0.0006487700000000, -0.0000415000000000 ] - [ 0.0009273800000000, -0.0001972100000000, -0.0007603100000000 ] - [ -0.0010095400000000, 0.0028897600000000, -0.0019364400000000 ] - [ -0.0010660500000000, -0.0004395400000000, 0.0002042900000000 ] - [ -0.0008532500000000, 0.0000705100000000, -0.0022023300000000 ] - [ -0.0012958200000000, -0.0002488100000000, -0.0042086400000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001092500000000, -0.0007248900000000, 0.0000072100000000 ] - [ 0.0004816000000000, 0.0018014800000000, -0.0000050200000000 ] - [ -0.0011973200000000, -0.0003162200000000, -0.0000021700000000 ] - [ -0.0002577200000000, -0.0004151700000000, -0.0001379300000000 ] - [ 0.0015679800000000, -0.0000877600000000, -0.0010004100000000 ] - [ 0.0006472900000000, -0.0004141200000000, 0.0009953500000000 ] - [ -0.0004867700000000, 0.0000233300000000, 0.0001281000000000 ] - [ -0.0008283400000000, 0.0016446300000000, -0.0008111700000000 ] - [ 0.0000407900000000, 0.0000152900000000, 0.0001185000000000 ] - [ -0.0000063700000000, -0.0000190100000000, -0.0000749700000000 ] - [ 0.0000711600000000, -0.0000455400000000, -0.0001567500000000 ] - [ 0.0005886500000000, 0.0000286300000000, 0.0000748800000000 ] - [ 0.2157153800000000, -0.0421849200000000, 0.1182139600000000 ] - [ 0.0002688000000000, 0.0005156300000000, -0.0000623100000000 ] - [ 0.0646118500000000, 0.0472655900000000, -0.0348365500000000 ] - [ -0.0002265800000000, -0.0037164700000000, 0.0011966200000000 ] - [ -0.0002853800000000, 0.0025903800000000, 0.0010344100000000 ] - [ 0.0000291500000000, -0.0000732500000000, 0.0001106900000000 ] - [ -0.0007582900000000, -0.0027403900000000, -0.0013793400000000 ] - [ -0.0011443900000000, -0.0002835800000000, 0.0002110300000000 ] - [ 0.2251042400000000, -0.0450987100000000, -0.1286687400000000 ] - [ 0.0017440900000000, -0.0004341300000000, -0.0012114700000000 ] - [ 0.0014894100000000, -0.0000337900000000, 0.0012396300000000 ] - [ 0.0636540500000000, 0.0468202700000000, 0.0338807800000000 ] - [ 0.0005369300000000, 0.0006661600000000, 0.0006090900000000 ] - [ 0.0005504700000000, 0.0005741000000000, -0.0008374500000000 ] - [ -0.0017200800000000, 0.0006725000000000, -0.0000278100000000 ] - [ 0.0004965300000000, -0.0004436700000000, -0.0003435200000000 ] - [ -0.0013843400000000, -0.0000921200000000, -0.0007614400000000 ] - [ 0.0003386200000000, 0.0003159600000000, -0.0000684200000000 ] - [ -0.0007846100000000, -0.0008478100000000, 0.0010932600000000 ] - [ 0.0005167400000000, -0.0001396800000000, 0.0003638700000000 ] - [ -0.0010582500000000, -0.0006976400000000, -0.0011026700000000 ] - [ -0.0017094200000000, -0.0006621800000000, 0.0012211600000000 ] - [ -0.0002174000000000, -0.0007653400000000, 0.0007567300000000 ] - [ -0.0017203400000000, 0.0007108000000000, -0.0012208100000000 ] - [ -0.0000639300000000, -0.0000384500000000, -0.0000485400000000 ] - [ -0.0008499500000000, -0.0003572700000000, 0.0000719000000000 ] - [ -0.0003015100000000, -0.0001920700000000, 0.0000411400000000 ] - [ -0.5930363200000000, -0.0186482900000000, 0.0114308800000000 ] - [ -0.0004600100000000, -0.0005098100000000, 0.0000017400000000 ] - [ -0.0013338900000000, 0.0000060000000000, -0.0000002900000000 ] - [ 0.0006557800000000, 0.0007853300000000, -0.0003396900000000 ] - [ -0.0004358400000000, 0.0006060300000000, 0.0004018500000000 ] - [ 0.0012644100000000, 0.0008550900000000, 0.0002715500000000 ] - [ 0.0003420900000000, 0.0006156100000000, -0.0001454000000000 ] - [ 0.0009002000000000, 0.0056656300000000, 0.0056882200000000 ] - [ 0.0017630700000000, 0.0008404500000000, -0.0002703100000000 ] - [ 0.0016597100000000, -0.0006117200000000, 0.0001871700000000 ] - [ 0.0002047700000000, 0.0009344500000000, -0.0005762400000000 ] - [ -0.0002265400000000, 0.0001514800000000, -0.0000795200000000 ] - [ 0.0008663900000000, 0.0016665300000000, -0.0005992900000000 ] - [ 0.0089547400000000, 0.0026903500000000, 0.0091081900000000 ] - [ 0.0001342700000000, -0.0001620100000000, -0.0001684900000000 ] - [ 0.0084783500000000, 0.0026470900000000, -0.0091538500000000 ] - [ 0.0006638100000000, -0.0001711600000000, 0.0003905100000000 ] - [ 0.0016120500000000, -0.0024943500000000, -0.0018673000000000 ] - [ 0.0028128000000000, -0.0023501400000000, 0.0014580700000000 ] - [ 0.0006404500000000, -0.0001708200000000, 0.0010157000000000 ] - [ -0.0005127900000000, 0.0002280400000000, 0.0003094500000000 ] - [ -0.0005929600000000, 0.0007631000000000, -0.0002826500000000 ] - [ 0.0015179300000000, -0.0003311900000000, 0.0005920400000000 ] - [ 0.0003196900000000, 0.0005638100000000, -0.0005138700000000 ] - [ 0.0012278300000000, 0.0060933100000000, -0.0056925000000000 ] - [ -0.0000075500000000, -0.0002537700000000, 0.0000748400000000 ] - [ -0.0004976600000000, 0.0004028700000000, -0.0005160500000000 ] - [ -0.0011694500000000, -0.0003387600000000, 0.0000205800000000 ] - [ 0.0006500900000000, 0.0000503500000000, 0.0001291100000000 ] - [ -0.0004883700000000, 0.0002119800000000, 0.0004712800000000 ] - [ 0.0007664900000000, -0.0014398900000000, 0.0006805200000000 ] - [ -0.0000855300000000, -0.0004949900000000, -0.0002855700000000 ] - [ 0.0000685300000000, -0.0006211500000000, -0.0003515300000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0021618400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0046900000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021737300000000 ] - [ -0.0002867700000000, -0.0004661000000000, -0.0003144100000000 ] - [ 0.0007130800000000, -0.0001716100000000, -0.0009310400000000 ] - [ 0.0009494900000000, -0.0005239800000000, 0.0015063800000000 ] - [ -0.0005249800000000, 0.0000221400000000, -0.0001132800000000 ] - [ -0.0005565200000000, -0.0020366700000000, 0.0017215200000000 ] - [ -0.0003539700000000, 0.0004268000000000, -0.0004624500000000 ] - [ 0.0001127600000000, -0.0004895500000000, -0.0006920300000000 ] - [ -0.0001127600000000, 0.0004895500000000, -0.0006920300000000 ] - [ 0.0005249800000000, -0.0000221400000000, -0.0001132800000000 ] - [ 0.1205399300000000, -0.0310629600000000, 0.1422380700000000 ] - [ 0.0002867700000000, 0.0004661000000000, -0.0003144100000000 ] - [ -0.0351739800000000, -0.1259029900000000, 0.1448417400000000 ] - [ 0.0006888600000000, -0.0031440600000000, 0.0009911600000000 ] - [ 0.0005565200000000, 0.0020366700000000, 0.0017215200000000 ] - [ 0.0003539700000000, -0.0004268000000000, -0.0004624500000000 ] - [ -0.0006888600000000, 0.0031440600000000, 0.0009911600000000 ] - [ -0.0018038200000000, 0.0012246100000000, 0.0011729100000000 ] - [ -0.1205399300000000, 0.0310629600000000, 0.1422380700000000 ] - [ -0.0009494900000000, 0.0005239800000000, 0.0015063800000000 ] - [ -0.0007130800000000, 0.0001716100000000, -0.0009310400000000 ] - [ 0.0351739800000000, 0.1259029900000000, 0.1448417400000000 ] - [ -0.0002194900000000, -0.0006123800000000, -0.0011608700000000 ] - [ 0.0002194900000000, 0.0006123800000000, -0.0011608700000000 ] - [ 0.0018038200000000, -0.0012246100000000, 0.0011729100000000 ] - [ 0.0004146600000000, -0.0000618300000000, -0.0003901900000000 ] - [ -0.0004218500000000, 0.0009170300000000, 0.0003366000000000 ] - [ 0.0003032500000000, 0.0008406900000000, -0.0006879300000000 ] - [ 0.0004277800000000, 0.0002508900000000, -0.0004089500000000 ] - [ -0.0004146600000000, 0.0000618300000000, -0.0003901900000000 ] - [ -0.0004277800000000, -0.0002508900000000, -0.0004089500000000 ] - [ -0.0005763900000000, -0.0005358100000000, 0.0003389300000000 ] - [ 0.0004218500000000, -0.0009170300000000, 0.0003366000000000 ] - [ 0.0005763900000000, 0.0005358100000000, 0.0003389300000000 ] - [ -0.0003226900000000, 0.0008415600000000, -0.0011337600000000 ] - [ -0.0003032500000000, -0.0008406900000000, -0.0006879300000000 ] - [ 0.0003226900000000, -0.0008415600000000, -0.0011337600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.6012917100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011246200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011241300000000 ] - [ 0.0002738200000000, 0.0003978900000000, -0.0014450500000000 ] - [ 0.0011837600000000, -0.0012012800000000, 0.0003000800000000 ] - [ 0.0007815900000000, 0.0006925900000000, 0.0007220600000000 ] - [ 0.0002408600000000, 0.0011254400000000, 0.0007156900000000 ] - [ 0.0063319000000000, 0.0068388200000000, 0.0043367100000000 ] - [ -0.0000923100000000, -0.0011448500000000, -0.0001472100000000 ] - [ 0.0004162000000000, 0.0007777300000000, -0.0005814400000000 ] - [ -0.0003001900000000, 0.0005556900000000, 0.0007023400000000 ] - [ -0.0001560100000000, 0.0001825100000000, 0.0009092300000000 ] - [ 0.0000923100000000, 0.0011448500000000, -0.0001472100000000 ] - [ 0.0095526600000000, 0.0020997000000000, 0.0043426100000000 ] - [ 0.0004003400000000, -0.0003852400000000, 0.0002534800000000 ] - [ -0.0095526600000000, -0.0020997000000000, 0.0043426100000000 ] - [ 0.0004924600000000, 0.0002135900000000, 0.0011064800000000 ] - [ -0.0016403100000000, 0.0014676700000000, -0.0001161400000000 ] - [ 0.0016403100000000, -0.0014676700000000, -0.0001161400000000 ] - [ 0.0003001900000000, -0.0005556900000000, 0.0007023400000000 ] - [ -0.0000712900000000, -0.0001725900000000, 0.0011519200000000 ] - [ -0.0004003400000000, 0.0003852400000000, 0.0002534800000000 ] - [ -0.0007815900000000, -0.0006925900000000, 0.0007220600000000 ] - [ -0.0001831700000000, 0.0008637700000000, 0.0002411000000000 ] - [ -0.0063319000000000, -0.0068388200000000, 0.0043367100000000 ] - [ 0.0001560100000000, -0.0001825100000000, 0.0009092300000000 ] - [ -0.0002738200000000, -0.0003978900000000, -0.0014450500000000 ] - [ -0.0011837600000000, 0.0012012800000000, 0.0003000800000000 ] - [ 0.0000712900000000, 0.0001725900000000, 0.0011519200000000 ] - [ -0.0004924600000000, -0.0002135900000000, 0.0011064800000000 ] - [ -0.0004162000000000, -0.0007777300000000, -0.0005814400000000 ] - [ -0.0002408600000000, -0.0011254400000000, 0.0007156900000000 ] - [ 0.0001831700000000, -0.0008637700000000, 0.0002411000000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003371500000000, 0.0002849400000000, -0.0005741400000000 ] - [ 0.0131942000000000, -0.0037457000000000, 0.0003970300000000 ] - [ 0.0046775700000000, -0.0042651100000000, -0.0001617200000000 ] - [ -0.0001845900000000, -0.0005356700000000, -0.0000484400000000 ] - [ 0.0000038200000000, -0.0000216900000000, 0.0000790900000000 ] - [ 0.0027337900000000, 0.0055527300000000, 0.0004565800000000 ] - [ -0.0006027500000000, -0.0000115700000000, 0.0001185600000000 ] - [ -0.0002582900000000, -0.0003638100000000, -0.0001339500000000 ] - [ -0.0003667200000000, 0.0001259100000000, 0.0002910100000000 ] - [ -0.0000952400000000, 0.0000280700000000, -0.0001461400000000 ] - [ -0.0000056100000000, 0.0000266400000000, -0.0001867000000000 ] - [ 0.0006324500000000, 0.0000967900000000, 0.0000462400000000 ] - [ 0.0000157000000000, -0.0002333700000000, -0.0001827800000000 ] - [ 0.0005310900000000, 0.0004134500000000, 0.0000512900000000 ] - [ -0.0007465400000000, -0.0000400400000000, 0.0002393800000000 ] - [ 0.0002917500000000, -0.0004961000000000, 0.0000328600000000 ] - [ 0.0003496200000000, 0.0002963800000000, 0.0000229400000000 ] - [ 0.0000815200000000, -0.0000491200000000, 0.0001265200000000 ] - [ -0.0002841800000000, 0.0005312500000000, -0.0000734200000000 ] - [ -0.0018183200000000, 0.0000779500000000, -0.0004071100000000 ] - [ -0.0002497700000000, 0.0003085800000000, -0.0002899000000000 ] - [ -0.0006906200000000, 0.0003778300000000, -0.0000352700000000 ] - [ -0.0001202100000000, 0.0000495500000000, 0.0000334400000000 ] - [ 0.0006811700000000, 0.0009147700000000, 0.0009712700000000 ] - [ -0.0002735800000000, -0.0001590400000000, -0.0001751400000000 ] - [ 0.0002011800000000, 0.0012769000000000, -0.0010406600000000 ] - [ -0.0024558300000000, -0.0002551300000000, -0.0001273900000000 ] - [ 0.0004239600000000, 0.0006207000000000, 0.0003374300000000 ] - [ 0.0942048300000000, -0.0343989100000000, -0.0037876400000000 ] - [ 0.0004659500000000, 0.0008609800000000, -0.0004248000000000 ] - [ -0.0025109400000000, -0.0019845200000000, 0.0035499800000000 ] - [ -0.0011874300000000, -0.0000124700000000, -0.0007576600000000 ] - [ 0.0016016700000000, -0.0177080200000000, -0.0012744600000000 ] - [ 0.0012858400000000, -0.0015798700000000, 0.0002917600000000 ] - [ -0.0001165100000000, -0.0012059300000000, 0.0008108100000000 ] - [ -0.0006176700000000, 0.0006305600000000, -0.0003444700000000 ] - [ -0.0003409800000000, 0.0009833700000000, -0.0008409300000000 ] - [ -0.0006126100000000, -0.0003006500000000, -0.0000107100000000 ] - [ -0.0002714800000000, 0.0003175200000000, 0.0001709300000000 ] - [ 0.0000769500000000, -0.0003733800000000, -0.0003069300000000 ] - [ 0.0000409200000000, -0.0005203600000000, 0.0003722000000000 ] - [ 0.0000875300000000, -0.0000337200000000, 0.0000803300000000 ] - [ -0.1160812000000000, 0.0253111900000000, -0.0217662000000000 ] - [ -0.0007773300000000, 0.0002280900000000, 0.0005839000000000 ] - [ 0.0012021400000000, 0.0004166400000000, 0.0000681100000000 ] - [ 0.0003189600000000, 0.0001311200000000, -0.0008375200000000 ] - [ 0.0018747200000000, -0.0092256300000000, 0.0017966100000000 ] - [ 0.0008189600000000, -0.0002458000000000, -0.0002205000000000 ] - [ -0.0011795700000000, 0.0007176900000000, 0.0022956100000000 ] - [ 0.0006775000000000, 0.0037328100000000, -0.0020839100000000 ] - [ -0.0001067500000000, 0.0001722300000000, -0.0001214600000000 ] - [ -0.0014740000000000, 0.0002614800000000, 0.0000132600000000 ] - [ 0.0002147000000000, 0.0001768100000000, -0.0000377600000000 ] - [ 0.0011127500000000, -0.0006568300000000, 0.0002980700000000 ] - [ -0.0001300500000000, -0.0002027200000000, 0.0001792200000000 ] - [ 0.0006180300000000, -0.0002865300000000, 0.0004918300000000 ] - [ 0.0047713100000000, 0.0061875600000000, -0.0019405200000000 ] - [ 0.0046995100000000, -0.0107363600000000, -0.0060997800000000 ] - [ 0.0027486100000000, -0.0112868400000000, -0.0075072000000000 ] - [ -0.0001008100000000, -0.0003980600000000, 0.0007022600000000 ] - [ -0.0007175400000000, 0.0004535800000000, 0.0000744900000000 ] - [ -0.0085921500000000, 0.0505607700000000, 0.0339822600000000 ] - [ 0.0000725000000000, 0.0006747900000000, -0.0005790700000000 ] - [ 0.0020592600000000, 0.0004548600000000, 0.0000176000000000 ] - [ 0.0000183700000000, -0.0002363400000000, 0.0000583100000000 ] - [ 0.0004883400000000, 0.0006466300000000, -0.0007807400000000 ] - [ 0.0003879800000000, -0.0001725500000000, 0.0011539600000000 ] - [ 0.0008290700000000, -0.0003751100000000, 0.0001293600000000 ] - [ -0.0005690000000000, -0.0001923900000000, 0.0006398300000000 ] - [ -0.0000965700000000, -0.0001177500000000, 0.0008951100000000 ] - [ 0.0001352000000000, -0.0007432100000000, 0.0010937400000000 ] - [ -0.0006574400000000, -0.0007308100000000, 0.0003518000000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003379600000000, -0.0002886900000000, 0.0005989600000000 ] - [ -0.0138825300000000, 0.0036218700000000, -0.0009314700000000 ] - [ -0.0047137100000000, 0.0043670800000000, 0.0002151900000000 ] - [ -0.0003381400000000, -0.0003960300000000, -0.0001510000000000 ] - [ 0.0000540000000000, -0.0000310900000000, 0.0001570800000000 ] - [ -0.0038330700000000, -0.0055941000000000, -0.0006195600000000 ] - [ -0.0004722000000000, 0.0000079200000000, 0.0000837900000000 ] - [ -0.0002873600000000, -0.0005571200000000, 0.0003350600000000 ] - [ 0.0003760700000000, -0.0000370800000000, -0.0000628500000000 ] - [ 0.0000199200000000, -0.0000025800000000, -0.0000855600000000 ] - [ 0.0000815700000000, -0.0000516300000000, -0.0000449300000000 ] - [ 0.0004411400000000, -0.0000986800000000, 0.0001554300000000 ] - [ 0.0000576900000000, 0.0002889400000000, -0.0000451700000000 ] - [ -0.0000116300000000, 0.0005187200000000, -0.0002498800000000 ] - [ 0.0008356000000000, 0.0000702400000000, -0.0000122300000000 ] - [ 0.0002439600000000, -0.0004369800000000, -0.0002334100000000 ] - [ 0.0001957000000000, 0.0006253300000000, 0.0001772400000000 ] - [ -0.0000905400000000, -0.0000387800000000, 0.0001009200000000 ] - [ -0.0002527500000000, 0.0004008700000000, -0.0001270700000000 ] - [ 0.0023608700000000, -0.0010001500000000, 0.0006066200000000 ] - [ 0.0001781100000000, -0.0003636300000000, 0.0000640300000000 ] - [ 0.0017710900000000, -0.0003946100000000, -0.0001736700000000 ] - [ 0.0000629600000000, 0.0000038900000000, 0.0002029100000000 ] - [ -0.0007607000000000, -0.0009334700000000, -0.0007365100000000 ] - [ 0.0002611600000000, 0.0002448600000000, -0.0000575000000000 ] - [ -0.0001833400000000, -0.0013522700000000, 0.0008002100000000 ] - [ 0.0019765500000000, 0.0011714700000000, 0.0003074800000000 ] - [ -0.0004607400000000, -0.0009050600000000, -0.0003041600000000 ] - [ -0.0950129800000000, 0.0325772200000000, 0.0021618400000000 ] - [ 0.0007295900000000, -0.0002017000000000, 0.0004429000000000 ] - [ 0.0027880300000000, 0.0018730300000000, -0.0035909200000000 ] - [ 0.0012054000000000, 0.0002933600000000, 0.0007701900000000 ] - [ -0.0020340500000000, 0.0181208000000000, 0.0012022700000000 ] - [ -0.0012702700000000, 0.0002024100000000, -0.0002851900000000 ] - [ 0.0012813300000000, 0.0005360700000000, -0.0008068300000000 ] - [ 0.0006087800000000, 0.0007407200000000, 0.0003432500000000 ] - [ 0.0005878700000000, -0.0008397800000000, 0.0008486700000000 ] - [ -0.0005775200000000, -0.0003734700000000, 0.0000144000000000 ] - [ 0.0000324900000000, -0.0004674300000000, -0.0001756500000000 ] - [ -0.0000819000000000, 0.0003695100000000, 0.0002979600000000 ] - [ -0.0000425500000000, 0.0005156300000000, -0.0003610000000000 ] - [ -0.0000883100000000, 0.0000330100000000, -0.0000832500000000 ] - [ 0.1182150300000000, -0.0228113800000000, 0.0227547500000000 ] - [ 0.0015317700000000, 0.0006961900000000, -0.0001832400000000 ] - [ -0.0014404600000000, 0.0007652200000000, 0.0007966900000000 ] - [ 0.0001100100000000, 0.0009774500000000, 0.0004055400000000 ] - [ -0.0020983800000000, 0.0087220000000000, -0.0017782500000000 ] - [ 0.0000794100000000, -0.0005657800000000, -0.0006529700000000 ] - [ 0.0020759600000000, 0.0001044400000000, -0.0014174800000000 ] - [ -0.0011096700000000, -0.0026651700000000, 0.0025285200000000 ] - [ -0.0001141800000000, 0.0002380500000000, 0.0001181000000000 ] - [ 0.0005721400000000, 0.0005524800000000, -0.0008859100000000 ] - [ 0.0002524000000000, -0.0001664400000000, 0.0000365100000000 ] - [ -0.0003792800000000, -0.0002603200000000, -0.0007432800000000 ] - [ -0.0003356400000000, 0.0001922300000000, -0.0001819700000000 ] - [ 0.0005331900000000, -0.0000948000000000, 0.0003692900000000 ] - [ -0.0059990900000000, -0.0064656100000000, 0.0015233400000000 ] - [ -0.0037097300000000, 0.0112513500000000, 0.0057713600000000 ] - [ -0.0022821600000000, 0.0101773600000000, 0.0079822100000000 ] - [ -0.0010661100000000, 0.0005807100000000, -0.0002688400000000 ] - [ -0.0000086700000000, 0.0004619100000000, -0.0005252100000000 ] - [ 0.0085320900000000, -0.0516670100000000, -0.0329680000000000 ] - [ 0.0001792200000000, 0.0005061100000000, -0.0002867000000000 ] - [ -0.0018623800000000, -0.0000344200000000, 0.0000014300000000 ] - [ 0.0002054300000000, -0.0001746300000000, -0.0000611500000000 ] - [ -0.0016331200000000, -0.0010253900000000, -0.0000831300000000 ] - [ -0.0011428400000000, -0.0007605400000000, -0.0007289900000000 ] - [ 0.0003391300000000, 0.0001938000000000, 0.0003022200000000 ] - [ -0.0005839500000000, 0.0005781200000000, 0.0002194700000000 ] - [ -0.0008031700000000, -0.0006957500000000, -0.0000272700000000 ] - [ -0.0005600100000000, -0.0003722500000000, -0.0015331700000000 ] - [ 0.0004095100000000, -0.0004565400000000, -0.0012324900000000 ]- atom: 43 displacement: [ -0.0050000000120778, 0.0086602540308713, 0.0000000000000000 ] forces: - [ 0.0004848500000000, 0.0009109800000000, -0.0025993600000000 ] - [ -0.0158260100000000, 0.0073216300000000, -0.0039877300000000 ] - [ -0.0017177400000000, -0.0109497700000000, -0.0063947700000000 ] - [ -0.0005290100000000, -0.0005749800000000, -0.0000717500000000 ] - [ 0.0001186600000000, -0.0001082600000000, -0.0001133700000000 ] - [ 0.0060212200000000, -0.0134104200000000, 0.0024542300000000 ] - [ -0.0005561600000000, 0.0001795400000000, -0.0000221900000000 ] - [ -0.0004720400000000, -0.0002590900000000, 0.0002813100000000 ] - [ 0.0006590900000000, -0.0001716400000000, -0.0000511600000000 ] - [ 0.0000556100000000, -0.0002298600000000, -0.0003926600000000 ] - [ 0.0000404600000000, -0.0000729100000000, -0.0002392800000000 ] - [ 0.0007255300000000, 0.0004425500000000, 0.0003063000000000 ] - [ -0.0001603900000000, 0.0000185600000000, -0.0001500200000000 ] - [ 0.0007926100000000, 0.0005429400000000, -0.0004746500000000 ] - [ 0.0000336800000000, -0.0009957000000000, 0.0010939600000000 ] - [ 0.0003552400000000, -0.0003395300000000, -0.0001537700000000 ] - [ 0.0001412500000000, 0.0003088400000000, 0.0000503100000000 ] - [ -0.0002305300000000, -0.0003059600000000, 0.0003210100000000 ] - [ -0.0001656600000000, 0.0002961700000000, -0.0002404700000000 ] - [ 0.0043535700000000, 0.0005809800000000, 0.0011053500000000 ] - [ 0.0003065700000000, -0.0003533300000000, -0.0000522800000000 ] - [ 0.0010778000000000, 0.0012408900000000, 0.0003189900000000 ] - [ -0.0000684400000000, -0.0000807400000000, -0.0000874700000000 ] - [ -0.0012046900000000, -0.0024083300000000, -0.0016868000000000 ] - [ -0.0003131800000000, -0.0006994700000000, -0.0005486100000000 ] - [ -0.0005890000000000, -0.0032549800000000, 0.0024160800000000 ] - [ -0.0059899300000000, 0.0013283900000000, 0.0017515300000000 ] - [ 0.0035315400000000, 0.0005808200000000, -0.0031995000000000 ] - [ -0.0859834000000000, 0.3445072600000000, 0.1608493900000000 ] - [ -0.0010030600000000, 0.0030520100000000, -0.0021198200000000 ] - [ -0.0032973500000000, -0.0048914000000000, 0.0061206800000000 ] - [ 0.0003867800000000, 0.0005031200000000, 0.0000949800000000 ] - [ -0.0028297200000000, 0.0300933700000000, 0.0237388400000000 ] - [ 0.0002343400000000, 0.0010227200000000, -0.0011874500000000 ] - [ -0.0002116600000000, 0.0003465900000000, -0.0004421800000000 ] - [ -0.0002086600000000, 0.0010018600000000, -0.0002755100000000 ] - [ -0.0010168200000000, 0.0014311000000000, -0.0017228900000000 ] - [ -0.0005729400000000, -0.0004760600000000, -0.0001129900000000 ] - [ 0.0003420900000000, -0.0012520200000000, -0.0008016000000000 ] - [ 0.0004685900000000, 0.0014512400000000, 0.0003191000000000 ] - [ 0.0003456400000000, 0.0018026700000000, -0.0008939100000000 ] - [ -0.0000646400000000, 0.0001850500000000, 0.0003108000000000 ] - [ 0.0794407200000000, -0.4155540600000000, -0.2064073900000000 ] - [ -0.0003428300000000, 0.0007900800000000, 0.0056630400000000 ] - [ -0.0011981700000000, 0.0014904700000000, -0.0004002200000000 ] - [ -0.0001297300000000, 0.0019853700000000, 0.0008215400000000 ] - [ -0.0114152100000000, 0.0192601200000000, -0.0055378300000000 ] - [ 0.0004072700000000, -0.0004887500000000, 0.0000062800000000 ] - [ 0.0007522400000000, -0.0010277700000000, -0.0008474500000000 ] - [ 0.0014069000000000, 0.0064769000000000, -0.0033699400000000 ] - [ -0.0005720100000000, 0.0003356700000000, 0.0003750500000000 ] - [ -0.0005850200000000, -0.0002855500000000, 0.0001123700000000 ] - [ 0.0003246300000000, 0.0001514400000000, 0.0001965300000000 ] - [ 0.0000540200000000, -0.0006097300000000, -0.0000379800000000 ] - [ -0.0002849600000000, 0.0001555500000000, 0.0000959900000000 ] - [ 0.0006372700000000, -0.0001630700000000, 0.0007861800000000 ] - [ 0.0083061800000000, 0.0066852200000000, -0.0025238200000000 ] - [ -0.0039119600000000, 0.0027962400000000, -0.0005480800000000 ] - [ -0.0112123400000000, 0.0137167000000000, 0.0045957600000000 ] - [ 0.0004314400000000, -0.0006160800000000, 0.0012552700000000 ] - [ -0.0024564100000000, 0.0007367600000000, 0.0014992400000000 ] - [ 0.0396298600000000, 0.0121118800000000, 0.0265419500000000 ] - [ 0.0002191400000000, 0.0009119100000000, -0.0004303300000000 ] - [ 0.0031747700000000, 0.0000045800000000, -0.0012643500000000 ] - [ 0.0002546100000000, -0.0002278200000000, -0.0002601900000000 ] - [ -0.0003669400000000, -0.0013786300000000, -0.0009210600000000 ] - [ -0.0005972900000000, -0.0008125600000000, -0.0004814300000000 ] - [ -0.0000214400000000, 0.0004244700000000, 0.0011135200000000 ] - [ -0.0002441600000000, -0.0019065400000000, 0.0017227000000000 ] - [ -0.0000118700000000, -0.0007372100000000, 0.0005454800000000 ] - [ 0.0003126800000000, -0.0008283700000000, 0.0015169300000000 ] - [ 0.0005345200000000, -0.0017120700000000, 0.0026715600000000 ]- atom: 43 displacement: [ 0.0050000000120778, -0.0086602540308713, 0.0000000000000000 ] forces: - [ -0.0004763200000000, -0.0009166100000000, 0.0025803100000000 ] - [ 0.0156432400000000, -0.0074722200000000, 0.0038207000000000 ] - [ 0.0016736900000000, 0.0109540400000000, 0.0063944800000000 ] - [ 0.0000087900000000, -0.0003608700000000, -0.0001280300000000 ] - [ -0.0000556800000000, 0.0000550600000000, 0.0003432600000000 ] - [ -0.0070858500000000, 0.0134974000000000, -0.0025867100000000 ] - [ -0.0005195900000000, -0.0001770000000000, 0.0002225000000000 ] - [ -0.0000852600000000, -0.0006482900000000, -0.0000838900000000 ] - [ -0.0006530200000000, 0.0002657400000000, 0.0002719600000000 ] - [ -0.0001310700000000, 0.0002552100000000, 0.0001580400000000 ] - [ 0.0000355700000000, 0.0000461200000000, 0.0000050100000000 ] - [ 0.0003507000000000, -0.0004467000000000, -0.0001068200000000 ] - [ 0.0002393000000000, 0.0000298100000000, -0.0000740400000000 ] - [ -0.0002724300000000, 0.0003927100000000, 0.0002723900000000 ] - [ 0.0000466100000000, 0.0010243800000000, -0.0008609200000000 ] - [ 0.0001880500000000, -0.0005858400000000, -0.0000480200000000 ] - [ 0.0004063200000000, 0.0006094600000000, 0.0001486500000000 ] - [ 0.0002251600000000, 0.0002096600000000, -0.0000994900000000 ] - [ -0.0003743000000000, 0.0006342300000000, 0.0000395700000000 ] - [ -0.0038262400000000, -0.0015426200000000, -0.0009050200000000 ] - [ -0.0003838300000000, 0.0003019900000000, -0.0001695800000000 ] - [ -0.0000002500000000, -0.0012429700000000, -0.0005204100000000 ] - [ 0.0000059600000000, 0.0001325700000000, 0.0003174500000000 ] - [ 0.0011428100000000, 0.0023946500000000, 0.0019399600000000 ] - [ 0.0003006600000000, 0.0007855700000000, 0.0003201100000000 ] - [ 0.0006257400000000, 0.0031914000000000, -0.0026750500000000 ] - [ 0.0054311600000000, -0.0003932900000000, -0.0015471200000000 ] - [ -0.0035324300000000, -0.0008688700000000, 0.0031963500000000 ] - [ 0.0863111600000000, -0.3271697300000000, -0.1482907400000000 ] - [ 0.0021851500000000, -0.0023653700000000, 0.0021090700000000 ] - [ 0.0034953200000000, 0.0047173700000000, -0.0060794100000000 ] - [ -0.0003816500000000, -0.0002226800000000, -0.0000932800000000 ] - [ 0.0018983100000000, -0.0288022200000000, -0.0229137300000000 ] - [ -0.0001593100000000, -0.0024174600000000, 0.0011501600000000 ] - [ 0.0013554100000000, -0.0010474900000000, 0.0004708600000000 ] - [ 0.0001902800000000, 0.0003676300000000, 0.0002672800000000 ] - [ 0.0012497300000000, -0.0012737300000000, 0.0017052500000000 ] - [ -0.0006185800000000, -0.0002037700000000, 0.0001113200000000 ] - [ -0.0005778000000000, 0.0010864300000000, 0.0007812600000000 ] - [ -0.0004769900000000, -0.0014599900000000, -0.0003419900000000 ] - [ -0.0003588100000000, -0.0018153100000000, 0.0009180600000000 ] - [ 0.0000637200000000, -0.0001852200000000, -0.0003081200000000 ] - [ -0.0792839800000000, 0.3988551400000000, 0.1920994600000000 ] - [ 0.0010619800000000, 0.0001369000000000, -0.0052387400000000 ] - [ 0.0010011100000000, -0.0002955500000000, 0.0012517400000000 ] - [ 0.0005569800000000, -0.0008633300000000, -0.0012387000000000 ] - [ 0.0114298500000000, -0.0202256700000000, 0.0056649900000000 ] - [ 0.0004956300000000, -0.0003150200000000, -0.0008715900000000 ] - [ 0.0001204300000000, 0.0018341800000000, 0.0017887500000000 ] - [ -0.0018249900000000, -0.0053548100000000, 0.0037798400000000 ] - [ 0.0003399800000000, 0.0000861300000000, -0.0003712500000000 ] - [ -0.0003509500000000, 0.0010843900000000, -0.0009604500000000 ] - [ 0.0001535100000000, -0.0001429200000000, -0.0001969400000000 ] - [ 0.0006835100000000, -0.0003092100000000, -0.0003963400000000 ] - [ -0.0001900100000000, -0.0001735900000000, -0.0000979500000000 ] - [ 0.0005108400000000, -0.0002181500000000, 0.0000820000000000 ] - [ -0.0094587500000000, -0.0068244500000000, 0.0020561500000000 ] - [ 0.0050919400000000, -0.0026054300000000, 0.0001167600000000 ] - [ 0.0114716200000000, -0.0146477100000000, -0.0041445400000000 ] - [ -0.0015862900000000, 0.0007915400000000, -0.0008063900000000 ] - [ 0.0017082800000000, 0.0001891300000000, -0.0019268300000000 ] - [ -0.0391044900000000, -0.0135681300000000, -0.0256860700000000 ] - [ 0.0000266800000000, 0.0002720900000000, -0.0004323700000000 ] - [ -0.0029153900000000, 0.0004163000000000, 0.0012594900000000 ] - [ -0.0000236300000000, -0.0001969400000000, 0.0002622200000000 ] - [ -0.0007615400000000, 0.0010164300000000, 0.0000382900000000 ] - [ -0.0001472100000000, -0.0001128000000000, 0.0009095400000000 ] - [ 0.0011804400000000, -0.0005992500000000, -0.0006672800000000 ] - [ -0.0009020900000000, 0.0022766200000000, -0.0008453600000000 ] - [ -0.0008799300000000, -0.0000690000000000, 0.0003241100000000 ] - [ -0.0007376600000000, -0.0002904700000000, -0.0019407700000000 ] - [ -0.0007693300000000, 0.0005203700000000, -0.0035234200000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014743200000000, 0.0001892400000000, -0.0047990300000000 ] - [ -0.0050431400000000, -0.0022075600000000, 0.0061846900000000 ] - [ 0.0032000400000000, -0.0085358100000000, -0.0070348300000000 ] - [ -0.0002855400000000, -0.0005310000000000, -0.0003105800000000 ] - [ 0.0002333500000000, -0.0000859000000000, -0.0002347300000000 ] - [ 0.0004106000000000, 0.0006304100000000, 0.0063269700000000 ] - [ -0.0005531900000000, 0.0000878900000000, -0.0001258100000000 ] - [ -0.0011463000000000, 0.0008626500000000, -0.0000721400000000 ] - [ -0.0000328900000000, 0.0002037600000000, -0.0002318400000000 ] - [ 0.0000808700000000, -0.0002529500000000, -0.0005859200000000 ] - [ -0.0001401800000000, 0.0001544100000000, -0.0006514000000000 ] - [ 0.0006096000000000, 0.0001267200000000, -0.0002915900000000 ] - [ 0.0002207200000000, -0.0003352200000000, 0.0002749700000000 ] - [ 0.0006686100000000, 0.0004548100000000, -0.0004256200000000 ] - [ -0.0004793500000000, -0.0005436200000000, 0.0010086100000000 ] - [ 0.0007664100000000, 0.0003762100000000, -0.0001078800000000 ] - [ 0.0000784200000000, 0.0003155200000000, 0.0001539600000000 ] - [ 0.0000001300000000, -0.0002521800000000, -0.0001772900000000 ] - [ -0.0000644400000000, 0.0004506500000000, -0.0001799700000000 ] - [ -0.0000631700000000, -0.0008487600000000, 0.0003133300000000 ] - [ -0.0003337700000000, 0.0000116600000000, 0.0002429800000000 ] - [ 0.0003884100000000, 0.0006901400000000, 0.0004563000000000 ] - [ -0.0002752500000000, -0.0001358400000000, -0.0002821000000000 ] - [ 0.0003872500000000, 0.0000382900000000, 0.0010019300000000 ] - [ -0.0002950700000000, -0.0001805100000000, -0.0001925900000000 ] - [ 0.0001426400000000, -0.0001432300000000, -0.0000923100000000 ] - [ -0.0048062200000000, 0.0008744300000000, 0.0019567200000000 ] - [ 0.0045665800000000, -0.0006256200000000, -0.0035188700000000 ] - [ -0.0090523600000000, 0.1869893200000000, 0.1658259600000000 ] - [ -0.0004757200000000, 0.0026087800000000, -0.0023616400000000 ] - [ -0.0020976600000000, -0.0033385000000000, 0.0042466900000000 ] - [ -0.0004154900000000, 0.0000973800000000, -0.0004022200000000 ] - [ 0.0079982300000000, 0.0210345100000000, -0.0052202100000000 ] - [ 0.0065733700000000, -0.0012610700000000, -0.0037557700000000 ] - [ 0.0001201100000000, -0.0016894400000000, 0.0011861500000000 ] - [ -0.0002578800000000, 0.0006408600000000, -0.0002250700000000 ] - [ -0.0011741100000000, 0.0020590300000000, -0.0024900100000000 ] - [ -0.0002099100000000, -0.0010159600000000, -0.0007466600000000 ] - [ 0.0004636600000000, -0.0010754500000000, -0.0011989700000000 ] - [ 0.0000884300000000, 0.0002354500000000, -0.0010156100000000 ] - [ 0.0000075000000000, 0.0001878600000000, 0.0002904700000000 ] - [ 0.0000385500000000, 0.0001134200000000, 0.0006727300000000 ] - [ -0.0217204100000000, -0.2469893200000000, -0.1982507700000000 ] - [ -0.0007715400000000, 0.0022272300000000, 0.0065148800000000 ] - [ 0.0007017700000000, 0.0014883100000000, -0.0002793500000000 ] - [ 0.0000620300000000, 0.0015341400000000, 0.0007072500000000 ] - [ 0.0008095600000000, -0.0019911700000000, -0.0031108400000000 ] - [ 0.0003001000000000, -0.0003207800000000, 0.0001409900000000 ] - [ -0.0001007700000000, -0.0013936900000000, 0.0107030800000000 ] - [ 0.0012681300000000, 0.0062853200000000, -0.0020418500000000 ] - [ -0.0003611300000000, 0.0002031400000000, 0.0007078700000000 ] - [ -0.0043184600000000, -0.0009206800000000, 0.0019143800000000 ] - [ -0.0000992900000000, -0.0002250600000000, -0.0000442700000000 ] - [ 0.0002357000000000, -0.0005701900000000, 0.0005291600000000 ] - [ 0.0003552400000000, -0.0006178600000000, 0.0000969300000000 ] - [ 0.0005129700000000, 0.0002469400000000, 0.0012929800000000 ] - [ 0.0029286900000000, 0.0030476800000000, -0.0048570100000000 ] - [ -0.0011637600000000, -0.0076944600000000, -0.0049178700000000 ] - [ -0.0065211000000000, -0.0018015700000000, -0.0002996600000000 ] - [ 0.0006371300000000, -0.0009460600000000, 0.0020014100000000 ] - [ -0.0033291400000000, 0.0016876400000000, 0.0021158000000000 ] - [ 0.0263768500000000, 0.0535187100000000, 0.0280119600000000 ] - [ -0.0003165000000000, 0.0010947600000000, 0.0001465600000000 ] - [ 0.0026623300000000, 0.0000291400000000, -0.0015874700000000 ] - [ 0.0001699900000000, -0.0002558000000000, 0.0007965700000000 ] - [ -0.0002231400000000, 0.0005642900000000, -0.0018954800000000 ] - [ 0.0002704200000000, -0.0003562300000000, -0.0000695000000000 ] - [ -0.0000946000000000, 0.0003613400000000, 0.0015103700000000 ] - [ -0.0003654200000000, -0.0014097000000000, 0.0023331700000000 ] - [ 0.0001234400000000, -0.0001987300000000, 0.0002318700000000 ] - [ 0.0002418300000000, -0.0015509300000000, 0.0022673600000000 ] - [ 0.0004129400000000, -0.0014211900000000, 0.0019196800000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0014849200000000, -0.0001842000000000, 0.0048292000000000 ] - [ 0.0047346500000000, 0.0021233300000000, -0.0063615000000000 ] - [ -0.0031746000000000, 0.0085775700000000, 0.0070592600000000 ] - [ -0.0002306500000000, -0.0004044300000000, 0.0001123000000000 ] - [ -0.0001730600000000, 0.0000334700000000, 0.0004681100000000 ] - [ -0.0014686600000000, -0.0007400400000000, -0.0064795100000000 ] - [ -0.0005219100000000, -0.0000842100000000, 0.0003283000000000 ] - [ 0.0006037600000000, -0.0017896200000000, 0.0002715300000000 ] - [ 0.0000416100000000, -0.0001138200000000, 0.0004611500000000 ] - [ -0.0001587000000000, 0.0002821000000000, 0.0003580900000000 ] - [ 0.0002174600000000, -0.0001829000000000, 0.0004237200000000 ] - [ 0.0004645900000000, -0.0001328500000000, 0.0004936600000000 ] - [ -0.0001504700000000, 0.0003904100000000, -0.0005055500000000 ] - [ -0.0001522900000000, 0.0004799600000000, 0.0002292200000000 ] - [ 0.0005582800000000, 0.0005754300000000, -0.0007825800000000 ] - [ -0.0002288800000000, -0.0013108600000000, -0.0000927900000000 ] - [ 0.0004732700000000, 0.0006013100000000, 0.0000455100000000 ] - [ -0.0000103700000000, 0.0001637600000000, 0.0004055100000000 ] - [ -0.0004781900000000, 0.0004772500000000, -0.0000208400000000 ] - [ 0.0006135500000000, -0.0000830000000000, -0.0001128600000000 ] - [ 0.0002616500000000, -0.0000640500000000, -0.0004750600000000 ] - [ 0.0006948900000000, -0.0006949100000000, -0.0006605200000000 ] - [ 0.0002141800000000, 0.0001895100000000, 0.0005154600000000 ] - [ -0.0004739900000000, -0.0000695500000000, -0.0007793300000000 ] - [ 0.0002781700000000, 0.0002666500000000, -0.0000377000000000 ] - [ -0.0001349900000000, 0.0000543600000000, -0.0001305200000000 ] - [ 0.0042765300000000, 0.0000793700000000, -0.0017595900000000 ] - [ -0.0046067600000000, 0.0003486500000000, 0.0035312200000000 ] - [ 0.0080211400000000, -0.1782367400000000, -0.1638498000000000 ] - [ 0.0016761000000000, -0.0019448600000000, 0.0023727700000000 ] - [ 0.0023583400000000, 0.0031976600000000, -0.0042545700000000 ] - [ 0.0004258800000000, 0.0001844600000000, 0.0004077400000000 ] - [ -0.0083469100000000, -0.0208053000000000, 0.0048959400000000 ] - [ -0.0066121200000000, -0.0001019700000000, 0.0037531300000000 ] - [ 0.0010563300000000, 0.0010136600000000, -0.0011875600000000 ] - [ 0.0002478500000000, 0.0007325800000000, 0.0002209700000000 ] - [ 0.0014142400000000, -0.0019104800000000, 0.0024885000000000 ] - [ -0.0009825700000000, 0.0003426300000000, 0.0007529400000000 ] - [ -0.0007040100000000, 0.0009315000000000, 0.0012003200000000 ] - [ -0.0000850300000000, -0.0002368600000000, 0.0010157200000000 ] - [ -0.0000030900000000, -0.0001866300000000, -0.0002882700000000 ] - [ -0.0000384900000000, -0.0001145900000000, -0.0006765800000000 ] - [ 0.0228046800000000, 0.2386470400000000, 0.1962205700000000 ] - [ 0.0015279800000000, -0.0013596100000000, -0.0061754400000000 ] - [ -0.0009486900000000, -0.0003094500000000, 0.0011421100000000 ] - [ 0.0003675700000000, -0.0004310100000000, -0.0011491000000000 ] - [ -0.0010674400000000, 0.0016365200000000, 0.0030697800000000 ] - [ 0.0005997700000000, -0.0004840800000000, -0.0010134600000000 ] - [ 0.0009746900000000, 0.0022761000000000, -0.0100093700000000 ] - [ -0.0016984200000000, -0.0051750700000000, 0.0024817800000000 ] - [ 0.0001333500000000, 0.0002175100000000, -0.0007154600000000 ] - [ 0.0034505200000000, 0.0017355700000000, -0.0027983300000000 ] - [ 0.0005809400000000, 0.0002388600000000, 0.0000455900000000 ] - [ 0.0005051700000000, -0.0003503800000000, -0.0009699000000000 ] - [ -0.0008371100000000, 0.0006117300000000, -0.0000949200000000 ] - [ 0.0006329300000000, -0.0006340700000000, -0.0004331600000000 ] - [ -0.0041017900000000, -0.0032470200000000, 0.0044362900000000 ] - [ 0.0023445100000000, 0.0078549800000000, 0.0045534400000000 ] - [ 0.0069845400000000, 0.0006124000000000, 0.0007312100000000 ] - [ -0.0017976500000000, 0.0011241200000000, -0.0015654800000000 ] - [ 0.0026125400000000, -0.0007791400000000, -0.0025680200000000 ] - [ -0.0258602700000000, -0.0539491200000000, -0.0272726000000000 ] - [ 0.0005639400000000, 0.0000828700000000, -0.0010157800000000 ] - [ -0.0024269100000000, 0.0003829400000000, 0.0015940700000000 ] - [ 0.0000584500000000, -0.0001651200000000, -0.0008027700000000 ] - [ -0.0009243600000000, -0.0009410800000000, 0.0010337200000000 ] - [ -0.0010208700000000, -0.0005774900000000, 0.0005075600000000 ] - [ 0.0012653500000000, -0.0005455100000000, -0.0010826500000000 ] - [ -0.0007834500000000, 0.0017960100000000, -0.0014754100000000 ] - [ -0.0010202700000000, -0.0006040400000000, 0.0006416300000000 ] - [ -0.0006699800000000, 0.0004381100000000, -0.0027000500000000 ] - [ -0.0006615200000000, 0.0002436700000000, -0.0028010100000000 ]- atom: 44 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0143891800000000, -0.0089551300000000, 0.0074961700000000 ] - [ 0.0181604700000000, -0.0138667600000000, -0.0120094500000000 ] - [ -0.0012749700000000, -0.0006321700000000, 0.0035836700000000 ] - [ -0.0000844100000000, -0.0004784400000000, -0.0001348300000000 ] - [ 0.0009762900000000, -0.0000999300000000, -0.0006962700000000 ] - [ -0.0001045700000000, -0.0003344800000000, -0.0001450100000000 ] - [ -0.0006159800000000, -0.0000185900000000, 0.0000858400000000 ] - [ -0.0006724200000000, 0.0003086600000000, -0.0002003300000000 ] - [ 0.0001061200000000, -0.0000350400000000, 0.0004097800000000 ] - [ -0.0004047300000000, 0.0001787400000000, 0.0000457800000000 ] - [ 0.0007058900000000, 0.0004605600000000, 0.0004378600000000 ] - [ 0.0011467500000000, 0.0003197100000000, 0.0006978600000000 ] - [ 0.0011991100000000, -0.0009417200000000, 0.0000576100000000 ] - [ 0.0005637300000000, 0.0005239400000000, -0.0000767300000000 ] - [ 0.0000516100000000, 0.0001569100000000, -0.0000111400000000 ] - [ -0.0010440100000000, -0.0022335400000000, -0.0006876200000000 ] - [ -0.0007382800000000, -0.0016248200000000, -0.0004644900000000 ] - [ -0.0000364300000000, 0.0001528600000000, 0.0005434600000000 ] - [ -0.0018208700000000, 0.0007623500000000, -0.0002793600000000 ] - [ -0.0000988300000000, -0.0004721800000000, 0.0000567400000000 ] - [ 0.0002986300000000, 0.0007605900000000, -0.0007853900000000 ] - [ 0.0002891500000000, 0.0003260800000000, 0.0000419600000000 ] - [ -0.0002084300000000, 0.0015304500000000, 0.0001848300000000 ] - [ 0.0004481800000000, -0.0000389400000000, -0.0003343400000000 ] - [ 0.0001753600000000, 0.0001286900000000, 0.0001969400000000 ] - [ 0.0000199300000000, -0.0001174700000000, 0.0001460000000000 ] - [ -0.0001556900000000, 0.0003218600000000, 0.0001686500000000 ] - [ 0.2448733700000000, 0.1489769400000000, -0.1647426500000000 ] - [ -0.0006798900000000, 0.0020080700000000, 0.0008765500000000 ] - [ 0.0009716400000000, -0.0023439700000000, 0.0015331500000000 ] - [ -0.0037112400000000, -0.0023557200000000, 0.0026354300000000 ] - [ -0.0039345700000000, 0.0009335400000000, -0.0037790100000000 ] - [ 0.0000728900000000, 0.0011634400000000, 0.0007411800000000 ] - [ 0.0050810100000000, 0.0025430400000000, -0.0214644100000000 ] - [ -0.0008984500000000, -0.0008768900000000, 0.0008923700000000 ] - [ -0.0093520800000000, 0.0028261400000000, -0.0084546300000000 ] - [ 0.0000915300000000, -0.0011416700000000, 0.0009308000000000 ] - [ -0.0015726000000000, -0.0004181100000000, 0.0002720500000000 ] - [ -0.0026921800000000, 0.0017087100000000, 0.0020518900000000 ] - [ -0.0008001200000000, -0.0006778300000000, 0.0008093600000000 ] - [ -0.0000775600000000, -0.0000572400000000, -0.0004773200000000 ] - [ -0.0002310400000000, -0.0007546700000000, -0.0000344400000000 ] - [ -0.0005748600000000, -0.0012880700000000, -0.0015841800000000 ] - [ -0.3367454200000000, -0.1432124000000000, 0.2593393700000000 ] - [ 0.0012827300000000, 0.0009192700000000, -0.0004966200000000 ] - [ 0.0011010600000000, -0.0012385000000000, -0.0021857500000000 ] - [ -0.0002544600000000, -0.0000291200000000, 0.0001441600000000 ] - [ 0.0095872600000000, 0.0011510100000000, 0.0052573400000000 ] - [ -0.0068534900000000, -0.0039606300000000, 0.0080718600000000 ] - [ 0.0010897300000000, 0.0033498300000000, -0.0023749200000000 ] - [ -0.0001734900000000, 0.0001212000000000, -0.0002336200000000 ] - [ -0.0018939700000000, 0.0088445000000000, 0.0040296800000000 ] - [ 0.0011410900000000, 0.0036294800000000, 0.0012643400000000 ] - [ 0.0039464800000000, -0.0016012800000000, 0.0025254400000000 ] - [ 0.0007032100000000, -0.0015284100000000, 0.0007292700000000 ] - [ 0.0013235600000000, -0.0002634100000000, 0.0005609600000000 ] - [ 0.0040168900000000, 0.0029199800000000, -0.0081722600000000 ] - [ 0.0001946200000000, -0.0003827000000000, -0.0004134100000000 ] - [ 0.0003455700000000, -0.0012546900000000, -0.0007070000000000 ] - [ -0.0005755800000000, 0.0007192400000000, -0.0002829500000000 ] - [ 0.0696651600000000, 0.0069616800000000, -0.0700000200000000 ] - [ -0.0003763400000000, -0.0012655300000000, -0.0006592200000000 ] - [ 0.0008709500000000, 0.0005864000000000, -0.0011674900000000 ] - [ 0.0000749300000000, -0.0000082600000000, -0.0001724600000000 ] - [ -0.0005506900000000, -0.0005320700000000, -0.0005236500000000 ] - [ 0.0001959100000000, -0.0000083000000000, -0.0010758500000000 ] - [ 0.0032994200000000, -0.0008639400000000, 0.0023548300000000 ] - [ 0.0038495100000000, -0.0017771100000000, -0.0035135600000000 ] - [ -0.0009349400000000, 0.0028066100000000, -0.0025473500000000 ] - [ 0.0178580000000000, -0.0016697600000000, 0.0049071300000000 ] - [ -0.0000076800000000, 0.0004408000000000, -0.0012544900000000 ] - [ -0.0012383100000000, 0.0008181800000000, -0.0019380600000000 ]- atom: 44 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0143970000000000, 0.0089034600000000, -0.0075161200000000 ] - [ -0.0188655100000000, 0.0147269200000000, 0.0129657100000000 ] - [ 0.0012713700000000, 0.0006415200000000, -0.0035786200000000 ] - [ -0.0004379200000000, -0.0004565900000000, -0.0000650400000000 ] - [ -0.0009156700000000, 0.0000378900000000, 0.0009229300000000 ] - [ -0.0009773700000000, 0.0003372300000000, -0.0000537400000000 ] - [ -0.0004611500000000, 0.0000170700000000, 0.0001171300000000 ] - [ 0.0001075700000000, -0.0012099700000000, 0.0003959500000000 ] - [ -0.0000958500000000, 0.0001251100000000, -0.0001821400000000 ] - [ 0.0003295300000000, -0.0001589300000000, -0.0002798200000000 ] - [ -0.0006280300000000, -0.0004798500000000, -0.0006744900000000 ] - [ -0.0000693000000000, -0.0003228700000000, -0.0004929200000000 ] - [ -0.0011377700000000, 0.0009789300000000, -0.0002740900000000 ] - [ -0.0000426800000000, 0.0004105800000000, -0.0001226900000000 ] - [ 0.0000220300000000, -0.0001343400000000, 0.0002447700000000 ] - [ 0.0015912300000000, 0.0013039100000000, 0.0004884000000000 ] - [ 0.0012739200000000, 0.0025574700000000, 0.0006695800000000 ] - [ 0.0000253700000000, -0.0002428100000000, -0.0003161400000000 ] - [ 0.0012865000000000, 0.0001806400000000, 0.0000748500000000 ] - [ 0.0006469600000000, -0.0004625500000000, 0.0001480000000000 ] - [ -0.0003681800000000, -0.0008190300000000, 0.0005579000000000 ] - [ 0.0007938900000000, -0.0003343900000000, -0.0002456000000000 ] - [ 0.0001521200000000, -0.0014782800000000, 0.0000433300000000 ] - [ -0.0005269500000000, 0.0000110900000000, 0.0005750900000000 ] - [ -0.0001928800000000, -0.0000438800000000, -0.0004269200000000 ] - [ -0.0000041900000000, 0.0000323500000000, -0.0003749500000000 ] - [ -0.0003871900000000, 0.0006132400000000, 0.0000355700000000 ] - [ -0.2360302500000000, -0.1407019800000000, 0.1539196000000000 ] - [ -0.0004798100000000, -0.0013205400000000, -0.0008633600000000 ] - [ 0.0002163200000000, 0.0030184400000000, -0.0015334200000000 ] - [ 0.0039744500000000, 0.0022083100000000, -0.0026399000000000 ] - [ 0.0039651700000000, -0.0006592500000000, 0.0038023900000000 ] - [ -0.0003414600000000, -0.0010089800000000, -0.0007360300000000 ] - [ -0.0053654400000000, -0.0036741100000000, 0.0212602000000000 ] - [ 0.0020672500000000, 0.0001989800000000, -0.0008892000000000 ] - [ 0.0093639400000000, -0.0014526500000000, 0.0084808300000000 ] - [ 0.0001459000000000, 0.0012979900000000, -0.0009421600000000 ] - [ 0.0003762800000000, -0.0002557000000000, -0.0002666900000000 ] - [ 0.0024457200000000, -0.0018531400000000, -0.0020513600000000 ] - [ 0.0008023100000000, 0.0006917600000000, -0.0008257400000000 ] - [ 0.0000783800000000, 0.0000572800000000, 0.0004844300000000 ] - [ 0.0002276700000000, 0.0007580800000000, 0.0000410900000000 ] - [ 0.0017349300000000, 0.0016696100000000, 0.0007152300000000 ] - [ 0.3291890900000000, 0.1345345000000000, -0.2475830300000000 ] - [ -0.0015206600000000, 0.0002638700000000, 0.0013556700000000 ] - [ -0.0006686900000000, 0.0023337000000000, 0.0017441100000000 ] - [ 0.0000096800000000, -0.0003896300000000, -0.0001506500000000 ] - [ -0.0087136300000000, -0.0019766800000000, -0.0061515300000000 ] - [ 0.0078030800000000, 0.0047099100000000, -0.0071498200000000 ] - [ -0.0015266300000000, -0.0022525400000000, 0.0028114700000000 ] - [ -0.0000564700000000, 0.0003008500000000, 0.0002327800000000 ] - [ 0.0009577300000000, -0.0080861400000000, -0.0048138900000000 ] - [ -0.0006586600000000, -0.0036222600000000, -0.0012655900000000 ] - [ -0.0032272600000000, 0.0006940200000000, -0.0029746900000000 ] - [ -0.0011755300000000, 0.0015027800000000, -0.0007228100000000 ] - [ -0.0001733900000000, -0.0001228800000000, 0.0002980100000000 ] - [ -0.0051822400000000, -0.0031524800000000, 0.0078293900000000 ] - [ 0.0009853900000000, 0.0005538700000000, -0.0000242700000000 ] - [ 0.0000874200000000, 0.0001453800000000, 0.0011383600000000 ] - [ -0.0005841200000000, -0.0005425100000000, 0.0007292800000000 ] - [ -0.0696263100000000, -0.0057841200000000, 0.0681702500000000 ] - [ 0.0006062300000000, 0.0000780200000000, 0.0015155800000000 ] - [ -0.0006193400000000, 0.0005929700000000, 0.0002997400000000 ] - [ 0.0001661500000000, 0.0004314000000000, 0.0001711900000000 ] - [ 0.0007797700000000, 0.0001077800000000, 0.0005220200000000 ] - [ -0.0013363200000000, -0.0003672700000000, 0.0002105700000000 ] - [ -0.0040962200000000, -0.0000353700000000, -0.0019452800000000 ] - [ -0.0026716500000000, 0.0015774900000000, 0.0039163900000000 ] - [ -0.0002200900000000, -0.0024199900000000, 0.0034059700000000 ] - [ -0.0190690900000000, 0.0007751000000000, -0.0040617100000000 ] - [ -0.0004195100000000, -0.0015566200000000, 0.0008276200000000 ] - [ 0.0009930500000000, -0.0020011400000000, 0.0010730200000000 ]- atom: 44 displacement: [ -0.0050000000120778, 0.0086602540308713, 0.0000000000000000 ] forces: - [ 0.0030967200000000, 0.0061373500000000, -0.0006799000000000 ] - [ -0.0282853000000000, 0.0317420800000000, 0.0221466700000000 ] - [ 0.0002040100000000, -0.0005470000000000, -0.0006333600000000 ] - [ -0.0003691900000000, -0.0004793500000000, -0.0001138300000000 ] - [ -0.0002833200000000, -0.0005570900000000, -0.0000904500000000 ] - [ -0.0007281800000000, 0.0007706500000000, 0.0003590900000000 ] - [ -0.0005196500000000, 0.0000599300000000, 0.0001527100000000 ] - [ 0.0011792400000000, -0.0027760200000000, 0.0006238000000000 ] - [ 0.0000561000000000, -0.0000496400000000, 0.0001112200000000 ] - [ 0.0001021000000000, -0.0002994300000000, -0.0002146800000000 ] - [ -0.0000999200000000, -0.0001456100000000, -0.0004696200000000 ] - [ 0.0004729400000000, 0.0001657500000000, -0.0000590700000000 ] - [ -0.0017685400000000, -0.0015271700000000, -0.0002169200000000 ] - [ 0.0002976800000000, 0.0004573000000000, -0.0000310100000000 ] - [ -0.0008366500000000, -0.0005139200000000, 0.0006916200000000 ] - [ -0.0007492700000000, -0.0025454900000000, -0.0007053700000000 ] - [ -0.0005918500000000, 0.0006794700000000, 0.0002410500000000 ] - [ -0.0000411600000000, -0.0001061900000000, 0.0000511000000000 ] - [ 0.0000919100000000, 0.0001360000000000, -0.0000780700000000 ] - [ 0.0006617200000000, -0.0005323400000000, 0.0001526600000000 ] - [ 0.0009911500000000, -0.0008958100000000, -0.0004474700000000 ] - [ 0.0006722500000000, -0.0000709100000000, -0.0001742900000000 ] - [ 0.0005866100000000, -0.0005552000000000, 0.0000417900000000 ] - [ 0.0004918200000000, -0.0002463600000000, 0.0016809200000000 ] - [ -0.0000620100000000, -0.0000249200000000, -0.0000987000000000 ] - [ -0.0000158100000000, -0.0002176000000000, 0.0000364000000000 ] - [ -0.0005993900000000, 0.0005370000000000, 0.0000575400000000 ] - [ -0.0067908000000000, 0.1045080600000000, -0.0173999500000000 ] - [ -0.0004018800000000, -0.0010809800000000, -0.0006373500000000 ] - [ 0.0007527500000000, 0.0008366300000000, 0.0000261000000000 ] - [ 0.0007261400000000, -0.0004151500000000, -0.0001737400000000 ] - [ 0.0014856600000000, 0.0007385500000000, 0.0014477600000000 ] - [ -0.0001428600000000, -0.0008195900000000, -0.0006003700000000 ] - [ 0.0133781100000000, 0.0105219300000000, -0.0048081100000000 ] - [ 0.0008609100000000, -0.0000160100000000, -0.0002847500000000 ] - [ 0.0021517700000000, 0.0006987200000000, 0.0019345600000000 ] - [ 0.0002916400000000, -0.0001083400000000, 0.0003017000000000 ] - [ -0.0003497900000000, -0.0001250100000000, 0.0000793200000000 ] - [ 0.0009421900000000, -0.0006708200000000, -0.0006445400000000 ] - [ 0.0005152300000000, 0.0033692900000000, -0.0018457700000000 ] - [ 0.0000272700000000, 0.0001636900000000, -0.0000218200000000 ] - [ -0.0001464300000000, 0.0004068900000000, 0.0000826600000000 ] - [ 0.0009518500000000, 0.0011407000000000, 0.0016979200000000 ] - [ 0.0479334000000000, -0.1378312300000000, -0.0277216000000000 ] - [ -0.0004645300000000, 0.0005162700000000, 0.0005848900000000 ] - [ -0.0002157800000000, 0.0013388700000000, 0.0004179500000000 ] - [ -0.0004480700000000, -0.0004666100000000, -0.0008560600000000 ] - [ -0.0020832700000000, -0.0008303000000000, -0.0019299500000000 ] - [ 0.0075548600000000, 0.0099340200000000, -0.0054803800000000 ] - [ -0.0002406800000000, 0.0007710300000000, 0.0003104000000000 ] - [ -0.0002451700000000, 0.0003380000000000, -0.0000277800000000 ] - [ 0.0083777600000000, 0.0083922700000000, -0.0071999700000000 ] - [ 0.0023753100000000, 0.0026679700000000, 0.0006601000000000 ] - [ -0.0004344700000000, -0.0004469300000000, -0.0013784000000000 ] - [ -0.0017926200000000, 0.0018361500000000, -0.0000825600000000 ] - [ 0.0003729900000000, -0.0004065800000000, 0.0002699400000000 ] - [ -0.0002245500000000, -0.0006834900000000, -0.0011270100000000 ] - [ 0.0006018300000000, 0.0003225500000000, 0.0003142000000000 ] - [ 0.0001432800000000, 0.0001201700000000, 0.0006020600000000 ] - [ -0.0006342700000000, 0.0002031800000000, -0.0003652800000000 ] - [ -0.0408048800000000, -0.0306019700000000, 0.0396067900000000 ] - [ 0.0006434600000000, 0.0001100500000000, 0.0008867200000000 ] - [ -0.0000179600000000, 0.0005319000000000, -0.0003787200000000 ] - [ 0.0005075000000000, 0.0005495100000000, -0.0002644800000000 ] - [ 0.0002857800000000, -0.0002470600000000, 0.0002455500000000 ] - [ -0.0007029400000000, -0.0004804700000000, -0.0002078700000000 ] - [ -0.0025961600000000, -0.0007627200000000, -0.0002290300000000 ] - [ -0.0007118600000000, 0.0006786500000000, 0.0019291900000000 ] - [ -0.0003972600000000, -0.0008546500000000, 0.0008580100000000 ] - [ -0.0046785700000000, -0.0012008500000000, -0.0005422500000000 ] - [ -0.0002934900000000, -0.0003718700000000, -0.0002426700000000 ] - [ -0.0000154300000000, -0.0008699000000000, -0.0001392500000000 ]- atom: 44 displacement: [ 0.0050000000120778, -0.0086602540308713, 0.0000000000000000 ] forces: - [ -0.0029871300000000, -0.0060478800000000, 0.0006029800000000 ] - [ 0.0270844300000000, -0.0310004300000000, -0.0208681900000000 ] - [ -0.0002007200000000, 0.0005506600000000, 0.0006112100000000 ] - [ -0.0001555800000000, -0.0004534000000000, -0.0000859900000000 ] - [ 0.0003377800000000, 0.0005052000000000, 0.0003310900000000 ] - [ -0.0003546000000000, -0.0007652200000000, -0.0005679600000000 ] - [ -0.0005551700000000, -0.0000616200000000, 0.0000489300000000 ] - [ -0.0017054700000000, 0.0018374100000000, -0.0004197600000000 ] - [ -0.0000469900000000, 0.0001394100000000, 0.0001146900000000 ] - [ -0.0001743500000000, 0.0003231900000000, -0.0000208100000000 ] - [ 0.0001701700000000, 0.0001158000000000, 0.0002308200000000 ] - [ 0.0005987500000000, -0.0001652400000000, 0.0002553700000000 ] - [ 0.0018604500000000, 0.0015606400000000, 0.0000007000000000 ] - [ 0.0002250000000000, 0.0004750100000000, -0.0001685500000000 ] - [ 0.0009257200000000, 0.0005405000000000, -0.0004622000000000 ] - [ 0.0012882700000000, 0.0016194500000000, 0.0005083300000000 ] - [ 0.0011382100000000, 0.0002520800000000, -0.0000358700000000 ] - [ 0.0000315100000000, 0.0000149200000000, 0.0001730400000000 ] - [ -0.0006191500000000, 0.0007864100000000, -0.0001190700000000 ] - [ -0.0001160100000000, -0.0003993600000000, 0.0000495900000000 ] - [ -0.0010717400000000, 0.0008481000000000, 0.0002213800000000 ] - [ 0.0004090100000000, 0.0000628100000000, -0.0000295900000000 ] - [ -0.0006424500000000, 0.0005961200000000, 0.0001977500000000 ] - [ -0.0005749700000000, 0.0002190000000000, -0.0014573300000000 ] - [ 0.0000437200000000, 0.0001069600000000, -0.0001364900000000 ] - [ 0.0000334900000000, 0.0001379400000000, -0.0002729500000000 ] - [ 0.0000532900000000, 0.0003954800000000, 0.0001449900000000 ] - [ 0.0051822900000000, -0.1067697100000000, 0.0191473400000000 ] - [ -0.0007628600000000, 0.0017571900000000, 0.0006390900000000 ] - [ 0.0004307500000000, -0.0001439100000000, -0.0000352600000000 ] - [ -0.0004602400000000, 0.0002770600000000, 0.0001701400000000 ] - [ -0.0014502600000000, -0.0004509400000000, -0.0014204100000000 ] - [ -0.0001249700000000, 0.0009674500000000, 0.0005951300000000 ] - [ -0.0131705200000000, -0.0115723400000000, 0.0048256300000000 ] - [ 0.0003087100000000, -0.0006614200000000, 0.0002866900000000 ] - [ -0.0021246500000000, 0.0006746000000000, -0.0019011700000000 ] - [ -0.0000544700000000, 0.0002703600000000, -0.0003166300000000 ] - [ -0.0008344700000000, -0.0005500300000000, -0.0000792000000000 ] - [ -0.0011649900000000, 0.0005036700000000, 0.0006225400000000 ] - [ -0.0005203800000000, -0.0034327300000000, 0.0018762000000000 ] - [ -0.0000267500000000, -0.0001629100000000, 0.0000346000000000 ] - [ 0.0001455300000000, -0.0003997300000000, -0.0000817100000000 ] - [ 0.0002020200000000, -0.0007522200000000, -0.0025543700000000 ] - [ -0.0446049500000000, 0.1391564400000000, 0.0253535500000000 ] - [ 0.0002239100000000, 0.0006708800000000, 0.0002790700000000 ] - [ 0.0006389900000000, -0.0002167700000000, -0.0008374800000000 ] - [ 0.0002144700000000, 0.0000535500000000, 0.0008649100000000 ] - [ 0.0029321300000000, 0.0000037400000000, 0.0010361800000000 ] - [ -0.0065058200000000, -0.0087925000000000, 0.0062281500000000 ] - [ -0.0001969400000000, 0.0003250400000000, 0.0001280200000000 ] - [ 0.0000209000000000, 0.0000740800000000, 0.0000277200000000 ] - [ -0.0092645200000000, -0.0076072900000000, 0.0063000700000000 ] - [ -0.0019164600000000, -0.0026714100000000, -0.0006688300000000 ] - [ 0.0011587400000000, -0.0004705900000000, 0.0009290100000000 ] - [ 0.0013157100000000, -0.0018258500000000, 0.0000725500000000 ] - [ 0.0007746900000000, 0.0000237700000000, 0.0005937400000000 ] - [ -0.0009592900000000, 0.0005003800000000, 0.0007427400000000 ] - [ 0.0005823000000000, -0.0001443300000000, -0.0007421900000000 ] - [ 0.0002886100000000, -0.0012241400000000, -0.0001629100000000 ] - [ -0.0005233400000000, -0.0000296900000000, 0.0008097500000000 ] - [ 0.0398952000000000, 0.0317573500000000, -0.0401595900000000 ] - [ -0.0004041000000000, -0.0012956600000000, -0.0000220800000000 ] - [ 0.0002668400000000, 0.0006519700000000, -0.0004831700000000 ] - [ -0.0002721800000000, -0.0001364000000000, 0.0002714600000000 ] - [ -0.0000572400000000, -0.0001632200000000, -0.0002419200000000 ] - [ -0.0004468800000000, 0.0001046000000000, -0.0006603100000000 ] - [ 0.0018197700000000, -0.0001677200000000, 0.0006419600000000 ] - [ 0.0018597600000000, -0.0008569800000000, -0.0014766600000000 ] - [ -0.0007581400000000, 0.0012142400000000, 0.0000223600000000 ] - [ 0.0037078100000000, 0.0003926300000000, 0.0013902500000000 ] - [ -0.0001343300000000, -0.0007493200000000, -0.0001770700000000 ] - [ -0.0002258700000000, -0.0003251100000000, -0.0007139500000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0094040900000000, 0.0076352400000000, -0.0094066400000000 ] - [ -0.0114690100000000, 0.0130530800000000, 0.0185982200000000 ] - [ 0.0013758200000000, -0.0001852800000000, -0.0050921500000000 ] - [ -0.0004806000000000, -0.0004945100000000, -0.0004524300000000 ] - [ -0.0004049300000000, -0.0003642700000000, 0.0004702700000000 ] - [ -0.0013966200000000, 0.0003383600000000, -0.0012702500000000 ] - [ -0.0004727400000000, 0.0001165100000000, -0.0000978300000000 ] - [ 0.0000538200000000, -0.0007298500000000, 0.0004483200000000 ] - [ -0.0002087500000000, 0.0003135100000000, -0.0004504300000000 ] - [ 0.0003502400000000, -0.0003027800000000, -0.0006207600000000 ] - [ -0.0004479600000000, -0.0004075800000000, -0.0011552100000000 ] - [ 0.0002451100000000, -0.0000717500000000, -0.0006482300000000 ] - [ 0.0009640100000000, 0.0013601500000000, 0.0015673600000000 ] - [ 0.0001779600000000, 0.0004582000000000, -0.0003145600000000 ] - [ 0.0005261600000000, -0.0000557300000000, -0.0001711000000000 ] - [ 0.0010250200000000, 0.0004928000000000, 0.0002794900000000 ] - [ 0.0001140300000000, 0.0007009400000000, 0.0010851800000000 ] - [ 0.0001481800000000, -0.0004627100000000, -0.0006490700000000 ] - [ 0.0003639600000000, -0.0003969200000000, 0.0003430100000000 ] - [ -0.0000626100000000, -0.0004661000000000, 0.0000442300000000 ] - [ -0.0009757500000000, -0.0001513200000000, 0.0011349200000000 ] - [ 0.0006605700000000, -0.0001548600000000, -0.0001209100000000 ] - [ 0.0004539700000000, -0.0012627200000000, 0.0003332700000000 ] - [ -0.0009608200000000, 0.0011852500000000, -0.0007051800000000 ] - [ -0.0002367800000000, -0.0000553300000000, -0.0005547300000000 ] - [ 0.0001954800000000, 0.0004493100000000, -0.0008391000000000 ] - [ -0.0007644500000000, 0.0005338700000000, 0.0001275500000000 ] - [ -0.1545731900000000, -0.1188273200000000, 0.1834856000000000 ] - [ -0.0005823400000000, -0.0042961700000000, -0.0019950600000000 ] - [ -0.0001817100000000, 0.0027436900000000, -0.0018448500000000 ] - [ 0.0050340500000000, 0.0026843400000000, -0.0029824600000000 ] - [ 0.0027274500000000, 0.0004584800000000, 0.0029613900000000 ] - [ 0.0005891700000000, -0.0011244100000000, -0.0006337400000000 ] - [ -0.0216342500000000, -0.0045964000000000, -0.0030243600000000 ] - [ 0.0019427000000000, -0.0008203200000000, -0.0002509100000000 ] - [ 0.0042181600000000, 0.0010391400000000, 0.0037095400000000 ] - [ -0.0003276500000000, 0.0016209900000000, -0.0015870300000000 ] - [ 0.0004291100000000, -0.0010423100000000, -0.0009810900000000 ] - [ 0.0019983200000000, -0.0022414800000000, -0.0024639700000000 ] - [ 0.0001942500000000, -0.0020281800000000, 0.0000829500000000 ] - [ -0.0000161800000000, -0.0000922400000000, 0.0009371700000000 ] - [ -0.0000571600000000, 0.0008853000000000, 0.0004828500000000 ] - [ 0.0009702400000000, 0.0067499100000000, 0.0059687000000000 ] - [ 0.2494287700000000, 0.1130181600000000, -0.2456400700000000 ] - [ -0.0011415000000000, 0.0007158600000000, 0.0013570100000000 ] - [ -0.0004123700000000, 0.0024613000000000, 0.0019486300000000 ] - [ 0.0007413400000000, -0.0009507600000000, 0.0011520800000000 ] - [ -0.0054342000000000, -0.0011381000000000, -0.0027026600000000 ] - [ 0.0066968300000000, 0.0036097300000000, -0.0043311500000000 ] - [ -0.0019245300000000, -0.0027591300000000, 0.0036803900000000 ] - [ -0.0001983700000000, 0.0001846300000000, 0.0007820000000000 ] - [ 0.0028873400000000, -0.0066319300000000, -0.0009493500000000 ] - [ 0.0000520200000000, -0.0002876500000000, -0.0015020900000000 ] - [ -0.0023913700000000, -0.0001977200000000, -0.0019926900000000 ] - [ -0.0004084500000000, 0.0010931500000000, -0.0012839300000000 ] - [ 0.0000482300000000, 0.0003202200000000, 0.0011861200000000 ] - [ -0.0095734100000000, -0.0042167100000000, 0.0107883800000000 ] - [ 0.0002496400000000, 0.0005069000000000, -0.0004809800000000 ] - [ -0.0003736800000000, 0.0003699300000000, 0.0013047400000000 ] - [ -0.0000341700000000, -0.0006734600000000, 0.0013170800000000 ] - [ -0.0689180600000000, -0.0056069000000000, 0.0440253300000000 ] - [ 0.0018461100000000, 0.0019338700000000, 0.0029202100000000 ] - [ -0.0007709300000000, 0.0010041800000000, 0.0008674600000000 ] - [ 0.0002657100000000, 0.0002272400000000, 0.0002579900000000 ] - [ 0.0005105200000000, 0.0000749700000000, 0.0013556800000000 ] - [ -0.0015120300000000, 0.0000734100000000, -0.0007247700000000 ] - [ -0.0025283500000000, -0.0011956900000000, -0.0021318200000000 ] - [ -0.0019264900000000, 0.0014645800000000, 0.0036776700000000 ] - [ -0.0002701800000000, -0.0019714800000000, 0.0027894500000000 ] - [ -0.0044843200000000, -0.0000860800000000, -0.0042218800000000 ] - [ -0.0002481600000000, -0.0017814400000000, 0.0014452200000000 ] - [ 0.0009157200000000, -0.0017496500000000, 0.0013579400000000 ]- atom: 44 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0093461500000000, -0.0076493100000000, 0.0093891900000000 ] - [ 0.0106840500000000, -0.0124500100000000, -0.0182608200000000 ] - [ -0.0013738600000000, 0.0001875400000000, 0.0050682200000000 ] - [ -0.0000420800000000, -0.0004388700000000, 0.0002516000000000 ] - [ 0.0004624500000000, 0.0003095500000000, -0.0002381300000000 ] - [ 0.0003094100000000, -0.0003274200000000, 0.0010581400000000 ] - [ -0.0006025600000000, -0.0001173400000000, 0.0002986600000000 ] - [ -0.0006123700000000, -0.0001782400000000, -0.0002512300000000 ] - [ 0.0002190900000000, -0.0002232100000000, 0.0006763300000000 ] - [ -0.0004240300000000, 0.0003222300000000, 0.0003838000000000 ] - [ 0.0005216400000000, 0.0003869200000000, 0.0009178700000000 ] - [ 0.0008282500000000, 0.0000683400000000, 0.0008467600000000 ] - [ -0.0009006700000000, -0.0013193700000000, -0.0017843200000000 ] - [ 0.0003427800000000, 0.0004748800000000, 0.0001134200000000 ] - [ -0.0004513600000000, 0.0000738200000000, 0.0004066000000000 ] - [ -0.0004758100000000, -0.0014076500000000, -0.0004732500000000 ] - [ 0.0004253200000000, 0.0002271200000000, -0.0008823100000000 ] - [ -0.0001592800000000, 0.0003723900000000, 0.0008740700000000 ] - [ -0.0008976000000000, 0.0013341600000000, -0.0005449200000000 ] - [ 0.0006064300000000, -0.0004669900000000, 0.0001585500000000 ] - [ 0.0009064200000000, 0.0000912200000000, -0.0013590500000000 ] - [ 0.0004208900000000, 0.0001465500000000, -0.0000824500000000 ] - [ -0.0005108200000000, 0.0013127300000000, -0.0001029000000000 ] - [ 0.0008812200000000, -0.0011993300000000, 0.0009472800000000 ] - [ 0.0002174200000000, 0.0001380900000000, 0.0003206800000000 ] - [ -0.0001763900000000, -0.0005287100000000, 0.0006030000000000 ] - [ 0.0002156100000000, 0.0003996400000000, 0.0000759500000000 ] - [ 0.1630434500000000, 0.1240122300000000, -0.1871765000000000 ] - [ -0.0005858500000000, 0.0049472500000000, 0.0019898900000000 ] - [ 0.0013648100000000, -0.0020512200000000, 0.0018323700000000 ] - [ -0.0047599600000000, -0.0028314500000000, 0.0029758700000000 ] - [ -0.0027078400000000, -0.0001797800000000, -0.0029457700000000 ] - [ -0.0008461200000000, 0.0012758200000000, 0.0006360700000000 ] - [ 0.0217589200000000, 0.0033912400000000, 0.0033796500000000 ] - [ -0.0007724700000000, 0.0001369300000000, 0.0002551600000000 ] - [ -0.0042173500000000, 0.0003292500000000, -0.0037004300000000 ] - [ 0.0005630100000000, -0.0014545600000000, 0.0015662000000000 ] - [ -0.0016183700000000, 0.0003638200000000, 0.0009796500000000 ] - [ -0.0022342900000000, 0.0020837000000000, 0.0024501200000000 ] - [ -0.0001852100000000, 0.0020253700000000, -0.0001008500000000 ] - [ 0.0000161900000000, 0.0000916700000000, -0.0009253900000000 ] - [ 0.0000561300000000, -0.0008840100000000, -0.0004787400000000 ] - [ 0.0002065500000000, -0.0062850900000000, -0.0067209700000000 ] - [ -0.2574042200000000, -0.1183303700000000, 0.2489547300000000 ] - [ 0.0009024800000000, 0.0004708100000000, -0.0004949400000000 ] - [ 0.0008395900000000, -0.0013505200000000, -0.0023753500000000 ] - [ -0.0009761500000000, 0.0005279100000000, -0.0011472000000000 ] - [ 0.0063384100000000, 0.0003188100000000, 0.0018266600000000 ] - [ -0.0058298700000000, -0.0028625400000000, 0.0051364300000000 ] - [ 0.0014839900000000, 0.0038496000000000, -0.0032311600000000 ] - [ -0.0000267600000000, 0.0002294800000000, -0.0007793500000000 ] - [ -0.0038656000000000, 0.0073753200000000, 0.0000849800000000 ] - [ 0.0004151000000000, 0.0002916800000000, 0.0015007700000000 ] - [ 0.0031212000000000, -0.0007106900000000, 0.0015513400000000 ] - [ -0.0000573400000000, -0.0011090600000000, 0.0012849700000000 ] - [ 0.0010994300000000, -0.0007015600000000, -0.0003212600000000 ] - [ 0.0082949300000000, 0.0039411900000000, -0.0110061300000000 ] - [ 0.0009204900000000, -0.0003268400000000, 0.0000449000000000 ] - [ 0.0008001800000000, -0.0014740900000000, -0.0008688200000000 ] - [ -0.0011199200000000, 0.0008437600000000, -0.0008641900000000 ] - [ 0.0692353500000000, 0.0067212500000000, -0.0446074600000000 ] - [ -0.0015962600000000, -0.0030968000000000, -0.0020427300000000 ] - [ 0.0010163700000000, 0.0001793900000000, -0.0017274900000000 ] - [ -0.0000242000000000, 0.0001912200000000, -0.0002590400000000 ] - [ -0.0002830800000000, -0.0004891500000000, -0.0013515200000000 ] - [ 0.0003671600000000, -0.0004483000000000, -0.0001423600000000 ] - [ 0.0017680600000000, 0.0002800200000000, 0.0025542200000000 ] - [ 0.0030825700000000, -0.0016476400000000, -0.0032427300000000 ] - [ -0.0008807700000000, 0.0023375700000000, -0.0019057100000000 ] - [ 0.0035595600000000, -0.0007348200000000, 0.0050733300000000 ] - [ -0.0001782800000000, 0.0006586500000000, -0.0018626900000000 ] - [ -0.0011519800000000, 0.0005558500000000, -0.0022092800000000 ]- atom: 47 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005340500000000, -0.0004131700000000, -0.0004370900000000 ] - [ -0.0034043900000000, 0.0002930100000000, 0.0000407000000000 ] - [ -0.0019075900000000, 0.0037625800000000, -0.0018190700000000 ] - [ -0.0007536900000000, -0.0004678200000000, -0.0001052700000000 ] - [ 0.0000642000000000, -0.0000768300000000, -0.0000530400000000 ] - [ 0.0958989000000000, -0.1419030100000000, 0.0261364300000000 ] - [ -0.0007166000000000, -0.0002059300000000, 0.0000660700000000 ] - [ -0.0003364800000000, -0.0003451600000000, 0.0001451500000000 ] - [ 0.0013429500000000, 0.0001920400000000, 0.0000208200000000 ] - [ -0.0000075600000000, -0.0000543100000000, -0.0001155900000000 ] - [ 0.0001210300000000, -0.0000282300000000, -0.0000637000000000 ] - [ 0.0006498200000000, 0.0001215900000000, 0.0002894500000000 ] - [ -0.0010426600000000, 0.0006080500000000, -0.0005582500000000 ] - [ 0.0002974500000000, 0.0005612600000000, -0.0001452000000000 ] - [ -0.0002180400000000, -0.0008741900000000, 0.0012581700000000 ] - [ 0.0002523500000000, -0.0006016800000000, -0.0001041400000000 ] - [ 0.0000513500000000, 0.0007203900000000, 0.0001518600000000 ] - [ -0.0005333000000000, -0.0004565000000000, 0.0009483200000000 ] - [ -0.0002810000000000, 0.0006834700000000, 0.0001849400000000 ] - [ 0.4016259500000000, 0.0684506900000000, 0.0584991400000000 ] - [ 0.0017403000000000, 0.0007446800000000, -0.0001930300000000 ] - [ 0.0009704200000000, -0.0012258700000000, -0.0002118700000000 ] - [ 0.0001078900000000, 0.0000442200000000, 0.0000436100000000 ] - [ 0.0013750600000000, -0.0080823800000000, -0.0066293500000000 ] - [ -0.0004407000000000, -0.0006889000000000, -0.0001194500000000 ] - [ 0.0077985200000000, -0.0008708000000000, -0.0020219200000000 ] - [ 0.0001233100000000, 0.0002897200000000, 0.0000180000000000 ] - [ 0.0010725600000000, -0.0000479700000000, -0.0008146600000000 ] - [ 0.0021946400000000, 0.0047373500000000, 0.0039332700000000 ] - [ 0.0005821100000000, 0.0004588300000000, -0.0000115900000000 ] - [ -0.0038779300000000, -0.0012390400000000, 0.0011298000000000 ] - [ -0.0000449400000000, -0.0001808000000000, 0.0000392100000000 ] - [ -0.0003452100000000, 0.0028330900000000, 0.0009040400000000 ] - [ 0.0001799600000000, -0.0005812100000000, -0.0001617600000000 ] - [ -0.0049945100000000, -0.0092974300000000, 0.0075564500000000 ] - [ -0.0000402000000000, 0.0005193900000000, 0.0002013000000000 ] - [ 0.0001893800000000, 0.0000697300000000, 0.0000183800000000 ] - [ -0.0004195000000000, -0.0008845500000000, -0.0005463700000000 ] - [ 0.0003857800000000, -0.0008494700000000, -0.0009876000000000 ] - [ 0.0010954600000000, 0.0070676100000000, 0.0064512200000000 ] - [ -0.0024859900000000, 0.0038412700000000, -0.0028894900000000 ] - [ -0.0001180600000000, 0.0000504600000000, 0.0000424900000000 ] - [ 0.0025811200000000, -0.0119047800000000, 0.0005047600000000 ] - [ 0.0002368400000000, 0.0000005000000000, 0.0010803300000000 ] - [ 0.0227152800000000, 0.0036217600000000, 0.0024983000000000 ] - [ 0.0001549700000000, 0.0007744300000000, 0.0008548300000000 ] - [ -0.5312947600000000, 0.0810739300000000, -0.0900734900000000 ] - [ 0.0004339900000000, -0.0003241600000000, -0.0004470800000000 ] - [ 0.0004438500000000, 0.0002649600000000, 0.0006721300000000 ] - [ 0.0021480000000000, 0.0012408100000000, -0.0008189600000000 ] - [ -0.0002314500000000, 0.0005971100000000, -0.0002148700000000 ] - [ -0.0005996500000000, 0.0003446600000000, -0.0003024800000000 ] - [ 0.0007848800000000, 0.0000017500000000, 0.0004380800000000 ] - [ 0.0003055900000000, -0.0002695200000000, -0.0001400800000000 ] - [ -0.0008051100000000, -0.0004061400000000, 0.0000324500000000 ] - [ 0.0005757100000000, 0.0003301100000000, 0.0006779400000000 ] - [ 0.0063585900000000, 0.0000325000000000, -0.0005702100000000 ] - [ 0.0005512100000000, -0.0008748500000000, -0.0010902700000000 ] - [ 0.0014705400000000, -0.0044086700000000, 0.0000683100000000 ] - [ -0.0006339300000000, 0.0001756000000000, 0.0002890000000000 ] - [ -0.0010327200000000, 0.0006454000000000, 0.0001727400000000 ] - [ -0.0015936900000000, -0.0024715200000000, -0.0010008000000000 ] - [ 0.0002891800000000, 0.0007501800000000, 0.0003975300000000 ] - [ 0.0000281200000000, 0.0015720000000000, -0.0002093700000000 ] - [ 0.0003777700000000, -0.0002930900000000, -0.0004896600000000 ] - [ 0.0013952700000000, 0.0044435400000000, -0.0029750200000000 ] - [ -0.0004195100000000, -0.0000394100000000, 0.0000705800000000 ] - [ 0.0000184500000000, 0.0002942100000000, 0.0006675400000000 ] - [ -0.0006648900000000, 0.0000843600000000, 0.0004896000000000 ] - [ -0.0001381300000000, -0.0004181200000000, 0.0000613500000000 ] - [ -0.0001090000000000, -0.0006876000000000, -0.0002745500000000 ] - [ -0.0000316200000000, -0.0008241500000000, -0.0004590100000000 ]- atom: 47 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005314900000000, 0.0004108900000000, 0.0004426100000000 ] - [ 0.0033856600000000, -0.0002963700000000, -0.0000549600000000 ] - [ 0.0018759700000000, -0.0037633700000000, 0.0018156900000000 ] - [ 0.0002306100000000, -0.0004661800000000, -0.0000946100000000 ] - [ -0.0000026200000000, 0.0000242500000000, 0.0002844700000000 ] - [ -0.0949087800000000, 0.1445486700000000, -0.0268028700000000 ] - [ -0.0003604300000000, 0.0002044900000000, 0.0001357500000000 ] - [ -0.0002136700000000, -0.0005704700000000, 0.0000557300000000 ] - [ -0.0013187400000000, -0.0001037400000000, 0.0002041900000000 ] - [ -0.0000691200000000, 0.0000823900000000, -0.0001136800000000 ] - [ -0.0000449500000000, -0.0000006800000000, -0.0001657900000000 ] - [ 0.0004260400000000, -0.0001226100000000, -0.0000886400000000 ] - [ 0.0011130800000000, -0.0005422800000000, 0.0003372600000000 ] - [ 0.0002250200000000, 0.0003728400000000, -0.0000550200000000 ] - [ 0.0002992000000000, 0.0008999900000000, -0.0010289400000000 ] - [ 0.0002854100000000, -0.0003296700000000, -0.0000970400000000 ] - [ 0.0004939700000000, 0.0001999300000000, 0.0000485200000000 ] - [ 0.0005216000000000, 0.0003769100000000, -0.0007229100000000 ] - [ -0.0002593100000000, 0.0002460000000000, -0.0003812800000000 ] - [ -0.3715510400000000, -0.0648174800000000, -0.0523832000000000 ] - [ -0.0018110200000000, -0.0008042900000000, -0.0000369400000000 ] - [ 0.0001082700000000, 0.0012178900000000, 0.0000084300000000 ] - [ -0.0001679600000000, 0.0000071200000000, 0.0001896100000000 ] - [ -0.0015567000000000, 0.0080762700000000, 0.0068162900000000 ] - [ 0.0004199900000000, 0.0007683100000000, -0.0001185500000000 ] - [ -0.0077494800000000, 0.0006697200000000, 0.0019296200000000 ] - [ -0.0006640900000000, 0.0006411000000000, 0.0001832700000000 ] - [ -0.0010811000000000, -0.0002361700000000, 0.0008179200000000 ] - [ -0.0033172400000000, -0.0039934600000000, -0.0038766400000000 ] - [ 0.0006032000000000, 0.0002176300000000, 0.0000123000000000 ] - [ 0.0041516600000000, 0.0010791600000000, -0.0011235800000000 ] - [ 0.0000576100000000, 0.0004611400000000, -0.0000305300000000 ] - [ 0.0000876000000000, -0.0026350200000000, -0.0008838100000000 ] - [ -0.0001633900000000, -0.0007890700000000, 0.0001535000000000 ] - [ 0.0061434000000000, 0.0086854700000000, -0.0075958300000000 ] - [ 0.0000250100000000, 0.0008496100000000, -0.0002047800000000 ] - [ 0.0000476600000000, 0.0000836700000000, -0.0000256500000000 ] - [ -0.0007755100000000, 0.0002084500000000, 0.0005493600000000 ] - [ -0.0006232000000000, 0.0006878100000000, 0.0009722200000000 ] - [ -0.0010329500000000, -0.0071033000000000, -0.0064674700000000 ] - [ 0.0025372500000000, -0.0037864000000000, 0.0028305300000000 ] - [ 0.0001158200000000, -0.0000509400000000, -0.0000445800000000 ] - [ -0.0013858900000000, 0.0121671000000000, -0.0013740600000000 ] - [ 0.0005050000000000, 0.0009206800000000, -0.0006409200000000 ] - [ -0.0229011900000000, -0.0024679200000000, -0.0015846500000000 ] - [ 0.0002740500000000, 0.0003350000000000, -0.0012807400000000 ] - [ 0.4993715800000000, -0.0884798100000000, 0.0845670200000000 ] - [ 0.0004661400000000, -0.0004804200000000, -0.0004242700000000 ] - [ 0.0004436800000000, 0.0005471300000000, 0.0002072700000000 ] - [ -0.0025794800000000, -0.0001348000000000, 0.0012498300000000 ] - [ 0.0000016400000000, -0.0001777600000000, 0.0002091200000000 ] - [ -0.0003057000000000, 0.0004596300000000, -0.0005634700000000 ] - [ -0.0003079600000000, 0.0000085900000000, -0.0004352800000000 ] - [ 0.0004263400000000, -0.0006462300000000, -0.0003029000000000 ] - [ 0.0003319000000000, 0.0003918300000000, -0.0000381000000000 ] - [ 0.0005732600000000, -0.0007124300000000, 0.0001855700000000 ] - [ -0.0075927800000000, -0.0002044400000000, 0.0001193200000000 ] - [ 0.0006161900000000, 0.0010317600000000, 0.0006464400000000 ] - [ -0.0010069700000000, 0.0032248700000000, 0.0003756400000000 ] - [ -0.0005208000000000, 0.0000002000000000, 0.0001553600000000 ] - [ 0.0002933800000000, 0.0002725400000000, -0.0006126700000000 ] - [ 0.0018124400000000, 0.0012641500000000, 0.0018486300000000 ] - [ -0.0000384600000000, 0.0004307900000000, -0.0012663500000000 ] - [ 0.0002087700000000, -0.0011515800000000, 0.0002153400000000 ] - [ -0.0001498000000000, -0.0001299400000000, 0.0004848500000000 ] - [ -0.0025327600000000, -0.0048369400000000, 0.0021094800000000 ] - [ -0.0003306900000000, -0.0008864100000000, 0.0003593900000000 ] - [ 0.0011404700000000, -0.0004701000000000, -0.0002258500000000 ] - [ -0.0004830700000000, 0.0002922100000000, 0.0003782000000000 ] - [ -0.0007556800000000, -0.0003898500000000, 0.0008077900000000 ] - [ -0.0003140300000000, -0.0004236500000000, -0.0001572600000000 ] - [ -0.0002108300000000, -0.0003623800000000, -0.0004026900000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002054500000000, -0.0001203400000000, -0.0035088700000000 ] - [ -0.0013336800000000, 0.0002483600000000, 0.0012874200000000 ] - [ -0.0008879700000000, 0.0010249400000000, 0.0013079700000000 ] - [ 0.0001024100000000, -0.0004425900000000, -0.0001161400000000 ] - [ 0.0003399800000000, -0.0000465800000000, -0.0004706500000000 ] - [ 0.0219096400000000, -0.0552532500000000, 0.0208093400000000 ] - [ -0.0003740700000000, 0.0000991700000000, -0.0000220100000000 ] - [ -0.0001131600000000, -0.0007852000000000, 0.0000816800000000 ] - [ -0.0019898100000000, 0.0006814600000000, -0.0006611200000000 ] - [ 0.0001341600000000, -0.0002463900000000, -0.0007039100000000 ] - [ -0.0001641000000000, 0.0003939600000000, -0.0008642000000000 ] - [ 0.0005265800000000, -0.0003718800000000, -0.0005144300000000 ] - [ -0.0015164600000000, 0.0014377400000000, -0.0008917000000000 ] - [ 0.0000865000000000, 0.0004852300000000, -0.0001423200000000 ] - [ -0.0003331000000000, -0.0009537600000000, 0.0027774800000000 ] - [ 0.0002646100000000, -0.0006564500000000, -0.0002232600000000 ] - [ 0.0001698600000000, 0.0006004600000000, 0.0000566200000000 ] - [ 0.0011856900000000, -0.0006695500000000, -0.0011301100000000 ] - [ 0.0000459200000000, 0.0006608800000000, -0.0007141600000000 ] - [ 0.0566815500000000, 0.0066323700000000, 0.0194834600000000 ] - [ 0.0011009700000000, -0.0007438100000000, -0.0013635300000000 ] - [ 0.0005485600000000, -0.0000764800000000, 0.0002653100000000 ] - [ -0.0004828600000000, -0.0000014400000000, -0.0006307700000000 ] - [ -0.0055031600000000, -0.0054237400000000, 0.0006254700000000 ] - [ 0.0006383300000000, 0.0008389700000000, 0.0025517000000000 ] - [ 0.0019521500000000, 0.0072524700000000, 0.0005181200000000 ] - [ -0.0001987800000000, 0.0004927200000000, 0.0004676000000000 ] - [ 0.0008739200000000, 0.0003885900000000, -0.0017228800000000 ] - [ 0.0018684800000000, 0.0020693800000000, 0.0028483200000000 ] - [ 0.0006481000000000, 0.0001385900000000, -0.0002736000000000 ] - [ -0.0006012100000000, -0.0010494700000000, 0.0017428200000000 ] - [ -0.0004607900000000, 0.0002332900000000, -0.0007032100000000 ] - [ 0.0003391700000000, 0.0011979500000000, 0.0017398900000000 ] - [ 0.0003015400000000, -0.0000816100000000, -0.0005983100000000 ] - [ 0.0003197400000000, -0.0032780300000000, 0.0028102100000000 ] - [ 0.0001888400000000, 0.0007359400000000, -0.0002779800000000 ] - [ -0.0001928500000000, 0.0004317300000000, -0.0007087300000000 ] - [ -0.0009758800000000, -0.0008918200000000, -0.0005918200000000 ] - [ -0.0001453700000000, -0.0011004600000000, -0.0017313800000000 ] - [ 0.0056704300000000, 0.0072040500000000, 0.0043193500000000 ] - [ -0.0034768700000000, -0.0086025200000000, 0.0043622000000000 ] - [ 0.0000767400000000, -0.0000447800000000, 0.0009090900000000 ] - [ 0.0023681900000000, -0.0052748400000000, -0.0035152700000000 ] - [ 0.0005158100000000, -0.0004478400000000, 0.0013680200000000 ] - [ 0.0054461900000000, 0.0017524100000000, -0.0026634300000000 ] - [ 0.0010754500000000, 0.0008784500000000, 0.0009324000000000 ] - [ -0.0860327000000000, 0.0523647300000000, -0.0484473500000000 ] - [ 0.0002478600000000, -0.0005907400000000, 0.0003645000000000 ] - [ 0.0001646100000000, 0.0003606700000000, 0.0005359300000000 ] - [ -0.0001382300000000, 0.0013478800000000, -0.0010683400000000 ] - [ 0.0001033800000000, -0.0004264500000000, 0.0010468800000000 ] - [ -0.0007031900000000, 0.0001217800000000, 0.0002776000000000 ] - [ 0.0008843300000000, 0.0001354500000000, 0.0010501600000000 ] - [ 0.0006012400000000, -0.0006233600000000, 0.0005604000000000 ] - [ -0.0007581200000000, 0.0002541400000000, 0.0014604200000000 ] - [ 0.0006956500000000, 0.0001667300000000, 0.0011410200000000 ] - [ 0.0013365800000000, 0.0002562000000000, -0.0017174600000000 ] - [ -0.0000576500000000, -0.0003728200000000, -0.0014977300000000 ] - [ 0.0008821600000000, -0.0024011200000000, -0.0012831400000000 ] - [ -0.0003203000000000, -0.0000282800000000, 0.0010003400000000 ] - [ -0.0008917700000000, 0.0004779600000000, 0.0011328200000000 ] - [ -0.0011485200000000, -0.0013130200000000, -0.0011627400000000 ] - [ 0.0000304800000000, 0.0008548900000000, -0.0003400400000000 ] - [ 0.0003290900000000, 0.0000821900000000, -0.0022491600000000 ] - [ -0.0003804900000000, 0.0001222800000000, 0.0014564500000000 ] - [ -0.0005792800000000, 0.0012532800000000, -0.0020182300000000 ] - [ -0.0002005700000000, -0.0000520000000000, 0.0004766900000000 ] - [ 0.0003085200000000, 0.0003495700000000, 0.0015692300000000 ] - [ -0.0005158600000000, 0.0004582300000000, 0.0012321600000000 ] - [ -0.0002853500000000, -0.0005416100000000, 0.0003924900000000 ] - [ -0.0004808900000000, -0.0009090700000000, 0.0000430000000000 ] - [ 0.0000741800000000, -0.0006638100000000, -0.0004765600000000 ]