# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/88d96e0e-73c4-4f64-90a7-03c5b2d889b3/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 MnAg4(SbS3)2 / P2_1/c (14) / materials id 6637](https://mdr.nims.go.jp/datasets/aa9683b2-e853-4ecd-9726-a66568be03e0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.328500510000000, 0.000000000000000, -0.002568200000000 ] # a - [ 0.000000000000000, 7.610538160000000, 0.000000000000000 ] # b - [ -6.052374430000000, 0.000000000000000, 10.132774510000001 ] # c points: - symbol: S # 1 coordinates: [ 0.405801930000000, 0.093199370000000, 0.797606710000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.757359340000000, 0.232280750000000, 0.100098060000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.594198070000000, 0.593199370000000, 0.702393290000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.594198070000000, 0.906800630000000, 0.202393290000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.405801930000000, 0.406800630000000, 0.297606710000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.798768010000000, 0.835655800000000, 0.999851360000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.201231990000000, 0.335655800000000, 0.500148640000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.201231990000000, 0.164344200000000, 0.000148640000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.798768010000000, 0.664344200000000, 0.499851360000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.757359340000000, 0.267719250000000, 0.600098060000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.242640660000000, 0.767719250000000, 0.899901940000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.242640660000000, 0.732280750000000, 0.399901940000000 ] mass: 32.065000 - symbol: Mn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 - symbol: Mn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 - symbol: Ag # 15 coordinates: [ 0.243436280000000, 0.021608700000000, 0.482721540000000 ] mass: 107.868200 - symbol: Ag # 16 coordinates: [ 0.243436280000000, 0.478391300000000, 0.982721540000000 ] mass: 107.868200 - symbol: Ag # 17 coordinates: [ 0.756563720000000, 0.978391300000000, 0.517278460000000 ] mass: 107.868200 - symbol: Ag # 18 coordinates: [ 0.772039900000000, 0.291483360000000, 0.826927230000000 ] mass: 107.868200 - symbol: Ag # 19 coordinates: [ 0.227960100000000, 0.791483360000000, 0.673072770000000 ] mass: 107.868200 - symbol: Ag # 20 coordinates: [ 0.227960100000000, 0.708516640000000, 0.173072770000000 ] mass: 107.868200 - symbol: Ag # 21 coordinates: [ 0.772039900000000, 0.208516640000000, 0.326927230000000 ] mass: 107.868200 - symbol: Ag # 22 coordinates: [ 0.756563720000000, 0.521608700000000, 0.017278460000000 ] mass: 107.868200 - symbol: Sb # 23 coordinates: [ 0.813075850000000, 0.882404680000000, 0.789123510000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.813075850000000, 0.617595320000000, 0.289123510000000 ] mass: 121.760000 - symbol: Sb # 25 coordinates: [ 0.186924150000000, 0.117595320000000, 0.210876490000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.186924150000000, 0.382404680000000, 0.710876490000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.158053626317959, 0.000000000000000, 0.094406495037616 ] # a* - [ 0.000000000000000, 0.131396752631223, 0.000000000000000 ] # b* - [ 0.000040059444993, 0.000000000000000, 0.098713580744683 ] # c*unit_cell: lattice: - [ 6.328500510000000, 0.000000000000000, -0.002568200000000 ] # a - [ 0.000000000000000, 7.610538160000000, 0.000000000000000 ] # b - [ -6.052374430000000, 0.000000000000000, 10.132774510000001 ] # c points: - symbol: S # 1 coordinates: [ 0.405801930000000, 0.093199370000000, 0.797606710000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.757359340000000, 0.232280750000000, 0.100098060000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.594198070000000, 0.593199370000000, 0.702393290000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.594198070000000, 0.906800630000000, 0.202393290000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.405801930000000, 0.406800630000000, 0.297606710000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.798768010000000, 0.835655800000000, 0.999851360000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.201231990000000, 0.335655800000000, 0.500148640000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.201231990000000, 0.164344200000000, 0.000148640000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.798768010000000, 0.664344200000000, 0.499851360000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.757359340000000, 0.267719250000000, 0.600098060000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.242640660000000, 0.767719250000000, 0.899901940000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.242640660000000, 0.732280750000000, 0.399901940000000 ] mass: 32.065000 reduced_to: 12 - symbol: Mn # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 13 - symbol: Mn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 14 - symbol: Ag # 15 coordinates: [ 0.243436280000000, 0.021608700000000, 0.482721540000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.243436280000000, 0.478391300000000, 0.982721540000000 ] mass: 107.868200 reduced_to: 16 - symbol: Ag # 17 coordinates: [ 0.756563720000000, 0.978391300000000, 0.517278460000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.772039900000000, 0.291483360000000, 0.826927230000000 ] mass: 107.868200 reduced_to: 18 - symbol: Ag # 19 coordinates: [ 0.227960100000000, 0.791483360000000, 0.673072770000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.227960100000000, 0.708516640000000, 0.173072770000000 ] mass: 107.868200 reduced_to: 20 - symbol: Ag # 21 coordinates: [ 0.772039900000000, 0.208516640000000, 0.326927230000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.756563720000000, 0.521608700000000, 0.017278460000000 ] mass: 107.868200 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.813075850000000, 0.882404680000000, 0.789123510000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.813075850000000, 0.617595320000000, 0.289123510000000 ] mass: 121.760000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.186924150000000, 0.117595320000000, 0.210876490000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.186924150000000, 0.382404680000000, 0.710876490000000 ] mass: 121.760000 reduced_to: 26supercell: lattice: - [ 12.657001019999999, 0.000000000000000, -0.005136400000000 ] # a - [ 0.000000000000000, 15.221076320000000, 0.000000000000000 ] # b - [ -6.052374430000000, 0.000000000000000, 10.132774510000001 ] # c points: - symbol: S # 1 coordinates: [ 0.202900965000000, 0.046599685000000, 0.797606710000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.702900965000000, 0.046599685000000, 0.797606710000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.202900965000000, 0.546599685000000, 0.797606710000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.702900965000000, 0.546599685000000, 0.797606710000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.378679670000000, 0.116140375000000, 0.100098060000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.878679670000000, 0.116140375000000, 0.100098060000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.378679670000000, 0.616140375000000, 0.100098060000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.878679670000000, 0.616140375000000, 0.100098060000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.297099035000000, 0.296599685000000, 0.702393290000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.797099035000000, 0.296599685000000, 0.702393290000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.297099035000000, 0.796599685000000, 0.702393290000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.797099035000000, 0.796599685000000, 0.702393290000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.297099035000000, 0.453400315000000, 0.202393290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.797099035000000, 0.453400315000000, 0.202393290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.297099035000000, 0.953400315000000, 0.202393290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.797099035000000, 0.953400315000000, 0.202393290000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.202900965000000, 0.203400315000000, 0.297606710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.702900965000000, 0.203400315000000, 0.297606710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.202900965000000, 0.703400315000000, 0.297606710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 20 coordinates: [ 0.702900965000000, 0.703400315000000, 0.297606710000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 21 coordinates: [ 0.399384005000000, 0.417827900000000, 0.999851360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.899384005000000, 0.417827900000000, 0.999851360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.399384005000000, 0.917827900000000, 0.999851360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 24 coordinates: [ 0.899384005000000, 0.917827900000000, 0.999851360000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 25 coordinates: [ 0.100615995000000, 0.167827900000000, 0.500148640000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.600615995000000, 0.167827900000000, 0.500148640000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.100615995000000, 0.667827900000000, 0.500148640000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.600615995000000, 0.667827900000000, 0.500148640000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.100615995000000, 0.082172100000000, 0.000148640000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.600615995000000, 0.082172100000000, 0.000148640000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.100615995000000, 0.582172100000000, 0.000148640000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 32 coordinates: [ 0.600615995000000, 0.582172100000000, 0.000148640000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 33 coordinates: [ 0.399384005000000, 0.332172100000000, 0.499851360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.899384005000000, 0.332172100000000, 0.499851360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.399384005000000, 0.832172100000000, 0.499851360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.899384005000000, 0.832172100000000, 0.499851360000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.378679670000000, 0.133859625000000, 0.600098060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.878679670000000, 0.133859625000000, 0.600098060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.378679670000000, 0.633859625000000, 0.600098060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.878679670000000, 0.633859625000000, 0.600098060000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.121320330000000, 0.383859625000000, 0.899901940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.621320330000000, 0.383859625000000, 0.899901940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.121320330000000, 0.883859625000000, 0.899901940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.621320330000000, 0.883859625000000, 0.899901940000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.121320330000000, 0.366140375000000, 0.399901940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.621320330000000, 0.366140375000000, 0.399901940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.121320330000000, 0.866140375000000, 0.399901940000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.621320330000000, 0.866140375000000, 0.399901940000000 ] mass: 32.065000 reduced_to: 45 - symbol: Mn # 49 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 50 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 51 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 52 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 54.938045 reduced_to: 49 - symbol: Mn # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Mn # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 54.938045 reduced_to: 53 - symbol: Ag # 57 coordinates: [ 0.121718140000000, 0.010804350000000, 0.482721540000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 58 coordinates: [ 0.621718140000000, 0.010804350000000, 0.482721540000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 59 coordinates: [ 0.121718140000000, 0.510804350000000, 0.482721540000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 60 coordinates: [ 0.621718140000000, 0.510804350000000, 0.482721540000000 ] mass: 107.868200 reduced_to: 57 - symbol: Ag # 61 coordinates: [ 0.121718140000000, 0.239195650000000, 0.982721540000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 62 coordinates: [ 0.621718140000000, 0.239195650000000, 0.982721540000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 63 coordinates: [ 0.121718140000000, 0.739195650000000, 0.982721540000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 64 coordinates: [ 0.621718140000000, 0.739195650000000, 0.982721540000000 ] mass: 107.868200 reduced_to: 61 - symbol: Ag # 65 coordinates: [ 0.378281860000000, 0.489195650000000, 0.517278460000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.878281860000000, 0.489195650000000, 0.517278460000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.378281860000000, 0.989195650000000, 0.517278460000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.878281860000000, 0.989195650000000, 0.517278460000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.386019950000000, 0.145741680000000, 0.826927230000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 70 coordinates: [ 0.886019950000000, 0.145741680000000, 0.826927230000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 71 coordinates: [ 0.386019950000000, 0.645741680000000, 0.826927230000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 72 coordinates: [ 0.886019950000000, 0.645741680000000, 0.826927230000000 ] mass: 107.868200 reduced_to: 69 - symbol: Ag # 73 coordinates: [ 0.113980050000000, 0.395741680000000, 0.673072770000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.613980050000000, 0.395741680000000, 0.673072770000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.113980050000000, 0.895741680000000, 0.673072770000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.613980050000000, 0.895741680000000, 0.673072770000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.113980050000000, 0.354258320000000, 0.173072770000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 78 coordinates: [ 0.613980050000000, 0.354258320000000, 0.173072770000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 79 coordinates: [ 0.113980050000000, 0.854258320000000, 0.173072770000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 80 coordinates: [ 0.613980050000000, 0.854258320000000, 0.173072770000000 ] mass: 107.868200 reduced_to: 77 - symbol: Ag # 81 coordinates: [ 0.386019950000000, 0.104258320000000, 0.326927230000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.886019950000000, 0.104258320000000, 0.326927230000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.386019950000000, 0.604258320000000, 0.326927230000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.886019950000000, 0.604258320000000, 0.326927230000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.378281860000000, 0.260804350000000, 0.017278460000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 86 coordinates: [ 0.878281860000000, 0.260804350000000, 0.017278460000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 87 coordinates: [ 0.378281860000000, 0.760804350000000, 0.017278460000000 ] mass: 107.868200 reduced_to: 85 - symbol: Ag # 88 coordinates: [ 0.878281860000000, 0.760804350000000, 0.017278460000000 ] mass: 107.868200 reduced_to: 85 - symbol: Sb # 89 coordinates: [ 0.406537925000000, 0.441202340000000, 0.789123510000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 90 coordinates: [ 0.906537925000000, 0.441202340000000, 0.789123510000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 91 coordinates: [ 0.406537925000000, 0.941202340000000, 0.789123510000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 92 coordinates: [ 0.906537925000000, 0.941202340000000, 0.789123510000000 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 93 coordinates: [ 0.406537925000000, 0.308797660000000, 0.289123510000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 94 coordinates: [ 0.906537925000000, 0.308797660000000, 0.289123510000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 95 coordinates: [ 0.406537925000000, 0.808797660000000, 0.289123510000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 96 coordinates: [ 0.906537925000000, 0.808797660000000, 0.289123510000000 ] mass: 121.760000 reduced_to: 93 - symbol: Sb # 97 coordinates: [ 0.093462075000000, 0.058797660000000, 0.210876490000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.593462075000000, 0.058797660000000, 0.210876490000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.093462075000000, 0.558797660000000, 0.210876490000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.593462075000000, 0.558797660000000, 0.210876490000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.093462075000000, 0.191202340000000, 0.710876490000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 102 coordinates: [ 0.593462075000000, 0.191202340000000, 0.710876490000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 103 coordinates: [ 0.093462075000000, 0.691202340000000, 0.710876490000000 ] mass: 121.760000 reduced_to: 101 - symbol: Sb # 104 coordinates: [ 0.593462075000000, 0.691202340000000, 0.710876490000000 ] mass: 121.760000 reduced_to: 101born_effective_charge:- # 1 (S) - [ -15.304257570000003, 15.412563219999997, -8.369581579999998 ] - [ 0.189170660000000, -1.648323550000000, -0.683334200000000 ] - [ 2.059803340000000, -3.093336550000000, 1.002827060000000 ]- # 2 (S) - [ -2.925421400000000, -1.254899830000000, 7.826580229999999 ] - [ 0.908231700000000, -0.698935500000000, 0.587653250000000 ] - [ 0.927218490000000, 0.989831570000000, -3.326887779999999 ]- # 3 (S) - [ -15.304257570000004, -15.412563219999996, -8.369581579999997 ] - [ -0.189170660000000, -1.648323550000000, 0.683334200000000 ] - [ 2.059803340000000, 3.093336549999999, 1.002827060000000 ]- # 4 (S) - [ -15.304257570000004, 15.412563219999996, -8.369581579999997 ] - [ 0.189170660000000, -1.648323550000000, -0.683334200000000 ] - [ 2.059803340000000, -3.093336549999999, 1.002827060000000 ]- # 5 (S) - [ -15.304257570000004, -15.412563219999996, -8.369581579999997 ] - [ -0.189170660000000, -1.648323550000000, 0.683334200000000 ] - [ 2.059803340000000, 3.093336549999999, 1.002827060000000 ]- # 6 (S) - [ 6.228480420000001, -4.421475789999999, 2.272985400000000 ] - [ -0.715842340000000, -1.223286390000000, -1.202270270000000 ] - [ -1.036491100000000, 0.165220330000000, -2.168502670000000 ]- # 7 (S) - [ 6.228480420000002, 4.421475789999998, 2.272985399999999 ] - [ 0.715842340000000, -1.223286390000000, 1.202270270000000 ] - [ -1.036491100000000, -0.165220330000000, -2.168502670000000 ]- # 8 (S) - [ 6.228480420000002, -4.421475789999998, 2.272985399999999 ] - [ -0.715842340000000, -1.223286390000000, -1.202270270000000 ] - [ -1.036491100000000, 0.165220330000000, -2.168502670000000 ]- # 9 (S) - [ 6.228480420000002, 4.421475789999998, 2.272985399999999 ] - [ 0.715842340000000, -1.223286390000000, 1.202270270000000 ] - [ -1.036491100000000, -0.165220330000000, -2.168502670000000 ]- # 10 (S) - [ -2.925421400000001, 1.254899830000000, 7.826580229999998 ] - [ -0.908231700000000, -0.698935500000000, -0.587653250000000 ] - [ 0.927218490000000, -0.989831570000000, -3.326887779999999 ]- # 11 (S) - [ -2.925421400000001, -1.254899830000000, 7.826580229999998 ] - [ 0.908231700000000, -0.698935500000000, 0.587653250000000 ] - [ 0.927218490000000, 0.989831570000000, -3.326887779999999 ]- # 12 (S) - [ -2.925421400000001, 1.254899830000000, 7.826580229999998 ] - [ -0.908231700000000, -0.698935500000000, -0.587653250000000 ] - [ 0.927218490000000, -0.989831570000000, -3.326887779999999 ]- # 13 (Mn) - [ 8.879638690000000, 9.340513969999998, -6.336715489999999 ] - [ -2.742746770000001, -4.139136580000000, -4.814753250000000 ] - [ -2.758608780000000, -1.740695430000000, 0.707763280000000 ]- # 14 (Mn) - [ 8.879638690000000, -9.340513969999996, -6.336715489999998 ] - [ 2.742746770000001, -4.139136580000000, 4.814753250000000 ] - [ -2.758608780000000, 1.740695429999999, 0.707763280000000 ]- # 15 (Ag) - [ 0.720370690000000, -0.840341260000000, -0.307508230000000 ] - [ -0.063877720000000, 1.000287640000000, -0.074311670000000 ] - [ -0.309170760000000, 0.306801980000000, 1.181025670000000 ]- # 16 (Ag) - [ 0.720370690000000, 0.840341260000000, -0.307508230000000 ] - [ 0.063877720000000, 1.000287640000000, 0.074311670000000 ] - [ -0.309170760000000, -0.306801980000000, 1.181025670000000 ]- # 17 (Ag) - [ 0.720370690000000, -0.840341260000000, -0.307508230000000 ] - [ -0.063877720000000, 1.000287640000000, -0.074311670000000 ] - [ -0.309170760000000, 0.306801980000000, 1.181025670000000 ]- # 18 (Ag) - [ 1.584919850000000, -0.195515900000000, 0.290074680000000 ] - [ 0.214348820000000, 0.562356910000000, -0.351315110000000 ] - [ -0.352285230000000, -0.338219840000000, 1.233268770000000 ]- # 19 (Ag) - [ 1.584919850000000, 0.195515900000000, 0.290074680000000 ] - [ -0.214348820000000, 0.562356910000000, 0.351315110000000 ] - [ -0.352285230000000, 0.338219840000000, 1.233268770000000 ]- # 20 (Ag) - [ 1.584919850000000, -0.195515900000000, 0.290074680000000 ] - [ 0.214348820000000, 0.562356910000000, -0.351315110000000 ] - [ -0.352285230000000, -0.338219840000000, 1.233268770000000 ]- # 21 (Ag) - [ 1.584919850000000, 0.195515900000000, 0.290074680000000 ] - [ -0.214348820000000, 0.562356910000000, 0.351315110000000 ] - [ -0.352285230000000, 0.338219840000000, 1.233268770000000 ]- # 22 (Ag) - [ 0.720370690000000, 0.840341260000000, -0.307508230000000 ] - [ 0.063877720000000, 1.000287640000000, 0.074311670000000 ] - [ -0.309170760000000, -0.306801980000000, 1.181025670000000 ]- # 23 (Sb) - [ 5.256088680000000, 6.637834879999999, 1.455807240000000 ] - [ -1.160656800000000, 4.077469180000000, 0.831596810000000 ] - [ 0.090229650000000, -0.857677270000000, 1.724387330000000 ]- # 24 (Sb) - [ 5.256088680000000, -6.637834879999998, 1.455807240000000 ] - [ 1.160656800000000, 4.077469180000000, -0.831596810000000 ] - [ 0.090229650000000, 0.857677270000000, 1.724387330000000 ]- # 25 (Sb) - [ 5.256088680000000, 6.637834879999998, 1.455807240000000 ] - [ -1.160656800000000, 4.077469180000000, 0.831596810000000 ] - [ 0.090229650000000, -0.857677270000000, 1.724387330000000 ]- # 26 (Sb) - [ 5.256088680000000, -6.637834879999998, 1.455807240000000 ] - [ 1.160656800000000, 4.077469180000000, -0.831596810000000 ] - [ 0.090229650000000, 0.857677270000000, 1.724387330000000 ]dielectric_constant: - [ 1024.500236569999970, 0.000000000000000, -160.107960889999987 ] - [ 0.000000000000000, 63.496207790000000, 0.000000000000000 ] - [ -160.088069800000000, 0.000000000000000, 97.897542369999996 ]displacements:- atom: 1 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ -0.0488867100000000, -0.0222225800000000, 0.0257362000000000 ] - [ 0.0039564300000000, -0.0322915700000000, 0.0183424900000000 ] - [ 0.0047700300000000, -0.0322282800000000, 0.0178027600000000 ] - [ 0.0047387700000000, -0.0324476400000000, 0.0182768500000000 ] - [ -0.0139153200000000, 0.0526342100000000, 0.0110156100000000 ] - [ -0.0115596000000000, 0.0524829500000000, 0.0077380400000000 ] - [ -0.0121461700000000, 0.0521910500000000, 0.0076976900000000 ] - [ -0.0118172800000000, 0.0520228400000000, 0.0078920900000000 ] - [ -0.0050251900000000, -0.0320983800000000, -0.0182268700000000 ] - [ -0.0049175600000000, -0.0326117500000000, -0.0182778300000000 ] - [ -0.0050669900000000, -0.0340048900000000, -0.0171047400000000 ] - [ -0.0048978200000000, -0.0325172600000000, -0.0185085600000000 ] - [ -0.0051279200000000, 0.0325133900000000, -0.0183492800000000 ] - [ -0.0048995500000000, 0.0325570300000000, -0.0183692900000000 ] - [ -0.0045932800000000, 0.0346734700000000, -0.0204038500000000 ] - [ -0.0054412800000000, 0.0326500000000000, -0.0184982900000000 ] - [ 0.0049032500000000, 0.0321611500000000, 0.0185443400000000 ] - [ 0.0044616000000000, 0.0325017100000000, 0.0182663500000000 ] - [ 0.0052234500000000, 0.0326646100000000, 0.0181759600000000 ] - [ 0.0044167600000000, 0.0321817300000000, 0.0184431000000000 ] - [ -0.0596139600000000, 0.0050578200000000, 0.0031969800000000 ] - [ -0.0589882100000000, 0.0052365400000000, 0.0036721200000000 ] - [ -0.0578917900000000, 0.0018737900000000, 0.0066871200000000 ] - [ -0.0592429600000000, 0.0055158000000000, 0.0032809300000000 ] - [ 0.0590512400000000, 0.0085407600000000, -0.0054774500000000 ] - [ 0.0601633200000000, 0.0054225900000000, -0.0030271700000000 ] - [ 0.0590059800000000, 0.0055160900000000, -0.0034921900000000 ] - [ 0.0595675700000000, 0.0051693200000000, -0.0036422500000000 ] - [ 0.0646270200000000, -0.0059443200000000, -0.0099733500000000 ] - [ 0.0602211100000000, -0.0055510700000000, -0.0032470600000000 ] - [ 0.0593427300000000, -0.0056948800000000, -0.0033229500000000 ] - [ 0.0596245600000000, -0.0054124700000000, -0.0033762000000000 ] - [ -0.0597881700000000, -0.0050713500000000, 0.0035764300000000 ] - [ -0.0586032600000000, -0.0056786300000000, 0.0040989900000000 ] - [ -0.0592318300000000, -0.0050238700000000, 0.0030048900000000 ] - [ -0.0591876900000000, -0.0048354000000000, 0.0039234000000000 ] - [ -0.0099392400000000, -0.0522644300000000, 0.0066617300000000 ] - [ -0.0099758600000000, -0.0565023900000000, 0.0095072200000000 ] - [ -0.0118459500000000, -0.0522848100000000, 0.0076547800000000 ] - [ -0.0121964600000000, -0.0522947900000000, 0.0074725000000000 ] - [ 0.0122236000000000, -0.0526821400000000, -0.0077959000000000 ] - [ 0.0118999700000000, -0.0525038600000000, -0.0077678200000000 ] - [ 0.0138643600000000, -0.0453779100000000, -0.0112559800000000 ] - [ 0.0143233700000000, -0.0544939800000000, -0.0063237700000000 ] - [ 0.0121652900000000, 0.0525302000000000, -0.0076824000000000 ] - [ 0.0125045000000000, 0.0518739800000000, -0.0074380300000000 ] - [ 0.0117110000000000, 0.0521460800000000, -0.0079403100000000 ] - [ 0.0121115300000000, 0.0525078900000000, -0.0078642300000000 ] - [ 0.0004089600000000, 0.0000375300000000, 0.0000066800000000 ] - [ -0.0006808500000000, 0.0009087500000000, 0.0003271600000000 ] - [ 0.0001273800000000, 0.0002788000000000, -0.0003596800000000 ] - [ 0.0003899100000000, -0.0002198500000000, 0.0005288000000000 ] - [ 0.0148139300000000, -0.0016646500000000, -0.0117604300000000 ] - [ 0.0013639200000000, -0.0003763100000000, 0.0007451500000000 ] - [ 0.0006219100000000, -0.0003301800000000, 0.0004083400000000 ] - [ -0.0008624800000000, 0.0009203100000000, -0.0002479800000000 ] - [ -0.0018302600000000, -0.0096579300000000, -0.0059741300000000 ] - [ -0.0015111500000000, -0.0097878500000000, -0.0061912900000000 ] - [ -0.0014254500000000, -0.0097980700000000, -0.0061337700000000 ] - [ -0.0014071300000000, -0.0097804000000000, -0.0061446900000000 ] - [ -0.0014492500000000, 0.0094468400000000, -0.0058613900000000 ] - [ -0.0016591200000000, 0.0094926400000000, -0.0064307100000000 ] - [ -0.0012322100000000, 0.0093809900000000, -0.0058847500000000 ] - [ -0.0014101900000000, 0.0101217400000000, -0.0064367000000000 ] - [ 0.0015506200000000, 0.0097125800000000, 0.0062035800000000 ] - [ 0.0013540400000000, 0.0098762400000000, 0.0060436100000000 ] - [ 0.0011739400000000, 0.0101205800000000, 0.0065271300000000 ] - [ 0.0017586400000000, 0.0096161300000000, 0.0060479200000000 ] - [ 0.0237501100000000, 0.0290728100000000, 0.0023063000000000 ] - [ 0.0124393800000000, 0.0201848100000000, 0.0006740500000000 ] - [ 0.0128997600000000, 0.0205091200000000, 0.0005272000000000 ] - [ 0.0129256300000000, 0.0200590500000000, 0.0002063700000000 ] - [ -0.0131238300000000, 0.0193094500000000, 0.0003004900000000 ] - [ -0.0129035600000000, 0.0201368100000000, -0.0004360700000000 ] - [ -0.0138358400000000, 0.0205005600000000, 0.0007919900000000 ] - [ -0.0128082200000000, 0.0200051400000000, -0.0001764700000000 ] - [ -0.0128999700000000, -0.0201121900000000, -0.0002200800000000 ] - [ -0.0128900400000000, -0.0200625100000000, -0.0003226000000000 ] - [ -0.0131552500000000, -0.0201730300000000, 0.0002628900000000 ] - [ -0.0129428100000000, -0.0200226900000000, -0.0006669800000000 ] - [ 0.0129575600000000, -0.0199383100000000, -0.0000292700000000 ] - [ 0.0130066800000000, -0.0200487300000000, 0.0000863000000000 ] - [ 0.0129219800000000, -0.0200692300000000, 0.0003728700000000 ] - [ 0.0128666600000000, -0.0199878000000000, 0.0001942500000000 ] - [ 0.0013861500000000, -0.0092695000000000, 0.0067970300000000 ] - [ 0.0014246100000000, -0.0097417900000000, 0.0059277500000000 ] - [ 0.0017174500000000, -0.0097507300000000, 0.0060791200000000 ] - [ 0.0013255700000000, -0.0096600200000000, 0.0060085800000000 ] - [ -0.0043264200000000, 0.0228916600000000, -0.0151681000000000 ] - [ -0.0047169200000000, 0.0233780600000000, -0.0144635400000000 ] - [ 0.0013665200000000, 0.0190739300000000, -0.0154479200000000 ] - [ -0.0041787300000000, 0.0225654700000000, -0.0140626800000000 ] - [ -0.0042918100000000, -0.0231597500000000, -0.0154936000000000 ] - [ -0.0039643100000000, -0.0238688100000000, -0.0142518100000000 ] - [ -0.0044762600000000, -0.0231759300000000, -0.0153746800000000 ] - [ -0.0040825400000000, -0.0228949200000000, -0.0147331200000000 ] - [ 0.0028778400000000, -0.0233829600000000, 0.0168778700000000 ] - [ 0.0043378700000000, -0.0225645000000000, 0.0146624600000000 ] - [ 0.0042883200000000, -0.0231174600000000, 0.0141890900000000 ] - [ 0.0044801800000000, -0.0226978800000000, 0.0151963900000000 ] - [ 0.0143142600000000, 0.0086205100000000, 0.0159115700000000 ] - [ 0.0042166300000000, 0.0225164700000000, 0.0149256400000000 ] - [ 0.0047055800000000, 0.0231296800000000, 0.0147072500000000 ] - [ 0.0042152300000000, 0.0228609700000000, 0.0151258000000000 ]- atom: 1 displacement: [ -0.0099999991765713, 0.0000000000000000, 0.0000040581489793 ] forces: - [ 0.0574947000000000, -0.0433244900000000, 0.0108345700000000 ] - [ 0.0055607000000000, -0.0327388700000000, 0.0185042400000000 ] - [ 0.0047201100000000, -0.0328035700000000, 0.0190789600000000 ] - [ 0.0047902400000000, -0.0325701200000000, 0.0185349000000000 ] - [ -0.0100963400000000, 0.0518517000000000, 0.0044942500000000 ] - [ -0.0124678700000000, 0.0519521300000000, 0.0077874900000000 ] - [ -0.0118948400000000, 0.0522042800000000, 0.0078033300000000 ] - [ -0.0121681600000000, 0.0524895800000000, 0.0076644100000000 ] - [ -0.0044860100000000, -0.0329067700000000, -0.0185766900000000 ] - [ -0.0045838000000000, -0.0324275400000000, -0.0185830300000000 ] - [ -0.0044964300000000, -0.0309758500000000, -0.0196547000000000 ] - [ -0.0045931800000000, -0.0324850400000000, -0.0183088600000000 ] - [ -0.0043745800000000, 0.0325216700000000, -0.0185235100000000 ] - [ -0.0046062500000000, 0.0324547800000000, -0.0184225000000000 ] - [ -0.0049185100000000, 0.0303888200000000, -0.0165053100000000 ] - [ -0.0040716800000000, 0.0323743700000000, -0.0183512600000000 ] - [ 0.0046104700000000, 0.0328605800000000, 0.0182558800000000 ] - [ 0.0050355900000000, 0.0325259500000000, 0.0186012300000000 ] - [ 0.0042968900000000, 0.0323132000000000, 0.0185613300000000 ] - [ 0.0051105200000000, 0.0328376400000000, 0.0183727400000000 ] - [ -0.0591086200000000, 0.0054389600000000, 0.0034601800000000 ] - [ -0.0596698800000000, 0.0052186500000000, 0.0030002100000000 ] - [ -0.0607771300000000, 0.0085466200000000, 0.0000314800000000 ] - [ -0.0594407200000000, 0.0049782600000000, 0.0033729800000000 ] - [ 0.0596052000000000, 0.0019596300000000, -0.0012456500000000 ] - [ 0.0585443000000000, 0.0050827000000000, -0.0036345500000000 ] - [ 0.0595972700000000, 0.0048899200000000, -0.0031701400000000 ] - [ 0.0590812700000000, 0.0053048000000000, -0.0030258200000000 ] - [ 0.0540000000000000, -0.0045043900000000, 0.0033973900000000 ] - [ 0.0584986900000000, -0.0049439600000000, -0.0033897500000000 ] - [ 0.0593913300000000, -0.0048067300000000, -0.0033244400000000 ] - [ 0.0590176300000000, -0.0050547700000000, -0.0032813300000000 ] - [ -0.0588584400000000, -0.0053855500000000, 0.0030828300000000 ] - [ -0.0601052400000000, -0.0048397800000000, 0.0025783000000000 ] - [ -0.0593604300000000, -0.0053963200000000, 0.0036452800000000 ] - [ -0.0594856800000000, -0.0056289200000000, 0.0027345200000000 ] - [ -0.0140217000000000, -0.0522411600000000, 0.0088630400000000 ] - [ -0.0141010600000000, -0.0478641000000000, 0.0059644200000000 ] - [ -0.0120964700000000, -0.0523096800000000, 0.0079384500000000 ] - [ -0.0117982000000000, -0.0521970200000000, 0.0080813600000000 ] - [ 0.0118335800000000, -0.0517329200000000, -0.0077035200000000 ] - [ 0.0120729700000000, -0.0520111100000000, -0.0077777300000000 ] - [ 0.0101908500000000, -0.0591224800000000, -0.0042739600000000 ] - [ 0.0097655600000000, -0.0499581900000000, -0.0091557400000000 ] - [ 0.0118292900000000, 0.0519851900000000, -0.0078732000000000 ] - [ 0.0115358300000000, 0.0525245100000000, -0.0080675800000000 ] - [ 0.0122329700000000, 0.0524463000000000, -0.0076488600000000 ] - [ 0.0118642900000000, 0.0519941300000000, -0.0076829400000000 ] - [ -0.0004541300000000, -0.0000897600000000, -0.0000014400000000 ] - [ 0.0006892700000000, -0.0009092300000000, -0.0003388200000000 ] - [ -0.0001224800000000, -0.0002632200000000, 0.0003693600000000 ] - [ -0.0003845100000000, 0.0002290100000000, -0.0005266300000000 ] - [ -0.0146948100000000, 0.0016582900000000, 0.0119510800000000 ] - [ -0.0013631200000000, 0.0003581400000000, -0.0007649700000000 ] - [ -0.0006323600000000, 0.0003211800000000, -0.0004072100000000 ] - [ 0.0008667900000000, -0.0009328900000000, 0.0002498300000000 ] - [ -0.0010533800000000, -0.0098170100000000, -0.0062780200000000 ] - [ -0.0013621100000000, -0.0096701900000000, -0.0060564400000000 ] - [ -0.0014565500000000, -0.0096926800000000, -0.0061315300000000 ] - [ -0.0014676900000000, -0.0097103900000000, -0.0061186100000000 ] - [ -0.0014353700000000, 0.0100333100000000, -0.0063901000000000 ] - [ -0.0012144900000000, 0.0099696200000000, -0.0058165800000000 ] - [ -0.0016479800000000, 0.0100935400000000, -0.0063625500000000 ] - [ -0.0014628000000000, 0.0093689600000000, -0.0058184100000000 ] - [ 0.0013277900000000, 0.0097515000000000, 0.0060505500000000 ] - [ 0.0015191800000000, 0.0095818600000000, 0.0062136200000000 ] - [ 0.0017048200000000, 0.0093735700000000, 0.0057522200000000 ] - [ 0.0011262600000000, 0.0098776600000000, 0.0062111000000000 ] - [ 0.0024854300000000, 0.0114812100000000, -0.0017698900000000 ] - [ 0.0132978500000000, 0.0198817100000000, -0.0002282400000000 ] - [ 0.0128395100000000, 0.0195519000000000, -0.0000637300000000 ] - [ 0.0128219700000000, 0.0200044900000000, 0.0002442900000000 ] - [ -0.0126370900000000, 0.0207315500000000, -0.0007348000000000 ] - [ -0.0128419500000000, 0.0199193800000000, -0.0000221700000000 ] - [ -0.0118914500000000, 0.0195327300000000, -0.0012357700000000 ] - [ -0.0129374000000000, 0.0200745700000000, -0.0002510400000000 ] - [ -0.0128361500000000, -0.0199459800000000, -0.0002428400000000 ] - [ -0.0128604800000000, -0.0200077500000000, -0.0001170000000000 ] - [ -0.0125907400000000, -0.0198956000000000, -0.0007362000000000 ] - [ -0.0128018000000000, -0.0200409200000000, 0.0002160400000000 ] - [ 0.0127961100000000, -0.0201154000000000, 0.0004890500000000 ] - [ 0.0127485200000000, -0.0200198000000000, 0.0003656200000000 ] - [ 0.0128255300000000, -0.0200002000000000, 0.0000599200000000 ] - [ 0.0128725600000000, -0.0200781600000000, 0.0002608300000000 ] - [ 0.0014799900000000, -0.0102023700000000, 0.0054600200000000 ] - [ 0.0014561200000000, -0.0097494600000000, 0.0063326400000000 ] - [ 0.0011645100000000, -0.0097229300000000, 0.0061716600000000 ] - [ 0.0015506500000000, -0.0097994800000000, 0.0062448000000000 ] - [ -0.0044251900000000, 0.0227663300000000, -0.0139543800000000 ] - [ -0.0040318000000000, 0.0222603200000000, -0.0146846300000000 ] - [ -0.0099998800000000, 0.0264606100000000, -0.0137314000000000 ] - [ -0.0045945100000000, 0.0230838100000000, -0.0150926400000000 ] - [ -0.0044517900000000, -0.0224864600000000, -0.0136273900000000 ] - [ -0.0047824000000000, -0.0217847500000000, -0.0148977400000000 ] - [ -0.0042699000000000, -0.0224919500000000, -0.0137389700000000 ] - [ -0.0046735100000000, -0.0227234600000000, -0.0144117700000000 ] - [ 0.0058678600000000, -0.0222503500000000, 0.0122485600000000 ] - [ 0.0044295400000000, -0.0230852300000000, 0.0144670400000000 ] - [ 0.0044705900000000, -0.0225143800000000, 0.0149572900000000 ] - [ 0.0042632800000000, -0.0229480000000000, 0.0139218400000000 ] - [ -0.0054388800000000, 0.0372669200000000, 0.0131991800000000 ] - [ 0.0045417200000000, 0.0231259000000000, 0.0142051900000000 ] - [ 0.0040422400000000, 0.0224985400000000, 0.0144403700000000 ] - [ 0.0045294900000000, 0.0227763000000000, 0.0140071200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0156569500000000, -0.1199416600000000, 0.0361931100000000 ] - [ 0.0049791300000000, -0.0325876900000000, 0.0185164200000000 ] - [ 0.0050430700000000, -0.0318521100000000, 0.0188025500000000 ] - [ 0.0048143900000000, -0.0324951300000000, 0.0183693800000000 ] - [ -0.0115997600000000, 0.0514076900000000, 0.0145860700000000 ] - [ -0.0120294000000000, 0.0521396700000000, 0.0079506800000000 ] - [ -0.0117461400000000, 0.0526066500000000, 0.0080945800000000 ] - [ -0.0120920900000000, 0.0521127300000000, 0.0077726200000000 ] - [ -0.0032021900000000, -0.0298361700000000, -0.0178132900000000 ] - [ -0.0047511300000000, -0.0324653200000000, -0.0185967800000000 ] - [ -0.0051302000000000, -0.0298704300000000, -0.0187084900000000 ] - [ -0.0046530600000000, -0.0324681000000000, -0.0184398800000000 ] - [ -0.0047513000000000, 0.0327055700000000, -0.0185703400000000 ] - [ -0.0047149700000000, 0.0324359600000000, -0.0187090500000000 ] - [ -0.0026320800000000, 0.0320605300000000, -0.0232181800000000 ] - [ -0.0046050900000000, 0.0324564500000000, -0.0183406400000000 ] - [ 0.0051036700000000, 0.0323274500000000, 0.0182203700000000 ] - [ 0.0047600800000000, 0.0324097300000000, 0.0184434000000000 ] - [ 0.0045538800000000, 0.0324942700000000, 0.0185940900000000 ] - [ 0.0050935100000000, 0.0328864300000000, 0.0185574800000000 ] - [ -0.0590615300000000, 0.0051727800000000, 0.0032509900000000 ] - [ -0.0595758900000000, 0.0050376900000000, 0.0031312500000000 ] - [ -0.0632641600000000, 0.0107544400000000, -0.0034564300000000 ] - [ -0.0595915800000000, 0.0045014800000000, 0.0033946800000000 ] - [ 0.0606419400000000, 0.0059273900000000, -0.0047922700000000 ] - [ 0.0589484200000000, 0.0055559200000000, -0.0030951600000000 ] - [ 0.0598554700000000, 0.0051115600000000, -0.0034541500000000 ] - [ 0.0592768700000000, 0.0052492600000000, -0.0032922700000000 ] - [ 0.0583405900000000, -0.0064703700000000, -0.0015174600000000 ] - [ 0.0595405400000000, -0.0045511300000000, -0.0032638800000000 ] - [ 0.0591504200000000, -0.0052275400000000, -0.0032848800000000 ] - [ 0.0592891100000000, -0.0050871400000000, -0.0033943000000000 ] - [ -0.0592598400000000, -0.0054432800000000, 0.0031175800000000 ] - [ -0.0594760000000000, -0.0039378400000000, 0.0020641800000000 ] - [ -0.0595418800000000, -0.0054126500000000, 0.0032502100000000 ] - [ -0.0598061200000000, -0.0054576800000000, 0.0032479400000000 ] - [ -0.0106727400000000, -0.0524548600000000, 0.0074800100000000 ] - [ -0.0134974200000000, -0.0538962800000000, 0.0070701900000000 ] - [ -0.0120343900000000, -0.0523637500000000, 0.0083069500000000 ] - [ -0.0119228400000000, -0.0522388400000000, 0.0078720800000000 ] - [ 0.0121210300000000, -0.0511464100000000, -0.0072937200000000 ] - [ 0.0118693300000000, -0.0519564200000000, -0.0077971200000000 ] - [ 0.0191313000000000, -0.0412318100000000, -0.0149244600000000 ] - [ 0.0103809500000000, -0.0507398300000000, -0.0090528500000000 ] - [ 0.0118506500000000, 0.0523931800000000, -0.0078581600000000 ] - [ 0.0117185100000000, 0.0525978200000000, -0.0079845100000000 ] - [ 0.0118721100000000, 0.0525125200000000, -0.0066026200000000 ] - [ 0.0117904100000000, 0.0521550000000000, -0.0078812500000000 ] - [ -0.0014050400000000, 0.0005002500000000, -0.0005385300000000 ] - [ 0.0008067100000000, -0.0009048100000000, 0.0004477200000000 ] - [ -0.0004465800000000, 0.0014652700000000, -0.0008553400000000 ] - [ 0.0000334400000000, 0.0007901500000000, -0.0000668600000000 ] - [ -0.0031428000000000, 0.0157585900000000, -0.0021686400000000 ] - [ 0.0000619200000000, 0.0002001300000000, -0.0002542700000000 ] - [ -0.0008981200000000, -0.0006936800000000, -0.0003988600000000 ] - [ 0.0003669000000000, 0.0000379800000000, 0.0005444100000000 ] - [ -0.0015512800000000, -0.0108197800000000, -0.0048640000000000 ] - [ -0.0013564500000000, -0.0097593800000000, -0.0060039700000000 ] - [ -0.0015311600000000, -0.0097922100000000, -0.0060445300000000 ] - [ -0.0014259700000000, -0.0096984600000000, -0.0060979300000000 ] - [ -0.0014665800000000, 0.0102477600000000, -0.0063400400000000 ] - [ -0.0015760600000000, 0.0096245500000000, -0.0063135200000000 ] - [ -0.0008056500000000, 0.0089807400000000, -0.0062142600000000 ] - [ -0.0015026400000000, 0.0093759700000000, -0.0059384000000000 ] - [ 0.0014376900000000, 0.0097624700000000, 0.0061628300000000 ] - [ 0.0014392400000000, 0.0095282800000000, 0.0061591800000000 ] - [ 0.0015210100000000, 0.0097530600000000, 0.0062126100000000 ] - [ 0.0015242400000000, 0.0094001700000000, 0.0062591700000000 ] - [ 0.0200020100000000, 0.0226332600000000, 0.0016824600000000 ] - [ 0.0129662000000000, 0.0201337100000000, 0.0001609100000000 ] - [ 0.0127910800000000, 0.0199097300000000, 0.0002590100000000 ] - [ 0.0128687800000000, 0.0199685700000000, 0.0002062900000000 ] - [ -0.0127071800000000, 0.0221076800000000, -0.0011571800000000 ] - [ -0.0128660700000000, 0.0199871900000000, -0.0001836800000000 ] - [ -0.0100164100000000, 0.0263868700000000, 0.0072010900000000 ] - [ -0.0128633100000000, 0.0201587000000000, -0.0001971600000000 ] - [ -0.0129358800000000, -0.0201352800000000, -0.0001302300000000 ] - [ -0.0128619400000000, -0.0200299600000000, -0.0003023100000000 ] - [ -0.0129480400000000, -0.0202341300000000, -0.0000400000000000 ] - [ -0.0125087800000000, -0.0202126100000000, 0.0002088600000000 ] - [ 0.0133349600000000, -0.0196904700000000, -0.0001446100000000 ] - [ 0.0130164000000000, -0.0199586900000000, 0.0005634100000000 ] - [ 0.0130067100000000, -0.0200823300000000, 0.0000445500000000 ] - [ 0.0128196100000000, -0.0201042600000000, 0.0003262000000000 ] - [ 0.0013337100000000, -0.0085654900000000, 0.0066346600000000 ] - [ 0.0015373600000000, -0.0097392500000000, 0.0061412600000000 ] - [ 0.0011355100000000, -0.0099085700000000, 0.0060399700000000 ] - [ 0.0016193800000000, -0.0097081100000000, 0.0062719000000000 ] - [ -0.0043921200000000, 0.0218429000000000, -0.0147292600000000 ] - [ -0.0038730900000000, 0.0225616800000000, -0.0144927500000000 ] - [ -0.0041803600000000, 0.0197443500000000, -0.0142815500000000 ] - [ -0.0044160700000000, 0.0228393400000000, -0.0150153000000000 ] - [ -0.0042798300000000, -0.0232146800000000, -0.0144288700000000 ] - [ -0.0047222100000000, -0.0224744200000000, -0.0142001000000000 ] - [ -0.0046067400000000, -0.0232126600000000, -0.0143094200000000 ] - [ -0.0045279900000000, -0.0228084300000000, -0.0146468000000000 ] - [ 0.0043721700000000, -0.0223432100000000, 0.0143083900000000 ] - [ 0.0035387000000000, -0.0224651400000000, 0.0141929800000000 ] - [ 0.0042680500000000, -0.0225173100000000, 0.0145907100000000 ] - [ 0.0042772300000000, -0.0230668500000000, 0.0143736400000000 ] - [ -0.0170804900000000, 0.0646981200000000, 0.0032469700000000 ] - [ 0.0041600200000000, 0.0227622600000000, 0.0141287200000000 ] - [ 0.0038663900000000, 0.0225457700000000, 0.0146673500000000 ] - [ 0.0046188700000000, 0.0225549000000000, 0.0143784000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0054723900000000, 0.0539586800000000, 0.0015557700000000 ] - [ 0.0045276800000000, -0.0324474400000000, 0.0183315300000000 ] - [ 0.0044472600000000, -0.0331676600000000, 0.0180591800000000 ] - [ 0.0047072600000000, -0.0325068200000000, 0.0184342200000000 ] - [ -0.0123980700000000, 0.0529936700000000, 0.0009190300000000 ] - [ -0.0119816100000000, 0.0523145800000000, 0.0075783400000000 ] - [ -0.0122666700000000, 0.0518308600000000, 0.0074123000000000 ] - [ -0.0119035600000000, 0.0523885900000000, 0.0077682300000000 ] - [ -0.0063073800000000, -0.0351347100000000, -0.0189725000000000 ] - [ -0.0047728000000000, -0.0325372500000000, -0.0181913600000000 ] - [ -0.0043441000000000, -0.0351682700000000, -0.0181060300000000 ] - [ -0.0048492100000000, -0.0325517300000000, -0.0183997700000000 ] - [ -0.0047491500000000, 0.0323290400000000, -0.0182906700000000 ] - [ -0.0048042800000000, 0.0325942500000000, -0.0181171300000000 ] - [ -0.0068793600000000, 0.0329981700000000, -0.0136596900000000 ] - [ -0.0049094300000000, 0.0325661700000000, -0.0184893300000000 ] - [ 0.0044272800000000, 0.0326722600000000, 0.0185569800000000 ] - [ 0.0047632800000000, 0.0325921000000000, 0.0183435400000000 ] - [ 0.0049868500000000, 0.0325186100000000, 0.0181905900000000 ] - [ 0.0044098700000000, 0.0321378100000000, 0.0182732000000000 ] - [ -0.0596463600000000, 0.0053213100000000, 0.0034074100000000 ] - [ -0.0590949400000000, 0.0054300300000000, 0.0035275800000000 ] - [ -0.0553655100000000, -0.0003300500000000, 0.0102806600000000 ] - [ -0.0591083000000000, 0.0059772600000000, 0.0032635600000000 ] - [ 0.0580382900000000, 0.0045837900000000, -0.0019565800000000 ] - [ 0.0596853700000000, 0.0049034400000000, -0.0035622300000000 ] - [ 0.0588189400000000, 0.0053629100000000, -0.0032090800000000 ] - [ 0.0594222100000000, 0.0052453600000000, -0.0033845700000000 ] - [ 0.0603826300000000, -0.0040471800000000, -0.0051760300000000 ] - [ 0.0591464700000000, -0.0059365100000000, -0.0034107600000000 ] - [ 0.0595589200000000, -0.0052703700000000, -0.0033741900000000 ] - [ 0.0593834600000000, -0.0053676200000000, -0.0032574400000000 ] - [ -0.0593895200000000, -0.0049924100000000, 0.0035484200000000 ] - [ -0.0591911000000000, -0.0064998400000000, 0.0045517000000000 ] - [ -0.0591338000000000, -0.0050611500000000, 0.0034072500000000 ] - [ -0.0588804300000000, -0.0050442300000000, 0.0034151300000000 ] - [ -0.0132850400000000, -0.0521109900000000, 0.0080978900000000 ] - [ -0.0105031400000000, -0.0506531800000000, 0.0084846400000000 ] - [ -0.0119442000000000, -0.0521487400000000, 0.0072453300000000 ] - [ -0.0120752700000000, -0.0522332900000000, 0.0076641800000000 ] - [ 0.0119045000000000, -0.0532782400000000, -0.0082057600000000 ] - [ 0.0121255400000000, -0.0525446800000000, -0.0077469400000000 ] - [ 0.0047736500000000, -0.0633320000000000, -0.0004600800000000 ] - [ 0.0136773200000000, -0.0537156000000000, -0.0064624100000000 ] - [ 0.0121171900000000, 0.0521805700000000, -0.0077290200000000 ] - [ 0.0122509700000000, 0.0519350700000000, -0.0075813300000000 ] - [ 0.0121148500000000, 0.0519877100000000, -0.0089327000000000 ] - [ 0.0122082200000000, 0.0523017600000000, -0.0076433000000000 ] - [ 0.0013701700000000, -0.0005329400000000, 0.0005268100000000 ] - [ -0.0008067400000000, 0.0008891500000000, -0.0004563600000000 ] - [ 0.0004232900000000, -0.0014482100000000, 0.0008866200000000 ] - [ -0.0000313700000000, -0.0007649200000000, 0.0000927800000000 ] - [ 0.0031299100000000, -0.0159740800000000, 0.0022922000000000 ] - [ -0.0000679100000000, -0.0002178400000000, 0.0002294100000000 ] - [ 0.0008857000000000, 0.0006950200000000, 0.0004003900000000 ] - [ -0.0003769600000000, -0.0000360900000000, -0.0005431700000000 ] - [ -0.0013172200000000, -0.0086724900000000, -0.0074417600000000 ] - [ -0.0015248900000000, -0.0097325500000000, -0.0062553500000000 ] - [ -0.0013457500000000, -0.0096730100000000, -0.0062072400000000 ] - [ -0.0014500000000000, -0.0097756200000000, -0.0061645700000000 ] - [ -0.0014226400000000, 0.0092556700000000, -0.0059070800000000 ] - [ -0.0012974500000000, 0.0098559900000000, -0.0059331900000000 ] - [ -0.0020839300000000, 0.0104922700000000, -0.0060256200000000 ] - [ -0.0013799600000000, 0.0101065100000000, -0.0063280800000000 ] - [ 0.0014405500000000, 0.0097370500000000, 0.0061098300000000 ] - [ 0.0014393800000000, 0.0099542400000000, 0.0060963100000000 ] - [ 0.0013620200000000, 0.0097139900000000, 0.0060365200000000 ] - [ 0.0013524000000000, 0.0100841800000000, 0.0060001400000000 ] - [ 0.0060321200000000, 0.0175479300000000, -0.0011747200000000 ] - [ 0.0127718200000000, 0.0199354200000000, 0.0002888400000000 ] - [ 0.0129580600000000, 0.0201501500000000, 0.0001920000000000 ] - [ 0.0128752500000000, 0.0200877100000000, 0.0002443900000000 ] - [ -0.0130509100000000, 0.0179457200000000, 0.0007202800000000 ] - [ -0.0128794200000000, 0.0200778500000000, -0.0002623100000000 ] - [ -0.0158934900000000, 0.0131339300000000, -0.0080099400000000 ] - [ -0.0128880700000000, 0.0199035800000000, -0.0002533300000000 ] - [ -0.0128145000000000, -0.0199236400000000, -0.0003324000000000 ] - [ -0.0128802000000000, -0.0200294000000000, -0.0001465300000000 ] - [ -0.0127937600000000, -0.0198306000000000, -0.0004302600000000 ] - [ -0.0132415300000000, -0.0198483600000000, -0.0006700200000000 ] - [ 0.0124243700000000, -0.0203746800000000, 0.0006021800000000 ] - [ 0.0127382200000000, -0.0201080100000000, -0.0001167100000000 ] - [ 0.0127427900000000, -0.0199801600000000, 0.0004103100000000 ] - [ 0.0129307100000000, -0.0199560800000000, 0.0001240900000000 ] - [ 0.0015519500000000, -0.0108886600000000, 0.0056300300000000 ] - [ 0.0013436600000000, -0.0097430000000000, 0.0061110400000000 ] - [ 0.0017396800000000, -0.0095759400000000, 0.0062158700000000 ] - [ 0.0012562800000000, -0.0097711900000000, 0.0059824800000000 ] - [ -0.0043596800000000, 0.0237988400000000, -0.0144281300000000 ] - [ -0.0048732400000000, 0.0230757200000000, -0.0146464500000000 ] - [ -0.0046160800000000, 0.0259427100000000, -0.0148514100000000 ] - [ -0.0043671800000000, 0.0228208500000000, -0.0141240700000000 ] - [ -0.0044612100000000, -0.0224222200000000, -0.0147263300000000 ] - [ -0.0040338500000000, -0.0231737300000000, -0.0149273200000000 ] - [ -0.0041367000000000, -0.0224545200000000, -0.0148290200000000 ] - [ -0.0042177800000000, -0.0228419900000000, -0.0145049800000000 ] - [ 0.0043598900000000, -0.0232946300000000, 0.0148435200000000 ] - [ 0.0052019900000000, -0.0231800000000000, 0.0149576500000000 ] - [ 0.0044779600000000, -0.0231318500000000, 0.0145535100000000 ] - [ 0.0044760300000000, -0.0225881400000000, 0.0147627300000000 ] - [ 0.0251116800000000, -0.0173402300000000, 0.0251057900000000 ] - [ 0.0046008400000000, 0.0228814500000000, 0.0150225000000000 ] - [ 0.0048760300000000, 0.0230692500000000, 0.0144837800000000 ] - [ 0.0041172800000000, 0.0230855700000000, 0.0147766500000000 ]- atom: 1 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0386825600000000, -0.0227149500000000, -0.0506525800000000 ] - [ 0.0051175800000000, -0.0325479000000000, 0.0187261400000000 ] - [ 0.0041814900000000, -0.0323354800000000, 0.0187657900000000 ] - [ 0.0046543200000000, -0.0325567900000000, 0.0183874800000000 ] - [ -0.0116160400000000, 0.0539782000000000, 0.0153873100000000 ] - [ -0.0125425000000000, 0.0519205100000000, 0.0075895000000000 ] - [ -0.0121680200000000, 0.0522295400000000, 0.0078700700000000 ] - [ -0.0120316200000000, 0.0523663000000000, 0.0078077900000000 ] - [ -0.0036026700000000, -0.0324593700000000, -0.0191426100000000 ] - [ -0.0047136600000000, -0.0324435300000000, -0.0183980500000000 ] - [ -0.0044914100000000, -0.0322031500000000, -0.0196477800000000 ] - [ -0.0045487800000000, -0.0323586400000000, -0.0182947500000000 ] - [ -0.0044762700000000, 0.0323821000000000, -0.0182190000000000 ] - [ -0.0046649200000000, 0.0322271000000000, -0.0184734500000000 ] - [ -0.0064691900000000, 0.0272711000000000, -0.0104405200000000 ] - [ -0.0044746600000000, 0.0324970300000000, -0.0181560800000000 ] - [ 0.0048155800000000, 0.0328287700000000, 0.0183742500000000 ] - [ 0.0047772300000000, 0.0324895900000000, 0.0184897800000000 ] - [ 0.0044660900000000, 0.0322249200000000, 0.0183069200000000 ] - [ 0.0049141100000000, 0.0325621600000000, 0.0185492900000000 ] - [ -0.0592153500000000, 0.0051107000000000, 0.0036053300000000 ] - [ -0.0593338200000000, 0.0052915200000000, 0.0029750000000000 ] - [ -0.0573129000000000, 0.0019624800000000, 0.0056031800000000 ] - [ -0.0596016400000000, 0.0053133900000000, 0.0034129300000000 ] - [ 0.0594438600000000, -0.0011110700000000, 0.0022510300000000 ] - [ 0.0585931900000000, 0.0051368200000000, -0.0036181500000000 ] - [ 0.0590098400000000, 0.0048729700000000, -0.0032910300000000 ] - [ 0.0592321600000000, 0.0053739000000000, -0.0029329500000000 ] - [ 0.0524119500000000, -0.0038854800000000, 0.0034756900000000 ] - [ 0.0598767400000000, -0.0048153900000000, -0.0025206100000000 ] - [ 0.0592897000000000, -0.0047658800000000, -0.0033842600000000 ] - [ 0.0589550800000000, -0.0049874300000000, -0.0032531000000000 ] - [ -0.0589155500000000, -0.0051752800000000, 0.0029398900000000 ] - [ -0.0599892900000000, -0.0049143900000000, 0.0024336200000000 ] - [ -0.0593717100000000, -0.0051588500000000, 0.0038738600000000 ] - [ -0.0594408900000000, -0.0058804200000000, 0.0030597800000000 ] - [ -0.0138808200000000, -0.0522459100000000, 0.0089753800000000 ] - [ -0.0130437400000000, -0.0516251800000000, 0.0072501300000000 ] - [ -0.0119903100000000, -0.0526508400000000, 0.0078344500000000 ] - [ -0.0119807900000000, -0.0517025000000000, 0.0078327100000000 ] - [ 0.0114995800000000, -0.0518740500000000, -0.0075168000000000 ] - [ 0.0123521900000000, -0.0523121500000000, -0.0077817000000000 ] - [ 0.0094954700000000, -0.0582366100000000, -0.0066261600000000 ] - [ 0.0112483900000000, -0.0514493600000000, -0.0078649800000000 ] - [ 0.0116684400000000, 0.0517310700000000, -0.0077628500000000 ] - [ 0.0115887400000000, 0.0521577900000000, -0.0079244000000000 ] - [ 0.0121372900000000, 0.0521183500000000, -0.0073546800000000 ] - [ 0.0120530100000000, 0.0523881900000000, -0.0076345300000000 ] - [ -0.0007753600000000, 0.0004844700000000, 0.0004000200000000 ] - [ 0.0015461500000000, -0.0002227300000000, -0.0001162200000000 ] - [ -0.0000619500000000, 0.0011781000000000, 0.0012099800000000 ] - [ -0.0007057600000000, -0.0005539900000000, -0.0005984400000000 ] - [ -0.0125493900000000, -0.0014061000000000, 0.0346682100000000 ] - [ -0.0001527300000000, 0.0000792800000000, 0.0004911800000000 ] - [ 0.0004555000000000, -0.0000768200000000, -0.0007767400000000 ] - [ 0.0005098800000000, -0.0005921600000000, 0.0000901300000000 ] - [ -0.0016945900000000, -0.0094480800000000, -0.0052426900000000 ] - [ -0.0012309500000000, -0.0097298800000000, -0.0059326400000000 ] - [ -0.0013117400000000, -0.0097368200000000, -0.0059924600000000 ] - [ -0.0015410200000000, -0.0097381700000000, -0.0061316800000000 ] - [ -0.0011641700000000, 0.0100143500000000, -0.0063102400000000 ] - [ -0.0013003100000000, 0.0097220200000000, -0.0059137500000000 ] - [ -0.0014073900000000, 0.0099553100000000, -0.0064216900000000 ] - [ -0.0012485100000000, 0.0095998000000000, -0.0059041600000000 ] - [ 0.0012831700000000, 0.0097567000000000, 0.0060821200000000 ] - [ 0.0015143900000000, 0.0097132700000000, 0.0061346000000000 ] - [ 0.0016546900000000, 0.0096121800000000, 0.0060259400000000 ] - [ 0.0022026500000000, 0.0097843800000000, 0.0069145600000000 ] - [ 0.0071758300000000, 0.0156695200000000, -0.0008120400000000 ] - [ 0.0131963400000000, 0.0198093300000000, -0.0003675800000000 ] - [ 0.0128248700000000, 0.0196844500000000, -0.0000035400000000 ] - [ 0.0128666500000000, 0.0200361600000000, 0.0001871300000000 ] - [ -0.0126119700000000, 0.0197543600000000, -0.0003578100000000 ] - [ -0.0128372000000000, 0.0199881200000000, 0.0000127400000000 ] - [ -0.0107760200000000, 0.0249687400000000, 0.0019989800000000 ] - [ -0.0129000900000000, 0.0199356100000000, -0.0003208900000000 ] - [ -0.0128384300000000, -0.0198375900000000, -0.0001039200000000 ] - [ -0.0128603700000000, -0.0199999500000000, -0.0002174900000000 ] - [ -0.0125978500000000, -0.0197511700000000, -0.0005672800000000 ] - [ -0.0129963100000000, -0.0199636600000000, -0.0000972800000000 ] - [ 0.0131598000000000, -0.0201262900000000, -0.0003142000000000 ] - [ 0.0125686700000000, -0.0201218100000000, -0.0001268900000000 ] - [ 0.0127596600000000, -0.0199007200000000, 0.0001573600000000 ] - [ 0.0128958500000000, -0.0199901100000000, 0.0000839400000000 ] - [ 0.0014170400000000, -0.0097831500000000, 0.0055110900000000 ] - [ 0.0013803100000000, -0.0096958000000000, 0.0062593300000000 ] - [ 0.0012441200000000, -0.0096091000000000, 0.0061052600000000 ] - [ 0.0012319900000000, -0.0096478700000000, 0.0061530200000000 ] - [ -0.0046052300000000, 0.0225871900000000, -0.0143160200000000 ] - [ -0.0042092300000000, 0.0223172300000000, -0.0144295600000000 ] - [ -0.0116793300000000, 0.0273561300000000, -0.0163005800000000 ] - [ -0.0039159600000000, 0.0227795500000000, -0.0149027800000000 ] - [ -0.0044443500000000, -0.0227063900000000, -0.0139501300000000 ] - [ -0.0046531200000000, -0.0214596200000000, -0.0150134500000000 ] - [ -0.0046474600000000, -0.0220617600000000, -0.0141364700000000 ] - [ -0.0048104800000000, -0.0229443100000000, -0.0143382100000000 ] - [ 0.0062352300000000, -0.0224360000000000, 0.0118284100000000 ] - [ 0.0043918500000000, -0.0226267500000000, 0.0139937800000000 ] - [ 0.0044260000000000, -0.0226707800000000, 0.0145406300000000 ] - [ 0.0042498900000000, -0.0225924600000000, 0.0142123400000000 ] - [ 0.0032240400000000, 0.0221477800000000, 0.0214293300000000 ] - [ 0.0044077800000000, 0.0227997000000000, 0.0142745800000000 ] - [ 0.0046132400000000, 0.0229031800000000, 0.0140525900000000 ] - [ 0.0045036100000000, 0.0227692300000000, 0.0143133100000000 ]- atom: 1 displacement: [ 0.0051279459638690, 0.0000000000000000, -0.0085851132893887 ] forces: - [ -0.0285097200000000, -0.0416176400000000, 0.0850244200000000 ] - [ 0.0043820900000000, -0.0324955600000000, 0.0181678300000000 ] - [ 0.0052892300000000, -0.0327030500000000, 0.0181069900000000 ] - [ 0.0048910500000000, -0.0324478400000000, 0.0183886700000000 ] - [ -0.0123473700000000, 0.0505573700000000, 0.0002930000000000 ] - [ -0.0115194500000000, 0.0524517300000000, 0.0078888200000000 ] - [ -0.0118401000000000, 0.0522371400000000, 0.0076609700000000 ] - [ -0.0119340400000000, 0.0521640300000000, 0.0077597900000000 ] - [ -0.0058866000000000, -0.0325551100000000, -0.0176686400000000 ] - [ -0.0047543500000000, -0.0326174800000000, -0.0185238900000000 ] - [ -0.0050474300000000, -0.0327685200000000, -0.0170417000000000 ] - [ -0.0049424800000000, -0.0326710700000000, -0.0185736100000000 ] - [ -0.0050189000000000, 0.0326550300000000, -0.0186396200000000 ] - [ -0.0048600800000000, 0.0327883800000000, -0.0182998100000000 ] - [ -0.0030484800000000, 0.0376542400000000, -0.0262451500000000 ] - [ -0.0050355900000000, 0.0325330000000000, -0.0187232900000000 ] - [ 0.0046826400000000, 0.0321822800000000, 0.0184215100000000 ] - [ 0.0047026800000000, 0.0325578300000000, 0.0184282200000000 ] - [ 0.0050886300000000, 0.0327493300000000, 0.0183586400000000 ] - [ 0.0045786000000000, 0.0324739900000000, 0.0183090100000000 ] - [ -0.0594987200000000, 0.0053664400000000, 0.0030521900000000 ] - [ -0.0592974400000000, 0.0051570200000000, 0.0036681000000000 ] - [ -0.0613020700000000, 0.0084367200000000, 0.0010989800000000 ] - [ -0.0591439300000000, 0.0052185200000000, 0.0032390700000000 ] - [ 0.0592389400000000, 0.0116948400000000, -0.0090355200000000 ] - [ 0.0601908900000000, 0.0054160100000000, -0.0030392800000000 ] - [ 0.0595448100000000, 0.0055067100000000, -0.0033774500000000 ] - [ 0.0594969300000000, 0.0051677400000000, -0.0037339700000000 ] - [ 0.0661101700000000, -0.0065402200000000, -0.0100093800000000 ] - [ 0.0588777200000000, -0.0057008200000000, -0.0041200700000000 ] - [ 0.0594163800000000, -0.0057132900000000, -0.0032750200000000 ] - [ 0.0596774200000000, -0.0054740200000000, -0.0033893300000000 ] - [ -0.0597400200000000, -0.0052701200000000, 0.0037260200000000 ] - [ -0.0588044700000000, -0.0056401100000000, 0.0042231500000000 ] - [ -0.0591657000000000, -0.0052174600000000, 0.0027877000000000 ] - [ -0.0593083400000000, -0.0046606600000000, 0.0035905400000000 ] - [ -0.0100682800000000, -0.0522876100000000, 0.0065694800000000 ] - [ -0.0110709300000000, -0.0526662300000000, 0.0081940600000000 ] - [ -0.0118879700000000, -0.0520307900000000, 0.0077985300000000 ] - [ -0.0120531400000000, -0.0527007700000000, 0.0076765400000000 ] - [ 0.0125133700000000, -0.0525919100000000, -0.0080043200000000 ] - [ 0.0116158500000000, -0.0522172800000000, -0.0077713200000000 ] - [ 0.0144643200000000, -0.0463501100000000, -0.0089313900000000 ] - [ 0.0128232900000000, -0.0529370900000000, -0.0076043000000000 ] - [ 0.0123099500000000, 0.0528024800000000, -0.0078046500000000 ] - [ 0.0124836100000000, 0.0521537500000000, -0.0075365000000000 ] - [ 0.0117742200000000, 0.0525575600000000, -0.0083126200000000 ] - [ 0.0119790000000000, 0.0520130400000000, -0.0078714400000000 ] - [ 0.0007160800000000, -0.0005235100000000, -0.0003856000000000 ] - [ -0.0015234300000000, 0.0001963500000000, 0.0001163600000000 ] - [ 0.0000302400000000, -0.0011608000000000, -0.0011796500000000 ] - [ 0.0007136000000000, 0.0005689500000000, 0.0006133100000000 ] - [ 0.0119803300000000, 0.0008392800000000, -0.0326778800000000 ] - [ 0.0001456900000000, -0.0000670900000000, -0.0005129700000000 ] - [ -0.0004453000000000, 0.0000447800000000, 0.0007773500000000 ] - [ -0.0005134400000000, 0.0006006900000000, -0.0000878700000000 ] - [ -0.0012113800000000, -0.0100379000000000, -0.0069692200000000 ] - [ -0.0016477500000000, -0.0097483400000000, -0.0063077300000000 ] - [ -0.0015798300000000, -0.0097698500000000, -0.0062716600000000 ] - [ -0.0013384500000000, -0.0097399800000000, -0.0061132400000000 ] - [ -0.0017160700000000, 0.0094885300000000, -0.0059350600000000 ] - [ -0.0015801200000000, 0.0097270100000000, -0.0063287800000000 ] - [ -0.0014647000000000, 0.0095233100000000, -0.0058288100000000 ] - [ -0.0016293300000000, 0.0098939800000000, -0.0063480800000000 ] - [ 0.0016022500000000, 0.0097169800000000, 0.0061701900000000 ] - [ 0.0013595100000000, 0.0097594700000000, 0.0061082500000000 ] - [ 0.0012418400000000, 0.0098939000000000, 0.0062493300000000 ] - [ 0.0006836600000000, 0.0096960600000000, 0.0053429000000000 ] - [ 0.0185996900000000, 0.0244525600000000, 0.0013358500000000 ] - [ 0.0125502500000000, 0.0202489100000000, 0.0007959500000000 ] - [ 0.0129044400000000, 0.0203783700000000, 0.0004747800000000 ] - [ 0.0128936400000000, 0.0200291200000000, 0.0002401900000000 ] - [ -0.0131354000000000, 0.0202766700000000, -0.0000747700000000 ] - [ -0.0129016800000000, 0.0200775700000000, -0.0004715100000000 ] - [ -0.0150158000000000, 0.0150246400000000, -0.0024329800000000 ] - [ -0.0128487300000000, 0.0201299200000000, -0.0001111900000000 ] - [ -0.0128975100000000, -0.0202188000000000, -0.0003561600000000 ] - [ -0.0128999900000000, -0.0200659700000000, -0.0002179500000000 ] - [ -0.0131419100000000, -0.0202999600000000, 0.0000877500000000 ] - [ -0.0127533200000000, -0.0200946400000000, -0.0003405100000000 ] - [ 0.0125867500000000, -0.0199302400000000, 0.0007609200000000 ] - [ 0.0131862100000000, -0.0199442700000000, 0.0005724100000000 ] - [ 0.0129858300000000, -0.0201612200000000, 0.0002734400000000 ] - [ 0.0128441500000000, -0.0200747700000000, 0.0003647300000000 ] - [ 0.0014516900000000, -0.0096989300000000, 0.0067235900000000 ] - [ 0.0015052700000000, -0.0097972000000000, 0.0059966500000000 ] - [ 0.0016370300000000, -0.0098787100000000, 0.0061417200000000 ] - [ 0.0016417300000000, -0.0098020000000000, 0.0060897100000000 ] - [ -0.0041432700000000, 0.0230642100000000, -0.0148291100000000 ] - [ -0.0045353600000000, 0.0233156900000000, -0.0147067900000000 ] - [ 0.0029182900000000, 0.0183009800000000, -0.0128410800000000 ] - [ -0.0048365500000000, 0.0228517300000000, -0.0142555000000000 ] - [ -0.0042938300000000, -0.0229498200000000, -0.0151868000000000 ] - [ -0.0040836900000000, -0.0241866200000000, -0.0141136000000000 ] - [ -0.0041051700000000, -0.0235956400000000, -0.0149832900000000 ] - [ -0.0039434100000000, -0.0226794900000000, -0.0148112300000000 ] - [ 0.0025259300000000, -0.0232295800000000, 0.0172849900000000 ] - [ 0.0043687600000000, -0.0230168100000000, 0.0151414900000000 ] - [ 0.0043299200000000, -0.0229685400000000, 0.0145957200000000 ] - [ 0.0044879200000000, -0.0230294400000000, 0.0149280900000000 ] - [ 0.0055441100000000, 0.0235194600000000, 0.0077994500000000 ] - [ 0.0043330200000000, 0.0228382300000000, 0.0148523000000000 ] - [ 0.0041283600000000, 0.0227408700000000, 0.0151007500000000 ] - [ 0.0042430400000000, 0.0228514700000000, 0.0148409400000000 ]- atom: 5 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ 0.0028710300000000, -0.0321197700000000, 0.0177990600000000 ] - [ 0.0052011800000000, -0.0325446300000000, 0.0180728200000000 ] - [ 0.0046272000000000, -0.0322664500000000, 0.0181591600000000 ] - [ 0.0049534500000000, -0.0325980800000000, 0.0184277600000000 ] - [ -0.0949270500000000, 0.0503228300000000, -0.0166355500000000 ] - [ -0.0122642500000000, 0.0519391500000000, 0.0079434600000000 ] - [ -0.0116384100000000, 0.0524178300000000, 0.0075356600000000 ] - [ -0.0121895400000000, 0.0520337700000000, 0.0078745000000000 ] - [ -0.0049414300000000, -0.0323847700000000, -0.0183367200000000 ] - [ -0.0046713500000000, -0.0323100300000000, -0.0183456600000000 ] - [ -0.0045935600000000, -0.0323574600000000, -0.0186443000000000 ] - [ -0.0042487600000000, -0.0322552300000000, -0.0186390200000000 ] - [ -0.0045424800000000, 0.0326247500000000, -0.0188889600000000 ] - [ -0.0048775600000000, 0.0323762700000000, -0.0180058600000000 ] - [ -0.0029300700000000, 0.0396828900000000, -0.0202840300000000 ] - [ -0.0024562500000000, 0.0308645900000000, -0.0179571700000000 ] - [ 0.0067731400000000, 0.0312077800000000, 0.0174106100000000 ] - [ 0.0068403300000000, 0.0340237600000000, 0.0185121700000000 ] - [ 0.0048195000000000, 0.0325350500000000, 0.0183816700000000 ] - [ 0.0045852400000000, 0.0324521000000000, 0.0183954700000000 ] - [ -0.0603658100000000, 0.0047349400000000, 0.0034813100000000 ] - [ -0.0594539700000000, 0.0050659000000000, 0.0033571900000000 ] - [ -0.0597388100000000, 0.0016843700000000, 0.0020593700000000 ] - [ -0.0591194000000000, 0.0049376500000000, 0.0029873900000000 ] - [ 0.0595343300000000, 0.0053258900000000, -0.0037059400000000 ] - [ 0.0597133900000000, 0.0055984900000000, -0.0040585100000000 ] - [ 0.0595066300000000, 0.0052420000000000, -0.0032110900000000 ] - [ 0.0596606600000000, 0.0056701200000000, -0.0033195200000000 ] - [ 0.0717732700000000, -0.0013134000000000, 0.0017553600000000 ] - [ 0.0652252700000000, -0.0093788600000000, -0.0033912700000000 ] - [ 0.0592024600000000, -0.0053042500000000, -0.0032946900000000 ] - [ 0.0592634800000000, -0.0052963000000000, -0.0033400900000000 ] - [ -0.0594963200000000, -0.0052097000000000, 0.0032087100000000 ] - [ -0.0593687200000000, -0.0053488300000000, 0.0037055500000000 ] - [ -0.0594443000000000, -0.0053094200000000, 0.0034371100000000 ] - [ -0.0592222500000000, -0.0053660500000000, 0.0035142100000000 ] - [ -0.0122193400000000, -0.0518956900000000, 0.0078749300000000 ] - [ -0.0121555300000000, -0.0522234800000000, 0.0077994000000000 ] - [ -0.0118134600000000, -0.0522872500000000, 0.0076620300000000 ] - [ -0.0117033400000000, -0.0521915700000000, 0.0078212600000000 ] - [ 0.0134218400000000, -0.0523277300000000, -0.0073068200000000 ] - [ 0.0120020000000000, -0.0522195800000000, -0.0078853000000000 ] - [ 0.0152359500000000, -0.0470425500000000, -0.0054865200000000 ] - [ 0.0115833100000000, -0.0521353500000000, -0.0077945100000000 ] - [ 0.0122451600000000, 0.0521912000000000, -0.0076641900000000 ] - [ 0.0121942500000000, 0.0514745400000000, -0.0075340500000000 ] - [ 0.0122279500000000, 0.0522472400000000, -0.0077038300000000 ] - [ 0.0122237800000000, 0.0514454300000000, -0.0076220100000000 ] - [ -0.0000352900000000, -0.0006042700000000, 0.0004026400000000 ] - [ -0.0003777500000000, 0.0004283400000000, -0.0000180800000000 ] - [ -0.0007860400000000, -0.0003726800000000, 0.0000589200000000 ] - [ -0.0005835500000000, -0.0003759800000000, 0.0002960600000000 ] - [ 0.0107497100000000, 0.0039250200000000, 0.0091549800000000 ] - [ 0.0006418600000000, 0.0023981900000000, 0.0002893100000000 ] - [ -0.0010618700000000, 0.0000170100000000, 0.0004349500000000 ] - [ 0.0007994000000000, 0.0001306800000000, -0.0001671400000000 ] - [ -0.0015119100000000, -0.0097507000000000, -0.0062000000000000 ] - [ -0.0017955600000000, -0.0098552200000000, -0.0058253100000000 ] - [ -0.0014217400000000, -0.0097782200000000, -0.0061641700000000 ] - [ -0.0015311700000000, -0.0097800700000000, -0.0061713200000000 ] - [ -0.0020408100000000, 0.0086617200000000, -0.0064802900000000 ] - [ -0.0009768800000000, 0.0095528400000000, -0.0059995600000000 ] - [ -0.0014933400000000, 0.0097182000000000, -0.0057889900000000 ] - [ -0.0014342000000000, 0.0097716300000000, -0.0060433300000000 ] - [ 0.0015117600000000, 0.0097444500000000, 0.0061596500000000 ] - [ 0.0014772100000000, 0.0097510800000000, 0.0061141400000000 ] - [ 0.0012999200000000, 0.0095895700000000, 0.0060791200000000 ] - [ 0.0018305900000000, 0.0096227800000000, 0.0064861200000000 ] - [ 0.0131974200000000, 0.0195709200000000, -0.0002581800000000 ] - [ 0.0128017100000000, 0.0202358700000000, 0.0001707400000000 ] - [ 0.0128403900000000, 0.0199339200000000, 0.0003094600000000 ] - [ 0.0129326200000000, 0.0201527800000000, 0.0002424500000000 ] - [ -0.0128325400000000, 0.0199946500000000, -0.0003466700000000 ] - [ -0.0129697600000000, 0.0200655400000000, -0.0000735600000000 ] - [ -0.0127081700000000, 0.0201937600000000, -0.0002979500000000 ] - [ -0.0129426200000000, 0.0201175500000000, -0.0001897400000000 ] - [ -0.0128580100000000, -0.0200680700000000, -0.0002173000000000 ] - [ -0.0126924300000000, -0.0203236100000000, -0.0000391200000000 ] - [ -0.0132732600000000, -0.0201059300000000, -0.0003199500000000 ] - [ -0.0129181300000000, -0.0199957200000000, -0.0001948100000000 ] - [ 0.0148117200000000, -0.0214463500000000, -0.0063116200000000 ] - [ 0.0138433300000000, -0.0199990900000000, 0.0002874600000000 ] - [ 0.0128718000000000, -0.0199043000000000, 0.0001501700000000 ] - [ 0.0128310300000000, -0.0201219900000000, 0.0003023000000000 ] - [ 0.0054764100000000, 0.0013137300000000, 0.0045476900000000 ] - [ 0.0012610000000000, -0.0097076200000000, 0.0061751400000000 ] - [ 0.0014798400000000, -0.0096444400000000, 0.0060848500000000 ] - [ 0.0015401400000000, -0.0098238100000000, 0.0061921600000000 ] - [ -0.0041232800000000, 0.0229156600000000, -0.0147542300000000 ] - [ -0.0047556800000000, 0.0228117700000000, -0.0146667900000000 ] - [ -0.0043338300000000, 0.0229545400000000, -0.0142387400000000 ] - [ -0.0056704700000000, 0.0224036100000000, -0.0155127300000000 ] - [ -0.0047762700000000, -0.0228418000000000, -0.0146755800000000 ] - [ -0.0046666200000000, -0.0228021500000000, -0.0149178000000000 ] - [ -0.0036456700000000, -0.0232727000000000, -0.0139254300000000 ] - [ -0.0044356900000000, -0.0213592200000000, -0.0151794500000000 ] - [ 0.0038559500000000, -0.0230028300000000, 0.0152973500000000 ] - [ 0.0432958800000000, -0.0409977800000000, 0.0345388300000000 ] - [ 0.0043858700000000, -0.0224867600000000, 0.0144942500000000 ] - [ 0.0042985400000000, -0.0227338000000000, 0.0145305000000000 ] - [ 0.0045376400000000, 0.0223842200000000, 0.0145368000000000 ] - [ 0.0041451000000000, 0.0227879800000000, 0.0144543900000000 ] - [ 0.0043016800000000, 0.0227039200000000, 0.0145996100000000 ] - [ 0.0043311500000000, 0.0228910400000000, 0.0144672900000000 ]- atom: 5 displacement: [ -0.0099999991765713, 0.0000000000000000, 0.0000040581489793 ] forces: - [ 0.0066457500000000, -0.0329004500000000, 0.0191361000000000 ] - [ 0.0043093500000000, -0.0324790400000000, 0.0187318600000000 ] - [ 0.0048786600000000, -0.0327594500000000, 0.0186828700000000 ] - [ 0.0045705500000000, -0.0324054000000000, 0.0183449600000000 ] - [ 0.0695222800000000, 0.0552794600000000, 0.0310014500000000 ] - [ -0.0117261800000000, 0.0525505000000000, 0.0076023100000000 ] - [ -0.0123686100000000, 0.0520609600000000, 0.0080076400000000 ] - [ -0.0117752100000000, 0.0524977100000000, 0.0076897600000000 ] - [ -0.0045738200000000, -0.0326541700000000, -0.0184889400000000 ] - [ -0.0048357300000000, -0.0327117700000000, -0.0185046200000000 ] - [ -0.0049337800000000, -0.0326343700000000, -0.0181011300000000 ] - [ -0.0052539200000000, -0.0327891600000000, -0.0182289800000000 ] - [ -0.0049447100000000, 0.0323789500000000, -0.0179435000000000 ] - [ -0.0046581000000000, 0.0326367200000000, -0.0187709400000000 ] - [ -0.0065473000000000, 0.0253076100000000, -0.0165796000000000 ] - [ -0.0070454000000000, 0.0341338500000000, -0.0188592100000000 ] - [ 0.0026916100000000, 0.0338405700000000, 0.0194374300000000 ] - [ 0.0027484500000000, 0.0310409500000000, 0.0183935500000000 ] - [ 0.0047232100000000, 0.0324622500000000, 0.0183690500000000 ] - [ 0.0049046700000000, 0.0325813000000000, 0.0184800200000000 ] - [ -0.0583535300000000, 0.0058062100000000, 0.0031765200000000 ] - [ -0.0591784300000000, 0.0053882100000000, 0.0032986500000000 ] - [ -0.0590023500000000, 0.0088279400000000, 0.0045813000000000 ] - [ -0.0595369300000000, 0.0055385400000000, 0.0036838900000000 ] - [ 0.0591486800000000, 0.0051377800000000, -0.0029388600000000 ] - [ 0.0589637500000000, 0.0048586000000000, -0.0026209400000000 ] - [ 0.0591047800000000, 0.0051919600000000, -0.0034457100000000 ] - [ 0.0590660100000000, 0.0048352700000000, -0.0033368400000000 ] - [ 0.0467085200000000, -0.0092888700000000, -0.0085354900000000 ] - [ 0.0536340000000000, -0.0011675700000000, -0.0032542800000000 ] - [ 0.0595075600000000, -0.0051963400000000, -0.0033648400000000 ] - [ 0.0593733600000000, -0.0051582300000000, -0.0033134600000000 ] - [ -0.0591780600000000, -0.0052705200000000, 0.0034311300000000 ] - [ -0.0593131700000000, -0.0051191900000000, 0.0029633800000000 ] - [ -0.0591710200000000, -0.0051197000000000, 0.0032207600000000 ] - [ -0.0594972500000000, -0.0051403300000000, 0.0031438800000000 ] - [ -0.0117792900000000, -0.0526026600000000, 0.0076623900000000 ] - [ -0.0118484000000000, -0.0522343700000000, 0.0077238900000000 ] - [ -0.0121483300000000, -0.0522830800000000, 0.0079220100000000 ] - [ -0.0123342900000000, -0.0522116600000000, 0.0076767500000000 ] - [ 0.0105655600000000, -0.0521662000000000, -0.0082358500000000 ] - [ 0.0119722100000000, -0.0523235400000000, -0.0076920000000000 ] - [ 0.0087968000000000, -0.0573255100000000, -0.0099930500000000 ] - [ 0.0124161200000000, -0.0523503100000000, -0.0077522200000000 ] - [ 0.0117568700000000, 0.0522926100000000, -0.0078709900000000 ] - [ 0.0117912800000000, 0.0529785300000000, -0.0080140400000000 ] - [ 0.0117196300000000, 0.0523219600000000, -0.0078726600000000 ] - [ 0.0118103300000000, 0.0529523800000000, -0.0078839400000000 ] - [ 0.0000393200000000, 0.0006102500000000, -0.0004390300000000 ] - [ 0.0003945000000000, -0.0004634700000000, -0.0000085900000000 ] - [ 0.0007951600000000, 0.0003897500000000, -0.0000544700000000 ] - [ 0.0005764600000000, 0.0003906500000000, -0.0002909200000000 ] - [ -0.0108361900000000, -0.0042451700000000, -0.0092980000000000 ] - [ -0.0006545100000000, -0.0023858000000000, -0.0003373800000000 ] - [ 0.0010798000000000, -0.0000108300000000, -0.0004376500000000 ] - [ -0.0008005600000000, -0.0001252000000000, 0.0001805700000000 ] - [ -0.0013717900000000, -0.0097110500000000, -0.0060558600000000 ] - [ -0.0010833400000000, -0.0096305000000000, -0.0064142600000000 ] - [ -0.0014616700000000, -0.0097163700000000, -0.0060933800000000 ] - [ -0.0013513000000000, -0.0096962400000000, -0.0060782200000000 ] - [ -0.0008036500000000, 0.0108302700000000, -0.0057556400000000 ] - [ -0.0019107000000000, 0.0099185300000000, -0.0062476500000000 ] - [ -0.0013849200000000, 0.0097778900000000, -0.0064614500000000 ] - [ -0.0014566100000000, 0.0097249700000000, -0.0062135600000000 ] - [ 0.0013712500000000, 0.0097209500000000, 0.0060922700000000 ] - [ 0.0014108500000000, 0.0097327900000000, 0.0061321400000000 ] - [ 0.0015817400000000, 0.0099014400000000, 0.0061908700000000 ] - [ 0.0010433200000000, 0.0098530700000000, 0.0057595200000000 ] - [ 0.0125309300000000, 0.0204908400000000, 0.0007135500000000 ] - [ 0.0129464600000000, 0.0198185900000000, 0.0002753700000000 ] - [ 0.0128941400000000, 0.0201225800000000, 0.0001468600000000 ] - [ 0.0128182500000000, 0.0199155700000000, 0.0001908400000000 ] - [ -0.0129146100000000, 0.0200598500000000, -0.0001059500000000 ] - [ -0.0127706700000000, 0.0199953700000000, -0.0003823800000000 ] - [ -0.0130493100000000, 0.0198680700000000, -0.0001413800000000 ] - [ -0.0128008000000000, 0.0199463600000000, -0.0002711300000000 ] - [ -0.0128838200000000, -0.0199934300000000, -0.0002227800000000 ] - [ -0.0130578800000000, -0.0197477400000000, -0.0004027000000000 ] - [ -0.0124525100000000, -0.0199487200000000, -0.0001416500000000 ] - [ -0.0128340800000000, -0.0200580000000000, -0.0002483300000000 ] - [ 0.0108896000000000, -0.0186448900000000, 0.0069790400000000 ] - [ 0.0119146000000000, -0.0200482400000000, 0.0001700500000000 ] - [ 0.0128830200000000, -0.0201513000000000, 0.0002960900000000 ] - [ 0.0129098500000000, -0.0199426900000000, 0.0001558000000000 ] - [ -0.0026264300000000, -0.0208537600000000, 0.0077655900000000 ] - [ 0.0016294300000000, -0.0097900500000000, 0.0060819000000000 ] - [ 0.0014029800000000, -0.0098242100000000, 0.0061616300000000 ] - [ 0.0013466400000000, -0.0096515900000000, 0.0060583000000000 ] - [ -0.0046252100000000, 0.0227298900000000, -0.0143904600000000 ] - [ -0.0039924800000000, 0.0228312500000000, -0.0144730500000000 ] - [ -0.0044201500000000, 0.0226825700000000, -0.0148961200000000 ] - [ -0.0030811200000000, 0.0232685100000000, -0.0136197600000000 ] - [ -0.0039428900000000, -0.0227905600000000, -0.0144849700000000 ] - [ -0.0040992400000000, -0.0228554900000000, -0.0142233500000000 ] - [ -0.0051012000000000, -0.0223809900000000, -0.0152248000000000 ] - [ -0.0043130800000000, -0.0242730000000000, -0.0139698900000000 ] - [ 0.0048689100000000, -0.0226584900000000, 0.0138411800000000 ] - [ -0.0330495400000000, -0.0053364800000000, -0.0043357800000000 ] - [ 0.0043528700000000, -0.0231570500000000, 0.0146518200000000 ] - [ 0.0044526700000000, -0.0229005900000000, 0.0146119000000000 ] - [ 0.0042031400000000, 0.0232741800000000, 0.0145922100000000 ] - [ 0.0046064700000000, 0.0228465000000000, 0.0146931800000000 ] - [ 0.0044374000000000, 0.0229404800000000, 0.0145405000000000 ] - [ 0.0044243200000000, 0.0227417800000000, 0.0146798800000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0051951300000000, -0.0332799600000000, 0.0206925400000000 ] - [ 0.0050086500000000, -0.0326002300000000, 0.0182200500000000 ] - [ 0.0047538000000000, -0.0321445400000000, 0.0183943100000000 ] - [ 0.0045522800000000, -0.0326323700000000, 0.0183596000000000 ] - [ -0.0145702500000000, -0.0515829600000000, 0.0192077800000000 ] - [ -0.0122839800000000, 0.0514583500000000, 0.0073644300000000 ] - [ -0.0118151500000000, 0.0513397100000000, 0.0076515600000000 ] - [ -0.0122100700000000, 0.0525407500000000, 0.0077047400000000 ] - [ -0.0044642100000000, -0.0322389300000000, -0.0180773300000000 ] - [ -0.0050961600000000, -0.0325586800000000, -0.0187782800000000 ] - [ -0.0050196900000000, -0.0323824100000000, -0.0179392100000000 ] - [ -0.0044017500000000, -0.0321572300000000, -0.0181656200000000 ] - [ -0.0052320700000000, 0.0336029800000000, -0.0182783300000000 ] - [ -0.0050385200000000, 0.0327934500000000, -0.0185879200000000 ] - [ 0.0019763300000000, 0.0434897600000000, -0.0212625500000000 ] - [ -0.0070074400000000, 0.0340090400000000, -0.0188714600000000 ] - [ 0.0047504200000000, 0.0323270000000000, 0.0183973400000000 ] - [ 0.0090694400000000, 0.0308578500000000, 0.0202986800000000 ] - [ 0.0046117100000000, 0.0323851700000000, 0.0187349800000000 ] - [ 0.0048642800000000, 0.0325113800000000, 0.0179146200000000 ] - [ -0.0585870400000000, 0.0028095300000000, 0.0023591100000000 ] - [ -0.0592270400000000, 0.0052124000000000, 0.0033511100000000 ] - [ -0.0605795900000000, 0.0121818300000000, 0.0058212600000000 ] - [ -0.0596353700000000, 0.0055773300000000, 0.0029153300000000 ] - [ 0.0594852200000000, 0.0050993700000000, -0.0036444700000000 ] - [ 0.0594400100000000, 0.0049405600000000, -0.0038389200000000 ] - [ 0.0594886700000000, 0.0053958300000000, -0.0038181400000000 ] - [ 0.0595394000000000, 0.0058294100000000, -0.0033749700000000 ] - [ 0.0594146400000000, -0.0077385100000000, -0.0028868300000000 ] - [ 0.0581324900000000, -0.0055736300000000, -0.0031763800000000 ] - [ 0.0597331900000000, -0.0057236800000000, -0.0030850600000000 ] - [ 0.0595292500000000, -0.0054112300000000, -0.0034662500000000 ] - [ -0.0585490900000000, -0.0044120100000000, 0.0033985100000000 ] - [ -0.0593756800000000, -0.0051277700000000, 0.0037840900000000 ] - [ -0.0596269500000000, -0.0053013300000000, 0.0035637200000000 ] - [ -0.0596099500000000, -0.0058395200000000, 0.0036029000000000 ] - [ -0.0124093400000000, -0.0519450100000000, 0.0079347400000000 ] - [ -0.0119473200000000, -0.0519717200000000, 0.0081600000000000 ] - [ -0.0120095300000000, -0.0522963200000000, 0.0076882500000000 ] - [ -0.0119896800000000, -0.0518092200000000, 0.0075193000000000 ] - [ 0.0119033300000000, -0.0520542900000000, -0.0080733400000000 ] - [ 0.0120309900000000, -0.0526693800000000, -0.0080432000000000 ] - [ 0.0171218900000000, -0.0474275800000000, -0.0030221100000000 ] - [ 0.0120821800000000, -0.0521260000000000, -0.0077538200000000 ] - [ 0.0120750200000000, 0.0522859000000000, -0.0073800600000000 ] - [ 0.0126927900000000, 0.0521606900000000, -0.0078438200000000 ] - [ 0.0120797000000000, 0.0523259100000000, -0.0078454700000000 ] - [ 0.0127359900000000, 0.0520736300000000, -0.0078449600000000 ] - [ -0.0005999400000000, -0.0001863900000000, -0.0006845000000000 ] - [ 0.0006312700000000, 0.0000706400000000, 0.0009401300000000 ] - [ 0.0006816600000000, 0.0002659700000000, -0.0002528200000000 ] - [ -0.0005520600000000, 0.0003770800000000, 0.0000237900000000 ] - [ 0.0033085100000000, 0.0238160100000000, 0.0059352800000000 ] - [ 0.0001664500000000, 0.0005655500000000, 0.0010027300000000 ] - [ -0.0020834400000000, 0.0022616300000000, 0.0002670800000000 ] - [ 0.0001230100000000, 0.0005892600000000, 0.0006776100000000 ] - [ -0.0014512900000000, -0.0096238400000000, -0.0060640700000000 ] - [ -0.0016671900000000, -0.0095132500000000, -0.0060057500000000 ] - [ -0.0013235100000000, -0.0098108000000000, -0.0061286300000000 ] - [ -0.0013774400000000, -0.0097478600000000, -0.0061161600000000 ] - [ -0.0021630800000000, 0.0098924000000000, -0.0062292800000000 ] - [ -0.0007207300000000, 0.0100457100000000, -0.0060006600000000 ] - [ -0.0013855500000000, 0.0095181400000000, -0.0057685900000000 ] - [ -0.0013971100000000, 0.0097100700000000, -0.0061978200000000 ] - [ 0.0013333500000000, 0.0097523100000000, 0.0063858800000000 ] - [ 0.0013699700000000, 0.0097181000000000, 0.0061458900000000 ] - [ 0.0015434900000000, 0.0098965200000000, 0.0058642400000000 ] - [ 0.0013735300000000, 0.0098299900000000, 0.0060870400000000 ] - [ 0.0131775200000000, 0.0192547600000000, -0.0004799200000000 ] - [ 0.0129062900000000, 0.0201190800000000, 0.0002284700000000 ] - [ 0.0128776500000000, 0.0199145700000000, 0.0003745300000000 ] - [ 0.0129254400000000, 0.0199921100000000, 0.0002816600000000 ] - [ -0.0128338600000000, 0.0199506000000000, -0.0002578700000000 ] - [ -0.0128936000000000, 0.0202600600000000, -0.0000739100000000 ] - [ -0.0127213400000000, 0.0201483800000000, -0.0005293700000000 ] - [ -0.0128363600000000, 0.0200730900000000, -0.0001511900000000 ] - [ -0.0127784300000000, -0.0200611900000000, -0.0001966400000000 ] - [ -0.0122669200000000, -0.0189576800000000, 0.0002168700000000 ] - [ -0.0135546800000000, -0.0204196300000000, -0.0005956300000000 ] - [ -0.0128273600000000, -0.0209592400000000, -0.0002824900000000 ] - [ 0.0125226800000000, -0.0225153800000000, -0.0012207500000000 ] - [ 0.0122241100000000, -0.0196456200000000, 0.0003381700000000 ] - [ 0.0128153500000000, -0.0200541200000000, 0.0002373100000000 ] - [ 0.0129673900000000, -0.0199850000000000, 0.0002230100000000 ] - [ 0.0114245000000000, 0.0339124200000000, -0.0098224100000000 ] - [ 0.0014422100000000, -0.0097306200000000, 0.0062230500000000 ] - [ 0.0014541000000000, -0.0099499500000000, 0.0062165200000000 ] - [ 0.0014157700000000, -0.0097857800000000, 0.0060345700000000 ] - [ -0.0041836500000000, 0.0230196400000000, -0.0148437300000000 ] - [ -0.0042150300000000, 0.0228723800000000, -0.0146530900000000 ] - [ -0.0041743300000000, 0.0228486800000000, -0.0148418800000000 ] - [ -0.0055043400000000, 0.0239922900000000, -0.0147789400000000 ] - [ -0.0066565900000000, -0.0200180600000000, -0.0098259900000000 ] - [ -0.0045975600000000, -0.0235843600000000, -0.0148673600000000 ] - [ -0.0036786300000000, -0.0237273100000000, -0.0145131100000000 ] - [ -0.0046893600000000, -0.0238028700000000, -0.0137597000000000 ] - [ 0.0044181400000000, -0.0227918100000000, 0.0144476400000000 ] - [ -0.0150378800000000, -0.0073473000000000, 0.0023716400000000 ] - [ 0.0046376300000000, -0.0231499100000000, 0.0144479200000000 ] - [ 0.0044587600000000, -0.0226445600000000, 0.0147071700000000 ] - [ 0.0035636700000000, 0.0229779900000000, 0.0136574200000000 ] - [ 0.0042875400000000, 0.0227365700000000, 0.0145484200000000 ] - [ 0.0042892400000000, 0.0227679300000000, 0.0145672900000000 ] - [ 0.0042511100000000, 0.0226592600000000, 0.0147104400000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0043158600000000, -0.0316702400000000, 0.0160460800000000 ] - [ 0.0044934900000000, -0.0324200500000000, 0.0186069900000000 ] - [ 0.0047627500000000, -0.0328759300000000, 0.0184067000000000 ] - [ 0.0049440500000000, -0.0323864200000000, 0.0184795400000000 ] - [ -0.0095574100000000, 0.1554799100000000, -0.0023364400000000 ] - [ -0.0117215900000000, 0.0530190200000000, 0.0081718500000000 ] - [ -0.0121678000000000, 0.0531729600000000, 0.0078982500000000 ] - [ -0.0118069500000000, 0.0519153100000000, 0.0078105300000000 ] - [ -0.0050566400000000, -0.0327775200000000, -0.0187570200000000 ] - [ -0.0044346100000000, -0.0324233100000000, -0.0179685600000000 ] - [ -0.0044922100000000, -0.0326246500000000, -0.0188700800000000 ] - [ -0.0051117200000000, -0.0328679500000000, -0.0186829000000000 ] - [ -0.0042887600000000, 0.0314297500000000, -0.0185474500000000 ] - [ -0.0044524800000000, 0.0322344800000000, -0.0182585500000000 ] - [ -0.0116606200000000, 0.0213642200000000, -0.0154247400000000 ] - [ -0.0025052300000000, 0.0310283500000000, -0.0179790000000000 ] - [ 0.0047628500000000, 0.0326856700000000, 0.0184156500000000 ] - [ 0.0004725500000000, 0.0341606000000000, 0.0165060800000000 ] - [ 0.0049122400000000, 0.0326234600000000, 0.0180432400000000 ] - [ 0.0046359100000000, 0.0325173300000000, 0.0189324800000000 ] - [ -0.0600459100000000, 0.0077783400000000, 0.0042568700000000 ] - [ -0.0594882300000000, 0.0052917700000000, 0.0033073300000000 ] - [ -0.0580270500000000, -0.0019043400000000, 0.0007623500000000 ] - [ -0.0590488000000000, 0.0049006600000000, 0.0037530500000000 ] - [ 0.0591977200000000, 0.0053809900000000, -0.0030087300000000 ] - [ 0.0591972500000000, 0.0054949700000000, -0.0028143200000000 ] - [ 0.0591765300000000, 0.0050663200000000, -0.0028416900000000 ] - [ 0.0591650600000000, 0.0046668600000000, -0.0032911100000000 ] - [ 0.0592211400000000, -0.0027220200000000, -0.0037724400000000 ] - [ 0.0606147900000000, -0.0049141900000000, -0.0035026500000000 ] - [ 0.0589231400000000, -0.0047468800000000, -0.0035791000000000 ] - [ 0.0591772300000000, -0.0050790400000000, -0.0031969000000000 ] - [ -0.0601521600000000, -0.0060525400000000, 0.0033017400000000 ] - [ -0.0592377100000000, -0.0053047200000000, 0.0028864300000000 ] - [ -0.0590254800000000, -0.0051593700000000, 0.0030898400000000 ] - [ -0.0591054600000000, -0.0046525200000000, 0.0030430500000000 ] - [ -0.0115942300000000, -0.0525343700000000, 0.0075918200000000 ] - [ -0.0120036000000000, -0.0525770000000000, 0.0074172900000000 ] - [ -0.0119667800000000, -0.0522081000000000, 0.0078627500000000 ] - [ -0.0120337000000000, -0.0526335900000000, 0.0080043200000000 ] - [ 0.0120630400000000, -0.0524287600000000, -0.0074862200000000 ] - [ 0.0119880000000000, -0.0517751900000000, -0.0074680500000000 ] - [ 0.0067964700000000, -0.0571729700000000, -0.0125885800000000 ] - [ 0.0119162500000000, -0.0523398700000000, -0.0077808000000000 ] - [ 0.0119350800000000, 0.0521875500000000, -0.0081657200000000 ] - [ 0.0112747000000000, 0.0524097400000000, -0.0077180800000000 ] - [ 0.0118917000000000, 0.0521904700000000, -0.0077039100000000 ] - [ 0.0112742500000000, 0.0523650900000000, -0.0076691000000000 ] - [ 0.0006171200000000, 0.0001742000000000, 0.0006964300000000 ] - [ -0.0006352600000000, -0.0000987400000000, -0.0009945100000000 ] - [ -0.0007036200000000, -0.0002674800000000, 0.0002597400000000 ] - [ 0.0005884800000000, -0.0003422000000000, -0.0000311900000000 ] - [ -0.0038085500000000, -0.0248576000000000, -0.0064480900000000 ] - [ -0.0001895500000000, -0.0005933700000000, -0.0010006600000000 ] - [ 0.0020713800000000, -0.0022495900000000, -0.0002739200000000 ] - [ -0.0001050100000000, -0.0006107300000000, -0.0006770800000000 ] - [ -0.0014355200000000, -0.0098517900000000, -0.0061952400000000 ] - [ -0.0012211000000000, -0.0099778700000000, -0.0062578900000000 ] - [ -0.0015652000000000, -0.0096682700000000, -0.0061277300000000 ] - [ -0.0015023500000000, -0.0097195700000000, -0.0061374900000000 ] - [ -0.0006964300000000, 0.0095824600000000, -0.0060164600000000 ] - [ -0.0021642200000000, 0.0094380600000000, -0.0062491200000000 ] - [ -0.0015018400000000, 0.0099580200000000, -0.0064941400000000 ] - [ -0.0014840900000000, 0.0097623800000000, -0.0060514100000000 ] - [ 0.0015534200000000, 0.0097197000000000, 0.0058755200000000 ] - [ 0.0015131200000000, 0.0097673600000000, 0.0061122200000000 ] - [ 0.0013418200000000, 0.0095798400000000, 0.0063971900000000 ] - [ 0.0015028700000000, 0.0096438700000000, 0.0061589800000000 ] - [ 0.0125522900000000, 0.0208032000000000, 0.0009542800000000 ] - [ 0.0128353200000000, 0.0199336300000000, 0.0002393400000000 ] - [ 0.0128645000000000, 0.0201358300000000, 0.0000841200000000 ] - [ 0.0128203400000000, 0.0200638600000000, 0.0001647200000000 ] - [ -0.0129175200000000, 0.0201125200000000, -0.0001920500000000 ] - [ -0.0128566300000000, 0.0198007200000000, -0.0003709100000000 ] - [ -0.0130280700000000, 0.0199114300000000, 0.0000824500000000 ] - [ -0.0129142200000000, 0.0199889400000000, -0.0002965600000000 ] - [ -0.0129657100000000, -0.0199935600000000, -0.0002531500000000 ] - [ -0.0134639300000000, -0.0210836400000000, -0.0006648000000000 ] - [ -0.0121820900000000, -0.0196281500000000, 0.0001411100000000 ] - [ -0.0129174500000000, -0.0190703700000000, -0.0001558500000000 ] - [ 0.0132615900000000, -0.0175368400000000, 0.0016344300000000 ] - [ 0.0135133600000000, -0.0204123700000000, 0.0001031000000000 ] - [ 0.0129340600000000, -0.0200078000000000, 0.0002097300000000 ] - [ 0.0127806800000000, -0.0200762600000000, 0.0002248200000000 ] - [ -0.0080185300000000, -0.0515678600000000, 0.0212492700000000 ] - [ 0.0014424500000000, -0.0097458000000000, 0.0060273400000000 ] - [ 0.0014326100000000, -0.0095362800000000, 0.0060352400000000 ] - [ 0.0014652500000000, -0.0096928000000000, 0.0062166800000000 ] - [ -0.0045689300000000, 0.0226281100000000, -0.0142843300000000 ] - [ -0.0045355000000000, 0.0227650400000000, -0.0144879700000000 ] - [ -0.0045711600000000, 0.0227929100000000, -0.0142912700000000 ] - [ -0.0032353100000000, 0.0216468900000000, -0.0143565800000000 ] - [ -0.0021207000000000, -0.0256268600000000, -0.0192804600000000 ] - [ -0.0041568300000000, -0.0220550900000000, -0.0142697700000000 ] - [ -0.0050831500000000, -0.0219132600000000, -0.0146221600000000 ] - [ -0.0040641000000000, -0.0218455700000000, -0.0153748400000000 ] - [ 0.0043328200000000, -0.0228404800000000, 0.0146741400000000 ] - [ 0.0240529800000000, -0.0383426400000000, 0.0269122800000000 ] - [ 0.0041140600000000, -0.0224942100000000, 0.0147012800000000 ] - [ 0.0042870600000000, -0.0230092700000000, 0.0144232900000000 ] - [ 0.0051996000000000, 0.0226410500000000, 0.0154851100000000 ] - [ 0.0044588900000000, 0.0229082500000000, 0.0145919300000000 ] - [ 0.0044500000000000, 0.0228723000000000, 0.0145888300000000 ] - [ 0.0044996000000000, 0.0229734400000000, 0.0144299500000000 ]- atom: 5 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0085041200000000, -0.0268908000000000, 0.0279397400000000 ] - [ 0.0045055700000000, -0.0323325300000000, 0.0183933500000000 ] - [ 0.0047772700000000, -0.0323575700000000, 0.0186251200000000 ] - [ 0.0047815200000000, -0.0324468300000000, 0.0184284900000000 ] - [ 0.0101600500000000, 0.0625957400000000, -0.0407093100000000 ] - [ -0.0117093000000000, 0.0520500100000000, 0.0070800700000000 ] - [ -0.0123907100000000, 0.0520281200000000, 0.0078023500000000 ] - [ -0.0117913400000000, 0.0523318900000000, 0.0074907500000000 ] - [ -0.0047208300000000, -0.0335718900000000, -0.0180409500000000 ] - [ -0.0049029700000000, -0.0325048100000000, -0.0183868100000000 ] - [ -0.0047555200000000, -0.0325176500000000, -0.0181933400000000 ] - [ -0.0047131200000000, -0.0324698300000000, -0.0183605900000000 ] - [ -0.0048942500000000, 0.0328417300000000, -0.0179641100000000 ] - [ -0.0047259100000000, 0.0325397900000000, -0.0185682500000000 ] - [ -0.0087202500000000, 0.0225705100000000, -0.0181412100000000 ] - [ -0.0047184300000000, 0.0322326400000000, -0.0180180800000000 ] - [ 0.0027394800000000, 0.0334486900000000, 0.0195685400000000 ] - [ 0.0052368200000000, 0.0323335800000000, 0.0187861600000000 ] - [ 0.0045450700000000, 0.0320272600000000, 0.0183444000000000 ] - [ 0.0045849200000000, 0.0324708700000000, 0.0184196500000000 ] - [ -0.0592304900000000, 0.0072320600000000, 0.0023298700000000 ] - [ -0.0592369600000000, 0.0052107300000000, 0.0033171900000000 ] - [ -0.0596436400000000, 0.0091345000000000, 0.0036823000000000 ] - [ -0.0597301400000000, 0.0059558700000000, 0.0031702600000000 ] - [ 0.0592955700000000, 0.0052758100000000, -0.0031096700000000 ] - [ 0.0590978900000000, 0.0058548600000000, -0.0002452300000000 ] - [ 0.0592779800000000, 0.0052554500000000, -0.0033594700000000 ] - [ 0.0590883700000000, 0.0051273900000000, -0.0031826600000000 ] - [ 0.0581886500000000, -0.0051698700000000, -0.0052756900000000 ] - [ 0.0509427800000000, -0.0009084800000000, -0.0042989000000000 ] - [ 0.0592319500000000, -0.0051165600000000, -0.0033877900000000 ] - [ 0.0594037300000000, -0.0051607500000000, -0.0032448300000000 ] - [ -0.0589708600000000, -0.0051134700000000, 0.0033905500000000 ] - [ -0.0593828300000000, -0.0052194400000000, 0.0030063900000000 ] - [ -0.0594348600000000, -0.0052100900000000, 0.0033343000000000 ] - [ -0.0595686300000000, -0.0055330600000000, 0.0031873100000000 ] - [ -0.0118018000000000, -0.0525922200000000, 0.0074160400000000 ] - [ -0.0118720000000000, -0.0525662800000000, 0.0077837600000000 ] - [ -0.0121893100000000, -0.0521869000000000, 0.0079777700000000 ] - [ -0.0121297900000000, -0.0519646500000000, 0.0076330700000000 ] - [ 0.0116741300000000, -0.0524380900000000, -0.0078597200000000 ] - [ 0.0118877100000000, -0.0525303400000000, -0.0078589800000000 ] - [ 0.0123091800000000, -0.0507564200000000, -0.0085007700000000 ] - [ 0.0121875700000000, -0.0522813600000000, -0.0078452600000000 ] - [ 0.0119479700000000, 0.0523385800000000, -0.0075887100000000 ] - [ 0.0119976200000000, 0.0527106200000000, -0.0077870100000000 ] - [ 0.0119612000000000, 0.0519517500000000, -0.0075852100000000 ] - [ 0.0121324900000000, 0.0526041400000000, -0.0076910000000000 ] - [ -0.0004071600000000, 0.0003732900000000, 0.0002903900000000 ] - [ 0.0001608400000000, -0.0001630300000000, 0.0007249100000000 ] - [ 0.0006180500000000, 0.0008683200000000, -0.0002673200000000 ] - [ -0.0001765100000000, -0.0002526600000000, 0.0000977200000000 ] - [ -0.0016968500000000, 0.0003819600000000, 0.0103624600000000 ] - [ 0.0014061500000000, -0.0017994100000000, 0.0012041900000000 ] - [ 0.0018189400000000, -0.0008404700000000, -0.0002102100000000 ] - [ -0.0007230900000000, 0.0006011500000000, 0.0002945400000000 ] - [ -0.0014010700000000, -0.0097482500000000, -0.0063982200000000 ] - [ -0.0007959600000000, -0.0097444100000000, -0.0058743300000000 ] - [ -0.0014495300000000, -0.0097904100000000, -0.0060786600000000 ] - [ -0.0013755300000000, -0.0097252900000000, -0.0061388600000000 ] - [ -0.0009805000000000, 0.0097256000000000, -0.0061804900000000 ] - [ -0.0019486700000000, 0.0096824800000000, -0.0062176500000000 ] - [ -0.0010972200000000, 0.0096419000000000, -0.0059338300000000 ] - [ -0.0015016900000000, 0.0097392700000000, -0.0061663400000000 ] - [ 0.0014021200000000, 0.0097353000000000, 0.0061479000000000 ] - [ 0.0014344000000000, 0.0097416200000000, 0.0060735200000000 ] - [ 0.0017001000000000, 0.0100945400000000, 0.0058879000000000 ] - [ 0.0013875900000000, 0.0097445700000000, 0.0060070000000000 ] - [ 0.0121262700000000, 0.0200516700000000, 0.0002755400000000 ] - [ 0.0128928600000000, 0.0201314900000000, 0.0002243300000000 ] - [ 0.0129074800000000, 0.0199818200000000, 0.0002860300000000 ] - [ 0.0129092600000000, 0.0200054400000000, 0.0002326800000000 ] - [ -0.0129543500000000, 0.0200587500000000, -0.0001167900000000 ] - [ -0.0128158100000000, 0.0200055100000000, -0.0002965100000000 ] - [ -0.0128863100000000, 0.0193130600000000, -0.0003728000000000 ] - [ -0.0128960800000000, 0.0200247200000000, -0.0002841700000000 ] - [ -0.0129099400000000, -0.0199460300000000, -0.0001994600000000 ] - [ -0.0129619600000000, -0.0200292500000000, -0.0002394200000000 ] - [ -0.0122988300000000, -0.0199630800000000, -0.0001110600000000 ] - [ -0.0128734400000000, -0.0201988200000000, -0.0002504000000000 ] - [ 0.0049904400000000, -0.0193284300000000, 0.0147972800000000 ] - [ 0.0130501500000000, -0.0199190200000000, 0.0001466000000000 ] - [ 0.0128449100000000, -0.0201358700000000, 0.0003087900000000 ] - [ 0.0128500400000000, -0.0199821500000000, 0.0002117000000000 ] - [ -0.0020531800000000, -0.0285025000000000, 0.0146725200000000 ] - [ 0.0013830200000000, -0.0096325100000000, 0.0060839900000000 ] - [ 0.0014692700000000, -0.0099701400000000, 0.0061561700000000 ] - [ 0.0013851100000000, -0.0097480500000000, 0.0061868900000000 ] - [ -0.0043724200000000, 0.0230573700000000, -0.0142114300000000 ] - [ -0.0044330900000000, 0.0227577500000000, -0.0144582600000000 ] - [ -0.0041090300000000, 0.0222652600000000, -0.0148383800000000 ] - [ -0.0041177500000000, 0.0229884300000000, -0.0147017500000000 ] - [ -0.0048650800000000, -0.0204767400000000, -0.0138782200000000 ] - [ -0.0045110400000000, -0.0230732600000000, -0.0144270300000000 ] - [ -0.0051656700000000, -0.0229672800000000, -0.0153359500000000 ] - [ -0.0041492900000000, -0.0230436600000000, -0.0144622100000000 ] - [ 0.0040017100000000, -0.0228964600000000, 0.0151780000000000 ] - [ 0.0047487700000000, -0.0231519700000000, 0.0171436300000000 ] - [ 0.0044355600000000, -0.0230216900000000, 0.0145355700000000 ] - [ 0.0044660600000000, -0.0227841900000000, 0.0146031600000000 ] - [ 0.0044582300000000, 0.0233382700000000, 0.0145726800000000 ] - [ 0.0051169000000000, 0.0228150400000000, 0.0143141500000000 ] - [ 0.0043459100000000, 0.0228345500000000, 0.0142250400000000 ] - [ 0.0043912400000000, 0.0225931900000000, 0.0145005900000000 ]- atom: 5 displacement: [ 0.0051279459638690, 0.0000000000000000, -0.0085851132893887 ] forces: - [ 0.0009280600000000, -0.0382266100000000, 0.0087460500000000 ] - [ 0.0050138400000000, -0.0326628400000000, 0.0183664100000000 ] - [ 0.0047488300000000, -0.0326562400000000, 0.0181677300000000 ] - [ 0.0047509100000000, -0.0325657500000000, 0.0183584500000000 ] - [ -0.0332577500000000, 0.0415129300000000, 0.0551122700000000 ] - [ -0.0122526800000000, 0.0525039500000000, 0.0085078700000000 ] - [ -0.0115894900000000, 0.0524762200000000, 0.0077527700000000 ] - [ -0.0121953800000000, 0.0521779400000000, 0.0080668000000000 ] - [ -0.0047727600000000, -0.0314680400000000, -0.0188231800000000 ] - [ -0.0046051200000000, -0.0325099600000000, -0.0184428200000000 ] - [ -0.0047587900000000, -0.0325026000000000, -0.0186420500000000 ] - [ -0.0047882400000000, -0.0325369400000000, -0.0184512800000000 ] - [ -0.0046266400000000, 0.0321643400000000, -0.0188481400000000 ] - [ -0.0047966400000000, 0.0324589300000000, -0.0182183300000000 ] - [ -0.0008277200000000, 0.0423418400000000, -0.0187051000000000 ] - [ -0.0048220200000000, 0.0327704800000000, -0.0187314800000000 ] - [ 0.0067249600000000, 0.0315987200000000, 0.0173059500000000 ] - [ 0.0043121100000000, 0.0326894400000000, 0.0180586600000000 ] - [ 0.0049630300000000, 0.0329989100000000, 0.0184884300000000 ] - [ 0.0049162100000000, 0.0325415500000000, 0.0183911100000000 ] - [ -0.0594275800000000, 0.0032383100000000, 0.0043363700000000 ] - [ -0.0594095500000000, 0.0052446700000000, 0.0033417700000000 ] - [ -0.0590485400000000, 0.0013412100000000, 0.0029935200000000 ] - [ -0.0588684300000000, 0.0044719600000000, 0.0034911100000000 ] - [ 0.0594299900000000, 0.0052250100000000, -0.0035578200000000 ] - [ 0.0595958500000000, 0.0046382100000000, -0.0063869400000000 ] - [ 0.0594194100000000, 0.0052234400000000, -0.0032864300000000 ] - [ 0.0595706100000000, 0.0053410300000000, -0.0034756400000000 ] - [ 0.0604891100000000, -0.0053375300000000, -0.0013672100000000 ] - [ 0.0677871000000000, -0.0095549300000000, -0.0023740200000000 ] - [ 0.0594254400000000, -0.0053490900000000, -0.0032695000000000 ] - [ 0.0592407100000000, -0.0052923000000000, -0.0034126700000000 ] - [ -0.0597527200000000, -0.0053813600000000, 0.0032794700000000 ] - [ -0.0592952500000000, -0.0052538600000000, 0.0036507500000000 ] - [ -0.0592610100000000, -0.0052739000000000, 0.0033177000000000 ] - [ -0.0590816000000000, -0.0049322200000000, 0.0034883900000000 ] - [ -0.0122353800000000, -0.0518276500000000, 0.0080869100000000 ] - [ -0.0121236700000000, -0.0518967100000000, 0.0077473700000000 ] - [ -0.0118250000000000, -0.0522729300000000, 0.0075425700000000 ] - [ -0.0118472900000000, -0.0525504100000000, 0.0079236800000000 ] - [ 0.0123279700000000, -0.0520562000000000, -0.0076993400000000 ] - [ 0.0120951200000000, -0.0519798500000000, -0.0077043500000000 ] - [ 0.0117574200000000, -0.0536649900000000, -0.0070209900000000 ] - [ 0.0117707100000000, -0.0522652300000000, -0.0077404100000000 ] - [ 0.0120985600000000, 0.0520709400000000, -0.0079118300000000 ] - [ 0.0120165500000000, 0.0517502400000000, -0.0077422200000000 ] - [ 0.0120578100000000, 0.0525115100000000, -0.0079478500000000 ] - [ 0.0118397200000000, 0.0519141900000000, -0.0078660200000000 ] - [ 0.0003799600000000, -0.0003692300000000, -0.0002954300000000 ] - [ -0.0001696000000000, 0.0001659500000000, -0.0007381700000000 ] - [ -0.0006140600000000, -0.0008646100000000, 0.0002707700000000 ] - [ 0.0001759700000000, 0.0002645700000000, -0.0000989000000000 ] - [ 0.0015639600000000, -0.0002280100000000, -0.0101524400000000 ] - [ -0.0014221200000000, 0.0018166600000000, -0.0012045600000000 ] - [ -0.0018383100000000, 0.0008284100000000, 0.0002140500000000 ] - [ 0.0007277100000000, -0.0006131100000000, -0.0002872700000000 ] - [ -0.0014878900000000, -0.0097298600000000, -0.0058585200000000 ] - [ -0.0020816600000000, -0.0097421600000000, -0.0063764600000000 ] - [ -0.0014283600000000, -0.0096780200000000, -0.0061750800000000 ] - [ -0.0015052400000000, -0.0097652900000000, -0.0061227600000000 ] - [ -0.0018827000000000, 0.0097393300000000, -0.0060660600000000 ] - [ -0.0009395400000000, 0.0098009600000000, -0.0060449200000000 ] - [ -0.0017879300000000, 0.0098392900000000, -0.0063196400000000 ] - [ -0.0013919800000000, 0.0097404500000000, -0.0060943100000000 ] - [ 0.0014812400000000, 0.0097430900000000, 0.0061151800000000 ] - [ 0.0014503500000000, 0.0097392900000000, 0.0061878300000000 ] - [ 0.0011759000000000, 0.0093747700000000, 0.0063707300000000 ] - [ 0.0014971200000000, 0.0097493200000000, 0.0062513200000000 ] - [ 0.0136222400000000, 0.0200322300000000, 0.0001911000000000 ] - [ 0.0128674300000000, 0.0199310100000000, 0.0002251300000000 ] - [ 0.0128411600000000, 0.0200868400000000, 0.0001627500000000 ] - [ 0.0128488200000000, 0.0200572500000000, 0.0002209600000000 ] - [ -0.0128010300000000, 0.0199981400000000, -0.0003299100000000 ] - [ -0.0129301300000000, 0.0200534100000000, -0.0001665900000000 ] - [ -0.0128666400000000, 0.0207648900000000, -0.0000763000000000 ] - [ -0.0128561900000000, 0.0200322900000000, -0.0001821700000000 ] - [ -0.0128431600000000, -0.0201170600000000, -0.0002460000000000 ] - [ -0.0127984400000000, -0.0200360100000000, -0.0002068700000000 ] - [ -0.0134456600000000, -0.0201113100000000, -0.0003431200000000 ] - [ -0.0128828100000000, -0.0198647600000000, -0.0002062500000000 ] - [ 0.0202709800000000, -0.0208313400000000, -0.0134676200000000 ] - [ 0.0126866400000000, -0.0201387100000000, 0.0003263900000000 ] - [ 0.0129089800000000, -0.0199227000000000, 0.0001489200000000 ] - [ 0.0129003200000000, -0.0200762700000000, 0.0002513500000000 ] - [ 0.0048576600000000, 0.0093316100000000, -0.0023316500000000 ] - [ 0.0015120200000000, -0.0098494300000000, 0.0061784700000000 ] - [ 0.0014131000000000, -0.0094954700000000, 0.0060932000000000 ] - [ 0.0015046300000000, -0.0097304700000000, 0.0060763300000000 ] - [ -0.0043764900000000, 0.0225733000000000, -0.0149235200000000 ] - [ -0.0043157200000000, 0.0228823500000000, -0.0146809400000000 ] - [ -0.0046480700000000, 0.0233669100000000, -0.0143003400000000 ] - [ -0.0046330100000000, 0.0226629500000000, -0.0144479900000000 ] - [ -0.0038791500000000, -0.0251326800000000, -0.0152538300000000 ] - [ -0.0042533300000000, -0.0225745600000000, -0.0147122700000000 ] - [ -0.0035890800000000, -0.0226894800000000, -0.0138103000000000 ] - [ -0.0045986300000000, -0.0225940200000000, -0.0146756400000000 ] - [ 0.0047355600000000, -0.0227495100000000, 0.0139454100000000 ] - [ 0.0037752800000000, -0.0223864700000000, 0.0119886300000000 ] - [ 0.0043092300000000, -0.0226088600000000, 0.0146047300000000 ] - [ 0.0042767000000000, -0.0228554700000000, 0.0145326500000000 ] - [ 0.0042731600000000, 0.0223010400000000, 0.0145592800000000 ] - [ 0.0036395100000000, 0.0228341700000000, 0.0148313000000000 ] - [ 0.0044022300000000, 0.0228064000000000, 0.0149160200000000 ] - [ 0.0043582900000000, 0.0230501500000000, 0.0146368600000000 ]- atom: 21 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ 0.0044727800000000, -0.0322530800000000, 0.0185043800000000 ] - [ 0.0051261800000000, -0.0327467500000000, 0.0185542000000000 ] - [ 0.0062286500000000, -0.0364628100000000, 0.0216565300000000 ] - [ 0.0048433500000000, -0.0327215300000000, 0.0181507500000000 ] - [ -0.0130526400000000, 0.0528750000000000, 0.0072738000000000 ] - [ -0.0121097700000000, 0.0523694600000000, 0.0077914500000000 ] - [ -0.0123938800000000, 0.0509583300000000, 0.0071776500000000 ] - [ -0.0117205900000000, 0.0520197000000000, 0.0074595300000000 ] - [ -0.0050301500000000, -0.0337982900000000, -0.0184626400000000 ] - [ -0.0039356500000000, -0.0321240000000000, -0.0187887300000000 ] - [ -0.0049953600000000, -0.0329965700000000, -0.0187930000000000 ] - [ -0.0045159200000000, -0.0324773100000000, -0.0185451900000000 ] - [ 0.0004959100000000, 0.0315277500000000, -0.0232683700000000 ] - [ -0.0038756600000000, 0.0327123800000000, -0.0172437000000000 ] - [ -0.0047630500000000, 0.0323513900000000, -0.0185625900000000 ] - [ -0.0044714900000000, 0.0324518600000000, -0.0186193500000000 ] - [ 0.0047353800000000, 0.0327148900000000, 0.0183351300000000 ] - [ 0.0049452800000000, 0.0329781400000000, 0.0184278600000000 ] - [ 0.0043199100000000, 0.0324066200000000, 0.0185200900000000 ] - [ 0.0054577100000000, 0.0326732300000000, 0.0182361200000000 ] - [ -0.1381024700000000, 0.0156196600000000, 0.0134165100000000 ] - [ -0.0602594400000000, 0.0041399600000000, 0.0028395800000000 ] - [ -0.0594266000000000, 0.0051983200000000, 0.0034072900000000 ] - [ -0.0588454000000000, 0.0051690900000000, 0.0031706600000000 ] - [ 0.0593104900000000, 0.0052954500000000, -0.0030631300000000 ] - [ 0.0591625000000000, 0.0052854100000000, -0.0031555800000000 ] - [ 0.0592273500000000, 0.0053434800000000, -0.0030795100000000 ] - [ 0.0592940000000000, 0.0053277900000000, -0.0034863600000000 ] - [ 0.0594298100000000, -0.0049278400000000, -0.0034560100000000 ] - [ 0.0594615600000000, -0.0049330100000000, -0.0032439400000000 ] - [ 0.0678961300000000, -0.0117617800000000, -0.0041067700000000 ] - [ 0.0606025700000000, -0.0025945500000000, -0.0037786900000000 ] - [ -0.0594673300000000, -0.0056757400000000, 0.0044142900000000 ] - [ -0.0592817100000000, -0.0050829200000000, 0.0037185000000000 ] - [ -0.0590950500000000, -0.0052636200000000, 0.0034473200000000 ] - [ -0.0597448800000000, -0.0050414100000000, 0.0033999000000000 ] - [ -0.0121649000000000, -0.0519198500000000, 0.0075559800000000 ] - [ -0.0118227200000000, -0.0520278000000000, 0.0076558300000000 ] - [ -0.0121140700000000, -0.0531552500000000, 0.0081502300000000 ] - [ -0.0121105000000000, -0.0519911400000000, 0.0076139200000000 ] - [ 0.0244379800000000, -0.0521621800000000, -0.0016593300000000 ] - [ 0.0178309900000000, -0.0535332800000000, -0.0142112700000000 ] - [ 0.0119012200000000, -0.0517541300000000, -0.0079491900000000 ] - [ 0.0119177500000000, -0.0520685900000000, -0.0077094700000000 ] - [ 0.0122281600000000, 0.0520847900000000, -0.0076927500000000 ] - [ 0.0123382000000000, 0.0521386200000000, -0.0078508300000000 ] - [ 0.0121425000000000, 0.0522009700000000, -0.0077643800000000 ] - [ 0.0123730600000000, 0.0518920600000000, -0.0078575500000000 ] - [ -0.0002404100000000, 0.0006443200000000, 0.0004454500000000 ] - [ 0.0001305200000000, -0.0002949300000000, 0.0008326500000000 ] - [ 0.0001592700000000, 0.0003583300000000, -0.0002186700000000 ] - [ -0.0001247900000000, -0.0000559700000000, 0.0006363700000000 ] - [ 0.0003831800000000, -0.0000724400000000, 0.0000551800000000 ] - [ -0.0008371900000000, -0.0003326400000000, 0.0000758400000000 ] - [ 0.0210637800000000, -0.0069079900000000, -0.0001383500000000 ] - [ 0.0016644700000000, 0.0015361500000000, 0.0015121300000000 ] - [ -0.0015107600000000, -0.0098157900000000, -0.0061801500000000 ] - [ -0.0014989600000000, -0.0097045700000000, -0.0060785300000000 ] - [ -0.0015881200000000, -0.0096698500000000, -0.0065452500000000 ] - [ -0.0013675400000000, -0.0096447600000000, -0.0057900500000000 ] - [ -0.0017163700000000, 0.0101078300000000, -0.0063034900000000 ] - [ -0.0007044600000000, 0.0086705500000000, -0.0063970400000000 ] - [ -0.0010855900000000, 0.0097382200000000, -0.0061098800000000 ] - [ -0.0011458000000000, 0.0094757300000000, -0.0059138100000000 ] - [ 0.0025524800000000, 0.0099861500000000, 0.0041490100000000 ] - [ 0.0014564700000000, 0.0097981200000000, 0.0062773700000000 ] - [ 0.0014603100000000, 0.0097182400000000, 0.0061272000000000 ] - [ 0.0015587500000000, 0.0097574300000000, 0.0061958000000000 ] - [ 0.0129047500000000, 0.0197822700000000, 0.0000206200000000 ] - [ 0.0128153600000000, 0.0199792600000000, 0.0002741800000000 ] - [ 0.0128983600000000, 0.0202937800000000, 0.0000836500000000 ] - [ 0.0124704500000000, 0.0200334100000000, 0.0000445900000000 ] - [ -0.0126843100000000, 0.0200879800000000, 0.0002415300000000 ] - [ -0.0129259100000000, 0.0196498300000000, 0.0004208600000000 ] - [ -0.0128205000000000, 0.0198636400000000, -0.0002691600000000 ] - [ -0.0129754800000000, 0.0200609900000000, -0.0000960900000000 ] - [ -0.0129819100000000, -0.0198745500000000, -0.0002825600000000 ] - [ -0.0067265000000000, -0.0257887300000000, 0.0067675400000000 ] - [ -0.0128058400000000, -0.0200106700000000, -0.0002859800000000 ] - [ -0.0129173000000000, -0.0198746800000000, -0.0000398300000000 ] - [ 0.0128733100000000, -0.0198581300000000, 0.0000026800000000 ] - [ 0.0128097600000000, -0.0199236400000000, 0.0001449600000000 ] - [ 0.0128106200000000, -0.0200146100000000, -0.0000957000000000 ] - [ 0.0128611300000000, -0.0198485000000000, 0.0003965500000000 ] - [ 0.0046917900000000, -0.0049748600000000, 0.0051493900000000 ] - [ 0.0014382200000000, -0.0097125000000000, 0.0061254100000000 ] - [ 0.0012943700000000, -0.0098407500000000, 0.0060134400000000 ] - [ 0.0013779100000000, -0.0097625000000000, 0.0061946400000000 ] - [ 0.0092579400000000, 0.0242173800000000, -0.0275689100000000 ] - [ -0.0067646300000000, 0.0235039500000000, -0.0163817300000000 ] - [ -0.0043334300000000, 0.0228709600000000, -0.0143497000000000 ] - [ -0.0044214400000000, 0.0225075000000000, -0.0142264900000000 ] - [ -0.0048863300000000, -0.0221825300000000, -0.0153798300000000 ] - [ -0.0042230100000000, -0.0225433800000000, -0.0148471500000000 ] - [ -0.0044560000000000, -0.0227647900000000, -0.0143033300000000 ] - [ -0.0045846400000000, -0.0229094600000000, -0.0147195100000000 ] - [ 0.0044198600000000, -0.0227360900000000, 0.0146771800000000 ] - [ 0.0045265700000000, -0.0226335300000000, 0.0139610100000000 ] - [ 0.0033176500000000, -0.0224875900000000, 0.0165710100000000 ] - [ 0.0049015700000000, -0.0192790900000000, 0.0153078700000000 ] - [ 0.0041506800000000, 0.0222308000000000, 0.0141736100000000 ] - [ 0.0042989300000000, 0.0233485000000000, 0.0144215200000000 ] - [ 0.0044242300000000, 0.0239137700000000, 0.0142105300000000 ] - [ 0.0044743600000000, 0.0231235200000000, 0.0144822500000000 ]- atom: 21 displacement: [ -0.0099999991765713, 0.0000000000000000, 0.0000040581489793 ] forces: - [ 0.0050151700000000, -0.0327768700000000, 0.0183746900000000 ] - [ 0.0043821000000000, -0.0322791400000000, 0.0182654200000000 ] - [ 0.0032732600000000, -0.0285501700000000, 0.0151616200000000 ] - [ 0.0046687300000000, -0.0322468100000000, 0.0186030000000000 ] - [ -0.0109738500000000, 0.0515190800000000, 0.0082575800000000 ] - [ -0.0118829000000000, 0.0520984500000000, 0.0077469900000000 ] - [ -0.0116567700000000, 0.0534622200000000, 0.0083246400000000 ] - [ -0.0121916300000000, 0.0525817700000000, 0.0081356500000000 ] - [ -0.0044847000000000, -0.0312029800000000, -0.0183740800000000 ] - [ -0.0055828000000000, -0.0329072700000000, -0.0179916300000000 ] - [ -0.0045618800000000, -0.0319807700000000, -0.0178807900000000 ] - [ -0.0049390600000000, -0.0325713100000000, -0.0184109600000000 ] - [ -0.0100751400000000, 0.0335536700000000, -0.0135228900000000 ] - [ -0.0056067300000000, 0.0323159500000000, -0.0194758700000000 ] - [ -0.0047356100000000, 0.0326989400000000, -0.0182940600000000 ] - [ -0.0050277600000000, 0.0325713800000000, -0.0182064800000000 ] - [ 0.0047838000000000, 0.0323165500000000, 0.0185113900000000 ] - [ 0.0045629200000000, 0.0320375500000000, 0.0183888600000000 ] - [ 0.0052380200000000, 0.0325562400000000, 0.0181719300000000 ] - [ 0.0040131900000000, 0.0323966700000000, 0.0187262200000000 ] - [ 0.0204693900000000, -0.0061248300000000, -0.0064443400000000 ] - [ -0.0583252400000000, 0.0063184600000000, 0.0038451400000000 ] - [ -0.0593153300000000, 0.0053180900000000, 0.0032457300000000 ] - [ -0.0598392900000000, 0.0053206600000000, 0.0034915700000000 ] - [ 0.0593840200000000, 0.0051981700000000, -0.0035875400000000 ] - [ 0.0594809200000000, 0.0051692200000000, -0.0035080300000000 ] - [ 0.0593515900000000, 0.0050613500000000, -0.0035903800000000 ] - [ 0.0595121800000000, 0.0052233900000000, -0.0031810500000000 ] - [ 0.0593177800000000, -0.0055905000000000, -0.0032098300000000 ] - [ 0.0592053100000000, -0.0055531800000000, -0.0034150600000000 ] - [ 0.0507048100000000, 0.0013171500000000, -0.0025604700000000 ] - [ 0.0580337800000000, -0.0078111100000000, -0.0028779400000000 ] - [ -0.0592369200000000, -0.0048289000000000, 0.0022238600000000 ] - [ -0.0593620500000000, -0.0053692800000000, 0.0029400400000000 ] - [ -0.0594778700000000, -0.0051442000000000, 0.0032033800000000 ] - [ -0.0590550100000000, -0.0055233700000000, 0.0032593200000000 ] - [ -0.0118726600000000, -0.0525104000000000, 0.0079544900000000 ] - [ -0.0121481700000000, -0.0524926700000000, 0.0078975400000000 ] - [ -0.0117993000000000, -0.0514474900000000, 0.0074532200000000 ] - [ -0.0120101200000000, -0.0522863500000000, 0.0078293500000000 ] - [ -0.0006171100000000, -0.0522983700000000, -0.0139608500000000 ] - [ 0.0062973800000000, -0.0510369000000000, -0.0014367600000000 ] - [ 0.0121314100000000, -0.0526736400000000, -0.0075549800000000 ] - [ 0.0120764800000000, -0.0524014800000000, -0.0078260600000000 ] - [ 0.0117923400000000, 0.0523450400000000, -0.0078215100000000 ] - [ 0.0116417200000000, 0.0523721000000000, -0.0077138300000000 ] - [ 0.0117713500000000, 0.0524237600000000, -0.0078315800000000 ] - [ 0.0117337300000000, 0.0523930400000000, -0.0075780700000000 ] - [ 0.0002465400000000, -0.0006693800000000, -0.0004538700000000 ] - [ -0.0001178500000000, 0.0002992300000000, -0.0008516700000000 ] - [ -0.0001460600000000, -0.0003547400000000, 0.0002138700000000 ] - [ 0.0001135500000000, 0.0000534300000000, -0.0006441300000000 ] - [ -0.0003664000000000, 0.0000804800000000, -0.0000447900000000 ] - [ 0.0008351700000000, 0.0003295600000000, -0.0000791900000000 ] - [ -0.0223808100000000, 0.0078466800000000, 0.0002345600000000 ] - [ -0.0017240400000000, -0.0016206900000000, -0.0015546900000000 ] - [ -0.0013744900000000, -0.0096571500000000, -0.0060805500000000 ] - [ -0.0013834700000000, -0.0097855500000000, -0.0061703600000000 ] - [ -0.0013023000000000, -0.0098128800000000, -0.0057047600000000 ] - [ -0.0015042200000000, -0.0098089000000000, -0.0064549600000000 ] - [ -0.0011519100000000, 0.0093697100000000, -0.0059344600000000 ] - [ -0.0021748800000000, 0.0108115700000000, -0.0058626500000000 ] - [ -0.0017975000000000, 0.0097365500000000, -0.0061456800000000 ] - [ -0.0017323900000000, 0.0100046000000000, -0.0063394000000000 ] - [ 0.0003259700000000, 0.0094849400000000, 0.0081203700000000 ] - [ 0.0014256100000000, 0.0096887600000000, 0.0059750200000000 ] - [ 0.0014316700000000, 0.0097681000000000, 0.0061274600000000 ] - [ 0.0013116400000000, 0.0096961100000000, 0.0060462900000000 ] - [ 0.0128363300000000, 0.0202862300000000, 0.0004199800000000 ] - [ 0.0129305000000000, 0.0200741000000000, 0.0001855100000000 ] - [ 0.0128421800000000, 0.0197524700000000, 0.0003800300000000 ] - [ 0.0132830500000000, 0.0200194400000000, 0.0003804600000000 ] - [ -0.0130684800000000, 0.0199766500000000, -0.0006859200000000 ] - [ -0.0128155000000000, 0.0204128700000000, -0.0008655800000000 ] - [ -0.0129335600000000, 0.0201903100000000, -0.0001708300000000 ] - [ -0.0127704000000000, 0.0200006300000000, -0.0003566200000000 ] - [ -0.0127561000000000, -0.0201788600000000, -0.0001673400000000 ] - [ -0.0188526400000000, -0.0144623000000000, -0.0069480700000000 ] - [ -0.0129340500000000, -0.0200324700000000, -0.0001786500000000 ] - [ -0.0128348600000000, -0.0201898600000000, -0.0003945000000000 ] - [ 0.0128765600000000, -0.0202017400000000, 0.0004428800000000 ] - [ 0.0129440800000000, -0.0201393200000000, 0.0002972600000000 ] - [ 0.0129473500000000, -0.0200478600000000, 0.0005304000000000 ] - [ 0.0128851400000000, -0.0202163000000000, 0.0000679500000000 ] - [ -0.0018209700000000, -0.0143729500000000, 0.0070702000000000 ] - [ 0.0014455000000000, -0.0097743700000000, 0.0061329000000000 ] - [ 0.0015916400000000, -0.0096476800000000, 0.0062392900000000 ] - [ 0.0015051100000000, -0.0097190400000000, 0.0060523500000000 ] - [ -0.0178082600000000, 0.0214735900000000, -0.0021086500000000 ] - [ -0.0019986500000000, 0.0221477100000000, -0.0127796500000000 ] - [ -0.0044088400000000, 0.0227678000000000, -0.0147857700000000 ] - [ -0.0043371000000000, 0.0231222700000000, -0.0149149900000000 ] - [ -0.0038497200000000, -0.0234844100000000, -0.0137730900000000 ] - [ -0.0045118700000000, -0.0230954000000000, -0.0142936300000000 ] - [ -0.0042765400000000, -0.0228776100000000, -0.0148336700000000 ] - [ -0.0041889300000000, -0.0227285900000000, -0.0144207100000000 ] - [ 0.0043177700000000, -0.0229055700000000, 0.0144659100000000 ] - [ 0.0042260800000000, -0.0230064500000000, 0.0151629800000000 ] - [ 0.0054375100000000, -0.0231592500000000, 0.0125455200000000 ] - [ 0.0038506500000000, -0.0263700000000000, 0.0138508500000000 ] - [ 0.0046040200000000, 0.0234059100000000, 0.0149729100000000 ] - [ 0.0044595900000000, 0.0223033000000000, 0.0147238700000000 ] - [ 0.0043010900000000, 0.0217418900000000, 0.0149430200000000 ] - [ 0.0042849900000000, 0.0225135500000000, 0.0146603400000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0045614100000000, -0.0325836900000000, 0.0181512400000000 ] - [ 0.0047352000000000, -0.0327321300000000, 0.0185493700000000 ] - [ 0.0013576600000000, -0.0269457100000000, 0.0125949100000000 ] - [ 0.0050287900000000, -0.0332411700000000, 0.0186373800000000 ] - [ -0.0125449800000000, 0.0496938700000000, 0.0097614100000000 ] - [ -0.0122139200000000, 0.0521327800000000, 0.0076250200000000 ] - [ -0.0156309600000000, 0.0593306000000000, 0.0102040400000000 ] - [ -0.0122886900000000, 0.0526213100000000, 0.0084496600000000 ] - [ -0.0080448000000000, -0.0318607500000000, -0.0129745000000000 ] - [ -0.0049362800000000, -0.0321896100000000, -0.0183688600000000 ] - [ -0.0051430300000000, -0.0326289800000000, -0.0181988900000000 ] - [ -0.0046545700000000, -0.0324951100000000, -0.0184911300000000 ] - [ -0.0054434700000000, 0.0312896800000000, -0.0172843700000000 ] - [ -0.0050723200000000, 0.0331898200000000, -0.0180812400000000 ] - [ -0.0052013300000000, 0.0325294400000000, -0.0181298500000000 ] - [ -0.0049003500000000, 0.0326713900000000, -0.0182908200000000 ] - [ 0.0046207900000000, 0.0323331700000000, 0.0182721000000000 ] - [ 0.0043401300000000, 0.0322694900000000, 0.0188667400000000 ] - [ 0.0046099800000000, 0.0322753300000000, 0.0182439300000000 ] - [ 0.0051874800000000, 0.0338226200000000, 0.0182890400000000 ] - [ -0.0479989400000000, -0.0778960000000000, 0.0226574600000000 ] - [ -0.0604333100000000, 0.0056058800000000, 0.0031577700000000 ] - [ -0.0594346500000000, 0.0053739500000000, 0.0035060300000000 ] - [ -0.0594655200000000, 0.0054837000000000, 0.0034135300000000 ] - [ 0.0592049700000000, 0.0051253300000000, -0.0034420400000000 ] - [ 0.0593079600000000, 0.0052826700000000, -0.0033692500000000 ] - [ 0.0592637900000000, 0.0051083100000000, -0.0031297500000000 ] - [ 0.0592931000000000, 0.0053077000000000, -0.0031955400000000 ] - [ 0.0597134200000000, -0.0051045900000000, -0.0031674000000000 ] - [ 0.0597081700000000, -0.0053470500000000, -0.0033973100000000 ] - [ 0.0528289900000000, -0.0025667100000000, -0.0016053900000000 ] - [ 0.0619706400000000, -0.0028022100000000, -0.0038243200000000 ] - [ -0.0589333300000000, -0.0049756400000000, 0.0031643500000000 ] - [ -0.0594677500000000, -0.0051703200000000, 0.0030652600000000 ] - [ -0.0592346400000000, -0.0052130900000000, 0.0033075300000000 ] - [ -0.0596242700000000, -0.0050793400000000, 0.0034373400000000 ] - [ -0.0119130000000000, -0.0522790000000000, 0.0077909500000000 ] - [ -0.0118876300000000, -0.0528615500000000, 0.0081583800000000 ] - [ -0.0119840400000000, -0.0514531200000000, 0.0076382500000000 ] - [ -0.0119019700000000, -0.0521304700000000, 0.0078129700000000 ] - [ 0.0160175500000000, -0.0547096800000000, -0.0052838000000000 ] - [ 0.0078811600000000, -0.0525918000000000, -0.0051955400000000 ] - [ 0.0119417700000000, -0.0527149200000000, -0.0076539600000000 ] - [ 0.0119794100000000, -0.0523412900000000, -0.0076998400000000 ] - [ 0.0119029000000000, 0.0520602600000000, -0.0078685800000000 ] - [ 0.0116302600000000, 0.0519859400000000, -0.0087051800000000 ] - [ 0.0119437500000000, 0.0524449300000000, -0.0078354700000000 ] - [ 0.0116027100000000, 0.0528057500000000, -0.0078455900000000 ] - [ 0.0012196000000000, 0.0003416900000000, -0.0000502700000000 ] - [ 0.0005657400000000, 0.0005878600000000, -0.0015816000000000 ] - [ 0.0006192400000000, 0.0004579700000000, -0.0000862300000000 ] - [ 0.0000636600000000, -0.0003418300000000, 0.0003235400000000 ] - [ 0.0006004000000000, 0.0009505000000000, 0.0000991200000000 ] - [ 0.0000237500000000, 0.0000152800000000, -0.0002381600000000 ] - [ -0.0060538300000000, 0.0163175300000000, -0.0059763300000000 ] - [ 0.0009631900000000, 0.0003118800000000, 0.0002122100000000 ] - [ -0.0014022000000000, -0.0097545100000000, -0.0062040700000000 ] - [ -0.0013163700000000, -0.0097109100000000, -0.0060737100000000 ] - [ -0.0014905200000000, -0.0096507600000000, -0.0060959200000000 ] - [ -0.0014375200000000, -0.0096106000000000, -0.0061216700000000 ] - [ -0.0007318100000000, 0.0101351900000000, -0.0061997400000000 ] - [ -0.0028178700000000, 0.0104868500000000, -0.0056682900000000 ] - [ -0.0014086200000000, 0.0097153100000000, -0.0062925300000000 ] - [ -0.0013258000000000, 0.0094466600000000, -0.0060778600000000 ] - [ 0.0014706600000000, 0.0097788100000000, 0.0058917700000000 ] - [ 0.0014767700000000, 0.0098060100000000, 0.0061450600000000 ] - [ 0.0013951500000000, 0.0097227800000000, 0.0061409000000000 ] - [ 0.0013468300000000, 0.0096537200000000, 0.0061458200000000 ] - [ 0.0127195000000000, 0.0207836200000000, 0.0006630000000000 ] - [ 0.0129415800000000, 0.0199569300000000, 0.0002767500000000 ] - [ 0.0131238200000000, 0.0203676100000000, -0.0001182400000000 ] - [ 0.0130195600000000, 0.0200042600000000, 0.0004261200000000 ] - [ -0.0130669200000000, 0.0201873200000000, -0.0003421400000000 ] - [ -0.0125007300000000, 0.0201778100000000, -0.0007214200000000 ] - [ -0.0128520000000000, 0.0200768400000000, -0.0003573600000000 ] - [ -0.0128775300000000, 0.0200024800000000, -0.0002434300000000 ] - [ -0.0128223600000000, -0.0199773500000000, -0.0001154100000000 ] - [ -0.0175353800000000, -0.0212020000000000, -0.0044223600000000 ] - [ -0.0127715000000000, -0.0200781100000000, -0.0001111700000000 ] - [ -0.0129241400000000, -0.0200471300000000, -0.0002300300000000 ] - [ 0.0131455100000000, -0.0199507400000000, 0.0000358600000000 ] - [ 0.0130190400000000, -0.0201435200000000, 0.0002650600000000 ] - [ 0.0130283600000000, -0.0199825300000000, 0.0001639800000000 ] - [ 0.0129700400000000, -0.0198234900000000, 0.0002418400000000 ] - [ 0.0110186900000000, 0.0354423100000000, 0.0018600900000000 ] - [ 0.0015065700000000, -0.0099025300000000, 0.0061834600000000 ] - [ 0.0015174500000000, -0.0096560000000000, 0.0062385400000000 ] - [ 0.0012873600000000, -0.0097036800000000, 0.0061561300000000 ] - [ -0.0009520600000000, 0.0294146700000000, -0.0244110200000000 ] - [ -0.0050722300000000, 0.0233900500000000, -0.0154304800000000 ] - [ -0.0042497600000000, 0.0229035400000000, -0.0146178900000000 ] - [ -0.0043527200000000, 0.0228761600000000, -0.0146895800000000 ] - [ -0.0028924500000000, -0.0227954300000000, -0.0169722000000000 ] - [ -0.0042624200000000, -0.0226048500000000, -0.0146295600000000 ] - [ -0.0042108300000000, -0.0229383400000000, -0.0145969300000000 ] - [ -0.0044316700000000, -0.0230478800000000, -0.0148002800000000 ] - [ 0.0043198000000000, -0.0229750100000000, 0.0149074300000000 ] - [ 0.0036569100000000, -0.0226984600000000, 0.0140222700000000 ] - [ 0.0046157200000000, -0.0222963100000000, 0.0137929800000000 ] - [ 0.0049594600000000, -0.0249668400000000, 0.0138202700000000 ] - [ 0.0041685400000000, 0.0227399200000000, 0.0147782200000000 ] - [ 0.0042811700000000, 0.0226385500000000, 0.0143906800000000 ] - [ 0.0043596900000000, 0.0213483500000000, 0.0143796800000000 ] - [ 0.0040772400000000, 0.0229904000000000, 0.0141990700000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0049380200000000, -0.0324525100000000, 0.0187008400000000 ] - [ 0.0047593600000000, -0.0323136100000000, 0.0183106500000000 ] - [ 0.0080515500000000, -0.0380553100000000, 0.0242232300000000 ] - [ 0.0044837100000000, -0.0317656800000000, 0.0181544400000000 ] - [ -0.0114915800000000, 0.0546603800000000, 0.0057684100000000 ] - [ -0.0118386500000000, 0.0522606500000000, 0.0078738200000000 ] - [ -0.0085126400000000, 0.0452423700000000, 0.0053665000000000 ] - [ -0.0116819700000000, 0.0519208000000000, 0.0071187100000000 ] - [ -0.0014580000000000, -0.0332031200000000, -0.0239358100000000 ] - [ -0.0045825200000000, -0.0328103500000000, -0.0184158200000000 ] - [ -0.0043887700000000, -0.0323780300000000, -0.0185608400000000 ] - [ -0.0048492300000000, -0.0325105300000000, -0.0183399100000000 ] - [ -0.0040297200000000, 0.0337427300000000, -0.0196252100000000 ] - [ -0.0044506200000000, 0.0318136800000000, -0.0187035700000000 ] - [ -0.0042975200000000, 0.0324998800000000, -0.0187173900000000 ] - [ -0.0045900100000000, 0.0323602600000000, -0.0185687400000000 ] - [ 0.0048757100000000, 0.0326878400000000, 0.0185465100000000 ] - [ 0.0051936000000000, 0.0326941600000000, 0.0179299000000000 ] - [ 0.0049092200000000, 0.0327240100000000, 0.0185324000000000 ] - [ 0.0043315900000000, 0.0312303400000000, 0.0185634900000000 ] - [ -0.0697392400000000, 0.0903232000000000, -0.0160786300000000 ] - [ -0.0582297800000000, 0.0048613400000000, 0.0034857300000000 ] - [ -0.0592607100000000, 0.0051217300000000, 0.0031464100000000 ] - [ -0.0592669300000000, 0.0050251500000000, 0.0032378800000000 ] - [ 0.0595065000000000, 0.0053587500000000, -0.0032125800000000 ] - [ 0.0593416000000000, 0.0051706100000000, -0.0032874000000000 ] - [ 0.0593594700000000, 0.0053438300000000, -0.0035223200000000 ] - [ 0.0594048700000000, 0.0051923800000000, -0.0034592000000000 ] - [ 0.0589869200000000, -0.0053942000000000, -0.0034864600000000 ] - [ 0.0590375500000000, -0.0051613000000000, -0.0032578000000000 ] - [ 0.0659179200000000, -0.0079475900000000, -0.0050398100000000 ] - [ 0.0567340000000000, -0.0076329000000000, -0.0028280900000000 ] - [ -0.0597672100000000, -0.0055223900000000, 0.0034921900000000 ] - [ -0.0591819900000000, -0.0052844000000000, 0.0035915500000000 ] - [ -0.0593864600000000, -0.0052262900000000, 0.0033443400000000 ] - [ -0.0590709600000000, -0.0054078000000000, 0.0032260700000000 ] - [ -0.0121225800000000, -0.0521533700000000, 0.0077312100000000 ] - [ -0.0120836900000000, -0.0516700600000000, 0.0074008100000000 ] - [ -0.0119705900000000, -0.0530996000000000, 0.0079399900000000 ] - [ -0.0121000200000000, -0.0523039000000000, 0.0077166100000000 ] - [ 0.0080643000000000, -0.0496913200000000, -0.0102171500000000 ] - [ 0.0160807400000000, -0.0519111400000000, -0.0103934300000000 ] - [ 0.0120659400000000, -0.0517369500000000, -0.0078752500000000 ] - [ 0.0120667700000000, -0.0520583500000000, -0.0077973000000000 ] - [ 0.0121240200000000, 0.0523752800000000, -0.0076563700000000 ] - [ 0.0123399100000000, 0.0525265800000000, -0.0068368200000000 ] - [ 0.0120264300000000, 0.0521077000000000, -0.0077394900000000 ] - [ 0.0124023000000000, 0.0516482700000000, -0.0076832300000000 ] - [ -0.0012275100000000, -0.0003277900000000, 0.0000526300000000 ] - [ -0.0005531800000000, -0.0005697100000000, 0.0015625100000000 ] - [ -0.0006102600000000, -0.0004505100000000, 0.0000938300000000 ] - [ -0.0000803100000000, 0.0003224100000000, -0.0003367300000000 ] - [ -0.0005933000000000, -0.0009549200000000, -0.0000856500000000 ] - [ -0.0000346800000000, -0.0000108600000000, 0.0002333800000000 ] - [ 0.0055182900000000, -0.0160275300000000, 0.0059049300000000 ] - [ -0.0009218500000000, -0.0002889300000000, -0.0002104000000000 ] - [ -0.0014865100000000, -0.0097119100000000, -0.0060502000000000 ] - [ -0.0015704100000000, -0.0097838600000000, -0.0061814400000000 ] - [ -0.0013913000000000, -0.0098375500000000, -0.0061525100000000 ] - [ -0.0014541600000000, -0.0098506800000000, -0.0061271500000000 ] - [ -0.0021684700000000, 0.0093373200000000, -0.0060443400000000 ] - [ -0.0000731200000000, 0.0089629100000000, -0.0065713700000000 ] - [ -0.0014742900000000, 0.0097647700000000, -0.0059602900000000 ] - [ -0.0015611500000000, 0.0100545200000000, -0.0061783700000000 ] - [ 0.0013990800000000, 0.0096820800000000, 0.0063778300000000 ] - [ 0.0014141400000000, 0.0096878900000000, 0.0061174200000000 ] - [ 0.0014923100000000, 0.0097636000000000, 0.0061167500000000 ] - [ 0.0015413400000000, 0.0098087000000000, 0.0061050400000000 ] - [ 0.0130360200000000, 0.0192559400000000, -0.0002276200000000 ] - [ 0.0127961500000000, 0.0200893000000000, 0.0001889000000000 ] - [ 0.0126075400000000, 0.0197195000000000, 0.0005688300000000 ] - [ 0.0127229300000000, 0.0200648500000000, 0.0000146600000000 ] - [ -0.0126790100000000, 0.0198779200000000, -0.0000993900000000 ] - [ -0.0132565100000000, 0.0198852600000000, 0.0002772100000000 ] - [ -0.0128986200000000, 0.0199825300000000, -0.0000899300000000 ] - [ -0.0128687500000000, 0.0200607800000000, -0.0001924300000000 ] - [ -0.0129127800000000, -0.0200823500000000, -0.0003310100000000 ] - [ -0.0081703000000000, -0.0188364100000000, 0.0039795800000000 ] - [ -0.0129700800000000, -0.0199754200000000, -0.0003442200000000 ] - [ -0.0128171500000000, -0.0200019300000000, -0.0002206600000000 ] - [ 0.0125975200000000, -0.0201111800000000, 0.0004117000000000 ] - [ 0.0127299300000000, -0.0199196400000000, 0.0001681100000000 ] - [ 0.0127265400000000, -0.0200861600000000, 0.0002773600000000 ] - [ 0.0127730000000000, -0.0202332200000000, 0.0002169900000000 ] - [ -0.0085100400000000, -0.0572092600000000, 0.0106160800000000 ] - [ 0.0013827600000000, -0.0096011600000000, 0.0060780100000000 ] - [ 0.0013661300000000, -0.0098228400000000, 0.0060099500000000 ] - [ 0.0015954700000000, -0.0097553800000000, 0.0060860900000000 ] - [ -0.0078160500000000, 0.0161325900000000, -0.0047614200000000 ] - [ -0.0036890000000000, 0.0222655400000000, -0.0137301100000000 ] - [ -0.0044921100000000, 0.0227410500000000, -0.0145136800000000 ] - [ -0.0043997500000000, 0.0227604300000000, -0.0144414800000000 ] - [ -0.0058519400000000, -0.0228297900000000, -0.0121783600000000 ] - [ -0.0044809000000000, -0.0230394600000000, -0.0145104300000000 ] - [ -0.0045333300000000, -0.0227039900000000, -0.0145464400000000 ] - [ -0.0043286000000000, -0.0225823600000000, -0.0143413300000000 ] - [ 0.0044252900000000, -0.0226683500000000, 0.0142268800000000 ] - [ 0.0050924300000000, -0.0229398200000000, 0.0151163500000000 ] - [ 0.0041370500000000, -0.0233301300000000, 0.0153577800000000 ] - [ 0.0037704500000000, -0.0207222900000000, 0.0152941400000000 ] - [ 0.0045870900000000, 0.0229015100000000, 0.0143591300000000 ] - [ 0.0044590600000000, 0.0230022700000000, 0.0147492800000000 ] - [ 0.0043758200000000, 0.0242903300000000, 0.0147535700000000 ] - [ 0.0046784500000000, 0.0226502400000000, 0.0149489700000000 ]- atom: 21 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0047629400000000, -0.0327258600000000, 0.0186154400000000 ] - [ 0.0048591900000000, -0.0325551600000000, 0.0181558800000000 ] - [ 0.0068327300000000, -0.0363595200000000, 0.0207018500000000 ] - [ 0.0046703800000000, -0.0323317500000000, 0.0185957500000000 ] - [ -0.0113601500000000, 0.0510109100000000, 0.0070896000000000 ] - [ -0.0119052600000000, 0.0522057300000000, 0.0077687200000000 ] - [ -0.0129015100000000, 0.0550581200000000, 0.0077487400000000 ] - [ -0.0124231400000000, 0.0520083300000000, 0.0076024300000000 ] - [ -0.0064145900000000, -0.0306427200000000, -0.0138778000000000 ] - [ -0.0049039500000000, -0.0329142500000000, -0.0183481700000000 ] - [ -0.0047828300000000, -0.0321424500000000, -0.0181967500000000 ] - [ -0.0051188000000000, -0.0325782500000000, -0.0181504500000000 ] - [ -0.0132886800000000, 0.0346401000000000, -0.0125675500000000 ] - [ -0.0051430700000000, 0.0324721900000000, -0.0181738100000000 ] - [ -0.0047355500000000, 0.0326404500000000, -0.0184273000000000 ] - [ -0.0049354600000000, 0.0324788600000000, -0.0182561000000000 ] - [ 0.0044895100000000, 0.0324652900000000, 0.0188019100000000 ] - [ 0.0051587800000000, 0.0323409200000000, 0.0184542100000000 ] - [ 0.0052125400000000, 0.0327254200000000, 0.0180493700000000 ] - [ 0.0050281600000000, 0.0335257400000000, 0.0180587000000000 ] - [ -0.0106677800000000, 0.0159975500000000, -0.0691257200000000 ] - [ -0.0592849800000000, 0.0056659200000000, 0.0035169800000000 ] - [ -0.0592741100000000, 0.0054455600000000, 0.0032741100000000 ] - [ -0.0597392400000000, 0.0053589300000000, 0.0032945100000000 ] - [ 0.0595573700000000, 0.0050314700000000, -0.0037392000000000 ] - [ 0.0593078300000000, 0.0051115800000000, -0.0033821800000000 ] - [ 0.0595925300000000, 0.0052619100000000, -0.0037308500000000 ] - [ 0.0595644000000000, 0.0052595100000000, -0.0032178700000000 ] - [ 0.0592483800000000, -0.0052963600000000, -0.0032489100000000 ] - [ 0.0593496300000000, -0.0054626000000000, -0.0035919800000000 ] - [ 0.0542814200000000, -0.0004290200000000, -0.0051476900000000 ] - [ 0.0583065400000000, -0.0070047300000000, -0.0032963700000000 ] - [ -0.0583268500000000, -0.0048757300000000, 0.0017971300000000 ] - [ -0.0590409000000000, -0.0050967100000000, 0.0032405400000000 ] - [ -0.0593253400000000, -0.0051915400000000, 0.0031070600000000 ] - [ -0.0591203000000000, -0.0054711600000000, 0.0037145000000000 ] - [ -0.0118188700000000, -0.0526219100000000, 0.0079440000000000 ] - [ -0.0119322000000000, -0.0525766900000000, 0.0077713200000000 ] - [ -0.0120121400000000, -0.0518278300000000, 0.0075902300000000 ] - [ -0.0116628100000000, -0.0526742500000000, 0.0076795400000000 ] - [ 0.0100303700000000, -0.0518994300000000, -0.0102229000000000 ] - [ 0.0090594500000000, -0.0514484600000000, -0.0055077500000000 ] - [ 0.0121099400000000, -0.0522231300000000, -0.0076934400000000 ] - [ 0.0120212600000000, -0.0524498400000000, -0.0077342500000000 ] - [ 0.0115356000000000, 0.0526098600000000, -0.0077926700000000 ] - [ 0.0112246200000000, 0.0527151800000000, -0.0050124500000000 ] - [ 0.0119987800000000, 0.0527221700000000, -0.0077615400000000 ] - [ 0.0118551300000000, 0.0523738500000000, -0.0075379500000000 ] - [ 0.0002644600000000, -0.0003675800000000, -0.0013831000000000 ] - [ -0.0005680000000000, 0.0005197000000000, 0.0001059000000000 ] - [ -0.0005061600000000, -0.0010600300000000, 0.0005639900000000 ] - [ 0.0000082000000000, 0.0005000400000000, -0.0002211200000000 ] - [ -0.0000058000000000, -0.0006859400000000, -0.0000435900000000 ] - [ 0.0002773200000000, 0.0002436600000000, 0.0000679900000000 ] - [ -0.0125465700000000, 0.0005205100000000, 0.0151431700000000 ] - [ 0.0005600900000000, -0.0001005300000000, -0.0005498500000000 ] - [ -0.0013722300000000, -0.0096542400000000, -0.0061405200000000 ] - [ -0.0014113000000000, -0.0097177300000000, -0.0061288000000000 ] - [ -0.0012361400000000, -0.0098942000000000, -0.0057046900000000 ] - [ -0.0014879000000000, -0.0100354300000000, -0.0065494800000000 ] - [ -0.0010589500000000, 0.0094652700000000, -0.0061683800000000 ] - [ -0.0014481700000000, 0.0100499200000000, -0.0063123600000000 ] - [ -0.0019522000000000, 0.0098257800000000, -0.0062340100000000 ] - [ -0.0016516700000000, 0.0098472000000000, -0.0060946600000000 ] - [ -0.0001370700000000, 0.0092409700000000, 0.0090469100000000 ] - [ 0.0013734900000000, 0.0097067900000000, 0.0060830600000000 ] - [ 0.0013940500000000, 0.0097731000000000, 0.0061048100000000 ] - [ 0.0013707800000000, 0.0097278300000000, 0.0061460800000000 ] - [ 0.0127977800000000, 0.0202363300000000, 0.0003693000000000 ] - [ 0.0128872600000000, 0.0201132000000000, 0.0003070400000000 ] - [ 0.0127759700000000, 0.0195995600000000, 0.0005651500000000 ] - [ 0.0132087500000000, 0.0200689100000000, 0.0005923700000000 ] - [ -0.0125240800000000, 0.0200733500000000, 0.0004736200000000 ] - [ -0.0129997700000000, 0.0205568500000000, -0.0002917800000000 ] - [ -0.0129531800000000, 0.0200279000000000, -0.0001729700000000 ] - [ -0.0128399500000000, 0.0199967700000000, -0.0002851500000000 ] - [ -0.0128223900000000, -0.0201493000000000, -0.0001137400000000 ] - [ -0.0085161400000000, -0.0219605900000000, 0.0044430000000000 ] - [ -0.0129289200000000, -0.0200600900000000, -0.0001753500000000 ] - [ -0.0128095400000000, -0.0201443200000000, -0.0001960500000000 ] - [ 0.0128386300000000, -0.0202265700000000, 0.0003312400000000 ] - [ 0.0129583700000000, -0.0200637600000000, 0.0002778200000000 ] - [ 0.0129508400000000, -0.0201772900000000, 0.0006140400000000 ] - [ 0.0130896000000000, -0.0197871800000000, 0.0002646100000000 ] - [ -0.0020462300000000, -0.0157953200000000, 0.0083534200000000 ] - [ 0.0013429900000000, -0.0097373400000000, 0.0061444400000000 ] - [ 0.0015923900000000, -0.0097992000000000, 0.0063413300000000 ] - [ 0.0014533400000000, -0.0097282600000000, 0.0061092100000000 ] - [ -0.0232350800000000, 0.0173823300000000, 0.0179258000000000 ] - [ -0.0034142500000000, 0.0229522200000000, -0.0144204900000000 ] - [ -0.0043749000000000, 0.0228568400000000, -0.0145548600000000 ] - [ -0.0045134700000000, 0.0229492700000000, -0.0146554100000000 ] - [ -0.0052322400000000, -0.0241380500000000, -0.0125004200000000 ] - [ -0.0044939400000000, -0.0230558000000000, -0.0146383000000000 ] - [ -0.0043517800000000, -0.0229021500000000, -0.0146390100000000 ] - [ -0.0045062000000000, -0.0229960900000000, -0.0146878700000000 ] - [ 0.0042699100000000, -0.0229136700000000, 0.0146088500000000 ] - [ 0.0040223800000000, -0.0232398800000000, 0.0149151200000000 ] - [ 0.0054699400000000, -0.0234067600000000, 0.0135401000000000 ] - [ 0.0048810900000000, -0.0242997000000000, 0.0151143100000000 ] - [ 0.0046679200000000, 0.0232095300000000, 0.0151043000000000 ] - [ 0.0043829200000000, 0.0225767700000000, 0.0147565900000000 ] - [ 0.0044950300000000, 0.0231525800000000, 0.0147660200000000 ] - [ 0.0046717300000000, 0.0225976200000000, 0.0148514900000000 ]- atom: 21 displacement: [ 0.0051279459638690, 0.0000000000000000, -0.0085851132893887 ] forces: - [ 0.0047358600000000, -0.0323032500000000, 0.0182145100000000 ] - [ 0.0046575500000000, -0.0324534600000000, 0.0186540500000000 ] - [ 0.0026266900000000, -0.0286309100000000, 0.0161125800000000 ] - [ 0.0048447100000000, -0.0326784500000000, 0.0182056200000000 ] - [ -0.0126474000000000, 0.0533923300000000, 0.0084649100000000 ] - [ -0.0120807100000000, 0.0523021800000000, 0.0077794900000000 ] - [ -0.0111222600000000, 0.0494070300000000, 0.0077610200000000 ] - [ -0.0115779900000000, 0.0524587200000000, 0.0079243000000000 ] - [ -0.0030575200000000, -0.0344191700000000, -0.0230474000000000 ] - [ -0.0045884200000000, -0.0321100300000000, -0.0184742500000000 ] - [ -0.0047318400000000, -0.0328728900000000, -0.0185990800000000 ] - [ -0.0043861100000000, -0.0324277200000000, -0.0186604700000000 ] - [ 0.0036053500000000, 0.0304577600000000, -0.0241938500000000 ] - [ -0.0043767400000000, 0.0325394400000000, -0.0186761600000000 ] - [ -0.0047651300000000, 0.0323742100000000, -0.0184039000000000 ] - [ -0.0045688900000000, 0.0325333600000000, -0.0185503800000000 ] - [ 0.0050265700000000, 0.0325424500000000, 0.0179702000000000 ] - [ 0.0043341700000000, 0.0326802200000000, 0.0183875700000000 ] - [ 0.0043046300000000, 0.0322837700000000, 0.0187651800000000 ] - [ 0.0044845800000000, 0.0315084200000000, 0.0187694500000000 ] - [ -0.1089789300000000, -0.0061166700000000, 0.0777688900000000 ] - [ -0.0593837000000000, 0.0048049100000000, 0.0031436700000000 ] - [ -0.0594211700000000, 0.0050442100000000, 0.0033830900000000 ] - [ -0.0589360000000000, 0.0051137900000000, 0.0033560900000000 ] - [ 0.0590890800000000, 0.0054242700000000, -0.0029175800000000 ] - [ 0.0593866800000000, 0.0053834700000000, -0.0032703900000000 ] - [ 0.0590875300000000, 0.0052133700000000, -0.0029237400000000 ] - [ 0.0591026400000000, 0.0052084600000000, -0.0034420600000000 ] - [ 0.0594614400000000, -0.0051929800000000, -0.0034102100000000 ] - [ 0.0593141800000000, -0.0050080900000000, -0.0030649900000000 ] - [ 0.0644323000000000, -0.0100784900000000, -0.0015233400000000 ] - [ 0.0603680200000000, -0.0034535600000000, -0.0033530500000000 ] - [ -0.0603310300000000, -0.0056025300000000, 0.0048579600000000 ] - [ -0.0596505800000000, -0.0053888600000000, 0.0034105500000000 ] - [ -0.0593483800000000, -0.0052847800000000, 0.0035445900000000 ] - [ -0.0595447700000000, -0.0050066100000000, 0.0029491000000000 ] - [ -0.0121714000000000, -0.0518866700000000, 0.0076107000000000 ] - [ -0.0120740100000000, -0.0518742600000000, 0.0077509700000000 ] - [ -0.0119975100000000, -0.0526012800000000, 0.0079404900000000 ] - [ -0.0123158800000000, -0.0518263400000000, 0.0078630600000000 ] - [ 0.0140521700000000, -0.0525679000000000, -0.0052833000000000 ] - [ 0.0150855300000000, -0.0530301400000000, -0.0100629200000000 ] - [ 0.0118954900000000, -0.0522291400000000, -0.0078310900000000 ] - [ 0.0119702000000000, -0.0520413200000000, -0.0078165400000000 ] - [ 0.0124314700000000, 0.0519063800000000, -0.0077679800000000 ] - [ 0.0128070500000000, 0.0517294100000000, -0.0104927300000000 ] - [ 0.0120034200000000, 0.0517492600000000, -0.0077708500000000 ] - [ 0.0121280600000000, 0.0521209100000000, -0.0080068500000000 ] - [ -0.0002581100000000, 0.0003512000000000, 0.0014120900000000 ] - [ 0.0005450400000000, -0.0005168900000000, -0.0001381600000000 ] - [ 0.0005068100000000, 0.0010493900000000, -0.0005787200000000 ] - [ -0.0000018100000000, -0.0005007000000000, 0.0002146400000000 ] - [ 0.0000070300000000, 0.0007030900000000, 0.0000433100000000 ] - [ -0.0002769800000000, -0.0002541800000000, -0.0000609100000000 ] - [ 0.0121304500000000, -0.0002161600000000, -0.0151152300000000 ] - [ -0.0005773000000000, 0.0000780600000000, 0.0005663600000000 ] - [ -0.0015144000000000, -0.0098261800000000, -0.0061175700000000 ] - [ -0.0014719300000000, -0.0097614600000000, -0.0061274100000000 ] - [ -0.0016449300000000, -0.0095849700000000, -0.0065454600000000 ] - [ -0.0013960700000000, -0.0094385400000000, -0.0057063400000000 ] - [ -0.0018227200000000, 0.0100232000000000, -0.0060841100000000 ] - [ -0.0014259300000000, 0.0094291700000000, -0.0059424200000000 ] - [ -0.0009369200000000, 0.0096538600000000, -0.0060194100000000 ] - [ -0.0012262100000000, 0.0096252900000000, -0.0061571500000000 ] - [ 0.0030174400000000, 0.0102402500000000, 0.0032194600000000 ] - [ 0.0015076000000000, 0.0097709700000000, 0.0061731600000000 ] - [ 0.0014893400000000, 0.0097066000000000, 0.0061501500000000 ] - [ 0.0015132200000000, 0.0097432600000000, 0.0061078900000000 ] - [ 0.0129477600000000, 0.0198412900000000, 0.0000734800000000 ] - [ 0.0128529500000000, 0.0199530800000000, 0.0001374200000000 ] - [ 0.0129698700000000, 0.0204688100000000, -0.0001257300000000 ] - [ 0.0125324600000000, 0.0199875300000000, -0.0001463100000000 ] - [ -0.0132273800000000, 0.0199835100000000, -0.0009391200000000 ] - [ -0.0127328200000000, 0.0195010300000000, -0.0001541800000000 ] - [ -0.0127952500000000, 0.0200279100000000, -0.0002801100000000 ] - [ -0.0129115900000000, 0.0200650700000000, -0.0001673900000000 ] - [ -0.0129192500000000, -0.0199111500000000, -0.0003353900000000 ] - [ -0.0171183100000000, -0.0181351700000000, -0.0048652700000000 ] - [ -0.0128129100000000, -0.0200017700000000, -0.0002713700000000 ] - [ -0.0129351600000000, -0.0199129800000000, -0.0002560700000000 ] - [ 0.0129103600000000, -0.0198303200000000, 0.0001147900000000 ] - [ 0.0127841700000000, -0.0199942800000000, 0.0001742800000000 ] - [ 0.0127981900000000, -0.0198878900000000, -0.0001522100000000 ] - [ 0.0126618600000000, -0.0202760600000000, 0.0001901000000000 ] - [ 0.0049777100000000, -0.0036010600000000, 0.0038025500000000 ] - [ 0.0015416000000000, -0.0097362900000000, 0.0061061000000000 ] - [ 0.0012958100000000, -0.0096844500000000, 0.0059107600000000 ] - [ 0.0014313600000000, -0.0097554300000000, 0.0061449300000000 ] - [ 0.0156876500000000, 0.0285629400000000, -0.0489024700000000 ] - [ -0.0053591000000000, 0.0227001400000000, -0.0147367900000000 ] - [ -0.0043765800000000, 0.0227769400000000, -0.0145818900000000 ] - [ -0.0042365500000000, 0.0226875600000000, -0.0144834200000000 ] - [ -0.0035198700000000, -0.0215429900000000, -0.0166351600000000 ] - [ -0.0042495900000000, -0.0225929600000000, -0.0144957500000000 ] - [ -0.0044020100000000, -0.0227305400000000, -0.0144945700000000 ] - [ -0.0042494000000000, -0.0226392400000000, -0.0144509100000000 ] - [ 0.0044793500000000, -0.0227264500000000, 0.0145415400000000 ] - [ 0.0047140300000000, -0.0223997200000000, 0.0142196600000000 ] - [ 0.0032819200000000, -0.0222391900000000, 0.0156053400000000 ] - [ 0.0038558100000000, -0.0213480800000000, 0.0140324300000000 ] - [ 0.0040782900000000, 0.0224293100000000, 0.0140323500000000 ] - [ 0.0043735800000000, 0.0230677200000000, 0.0143866800000000 ] - [ 0.0042571200000000, 0.0224891800000000, 0.0143805400000000 ] - [ 0.0040712500000000, 0.0230359300000000, 0.0142820100000000 ]- atom: 49 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ 0.0051965500000000, -0.0338613700000000, 0.0177426800000000 ] - [ 0.0040740300000000, -0.0316733000000000, 0.0197836500000000 ] - [ 0.0049033600000000, -0.0329610000000000, 0.0184519900000000 ] - [ 0.0051475400000000, -0.0324768900000000, 0.0178231700000000 ] - [ -0.0120177300000000, 0.0516745800000000, 0.0073136200000000 ] - [ -0.0123943700000000, 0.0528674500000000, 0.0077390700000000 ] - [ -0.0128330400000000, 0.0528629600000000, 0.0079784600000000 ] - [ -0.0125716300000000, 0.0517073800000000, 0.0072416600000000 ] - [ 0.0099862200000000, -0.0293662100000000, -0.0237578900000000 ] - [ -0.0033868700000000, -0.0325484300000000, -0.0177332100000000 ] - [ -0.0041262900000000, -0.0316104300000000, -0.0175070000000000 ] - [ -0.0056302400000000, -0.0328814600000000, -0.0183366500000000 ] - [ -0.0043244800000000, 0.0311124300000000, -0.0190519100000000 ] - [ -0.0054306500000000, 0.0332925600000000, -0.0170303200000000 ] - [ -0.0046645300000000, 0.0320709900000000, -0.0183203600000000 ] - [ -0.0043879800000000, 0.0325338100000000, -0.0190149900000000 ] - [ 0.0195162400000000, 0.0356410700000000, 0.0127788600000000 ] - [ 0.0061309600000000, 0.0324225800000000, 0.0190298700000000 ] - [ 0.0053955400000000, 0.0333878100000000, 0.0193169500000000 ] - [ 0.0038814000000000, 0.0321357700000000, 0.0184773700000000 ] - [ -0.0596350700000000, 0.0064918900000000, 0.0034871500000000 ] - [ -0.0592118200000000, 0.0057795700000000, 0.0027540000000000 ] - [ -0.0591493800000000, 0.0058335300000000, 0.0028397600000000 ] - [ -0.0594538000000000, 0.0053130500000000, 0.0032722900000000 ] - [ 0.0803306100000000, 0.0105874000000000, -0.0047098700000000 ] - [ 0.0609645000000000, 0.0042878400000000, -0.0016708100000000 ] - [ 0.0597100800000000, 0.0046570600000000, -0.0031162300000000 ] - [ 0.0585201300000000, 0.0052178900000000, -0.0035132000000000 ] - [ 0.0590600500000000, -0.0039942400000000, -0.0031762400000000 ] - [ 0.0594727700000000, -0.0046752800000000, -0.0038976000000000 ] - [ 0.0595421100000000, -0.0046536100000000, -0.0038307800000000 ] - [ 0.0592022900000000, -0.0051544700000000, -0.0034093400000000 ] - [ -0.0368738000000000, 0.0010015400000000, 0.0018891800000000 ] - [ -0.0575836200000000, -0.0061692900000000, 0.0050120300000000 ] - [ -0.0589678000000000, -0.0058578500000000, 0.0035494900000000 ] - [ -0.0601821900000000, -0.0052796300000000, 0.0031662300000000 ] - [ -0.0011148300000000, -0.0559895300000000, 0.0123553000000000 ] - [ -0.0113415500000000, -0.0524295200000000, 0.0098043500000000 ] - [ -0.0130683500000000, -0.0501479300000000, 0.0092698100000000 ] - [ -0.0112067500000000, -0.0523252500000000, 0.0073896200000000 ] - [ 0.0120138000000000, -0.0527586300000000, -0.0082090300000000 ] - [ 0.0116039600000000, -0.0516336900000000, -0.0078288500000000 ] - [ 0.0111828700000000, -0.0516106200000000, -0.0075539100000000 ] - [ 0.0114272600000000, -0.0528160300000000, -0.0083326700000000 ] - [ 0.0226919100000000, 0.0488897100000000, -0.0032791700000000 ] - [ 0.0126471400000000, 0.0520678800000000, -0.0057275300000000 ] - [ 0.0109328600000000, 0.0542956200000000, -0.0062824400000000 ] - [ 0.0127958400000000, 0.0521051900000000, -0.0081311000000000 ] - [ -0.1170433600000000, -0.0048522700000000, 0.0129794600000000 ] - [ -0.0091906500000000, 0.0045512900000000, -0.0051235100000000 ] - [ -0.0008194700000000, -0.0012690200000000, -0.0020258700000000 ] - [ 0.0024851600000000, 0.0007133800000000, 0.0005757700000000 ] - [ 0.0013045700000000, -0.0004437300000000, -0.0003216200000000 ] - [ 0.0002666600000000, 0.0005416800000000, -0.0006678700000000 ] - [ 0.0012827500000000, -0.0004783900000000, -0.0003033800000000 ] - [ 0.0002985600000000, 0.0004505400000000, -0.0006361300000000 ] - [ -0.0017599800000000, -0.0088110700000000, -0.0063959300000000 ] - [ -0.0018356800000000, -0.0100017600000000, -0.0063708100000000 ] - [ -0.0000542200000000, -0.0099449600000000, -0.0072842400000000 ] - [ -0.0012706900000000, -0.0100190700000000, -0.0059957800000000 ] - [ -0.0019520900000000, 0.0100228600000000, -0.0048885900000000 ] - [ -0.0015565200000000, 0.0098180000000000, -0.0064975800000000 ] - [ -0.0014271500000000, 0.0095326700000000, -0.0061473900000000 ] - [ -0.0015048000000000, 0.0098440500000000, -0.0060945900000000 ] - [ 0.0011420300000000, 0.0107227400000000, 0.0058725100000000 ] - [ 0.0010192800000000, 0.0094900900000000, 0.0058867300000000 ] - [ 0.0028239900000000, 0.0094849100000000, 0.0049705600000000 ] - [ 0.0016080600000000, 0.0094528700000000, 0.0062670400000000 ] - [ 0.0122816800000000, 0.0203639300000000, 0.0013188300000000 ] - [ 0.0129514400000000, 0.0201935100000000, 0.0001561900000000 ] - [ 0.0128142800000000, 0.0201212500000000, 0.0003814100000000 ] - [ 0.0130917800000000, 0.0201962900000000, 0.0001542400000000 ] - [ -0.0118727500000000, 0.0195670700000000, -0.0015210400000000 ] - [ -0.0123420800000000, 0.0202632700000000, -0.0001286200000000 ] - [ -0.0128776800000000, 0.0197165400000000, -0.0001314100000000 ] - [ -0.0129211800000000, 0.0202703500000000, -0.0003300700000000 ] - [ -0.0134673200000000, -0.0196970500000000, 0.0008304300000000 ] - [ -0.0127856600000000, -0.0198784900000000, -0.0002971000000000 ] - [ -0.0129442100000000, -0.0199501400000000, -0.0000677400000000 ] - [ -0.0126703200000000, -0.0198835300000000, -0.0002939500000000 ] - [ 0.0139044100000000, -0.0205421300000000, -0.0010822000000000 ] - [ 0.0134111200000000, -0.0198104400000000, 0.0003517000000000 ] - [ 0.0128642100000000, -0.0203610900000000, 0.0003176600000000 ] - [ 0.0128187700000000, -0.0197902500000000, 0.0001172600000000 ] - [ 0.0009152700000000, -0.0094517900000000, 0.0073818600000000 ] - [ 0.0013184200000000, -0.0096598400000000, 0.0057454700000000 ] - [ 0.0014486300000000, -0.0099504000000000, 0.0061117800000000 ] - [ 0.0013758400000000, -0.0096342100000000, 0.0061561200000000 ] - [ -0.0050383400000000, 0.0188161300000000, -0.0130403000000000 ] - [ -0.0047328800000000, 0.0229608600000000, -0.0144238000000000 ] - [ -0.0043014500000000, 0.0220234500000000, -0.0144381300000000 ] - [ -0.0040108700000000, 0.0225617700000000, -0.0148248300000000 ] - [ 0.0028994700000000, -0.0222306100000000, -0.0248083400000000 ] - [ 0.0002479000000000, -0.0263467300000000, -0.0097879000000000 ] - [ -0.0049700200000000, -0.0227111400000000, -0.0142037800000000 ] - [ -0.0039911600000000, -0.0231240300000000, -0.0152021500000000 ] - [ 0.0037428300000000, -0.0269619200000000, 0.0161073600000000 ] - [ 0.0040047700000000, -0.0226987300000000, 0.0147223800000000 ] - [ 0.0044387200000000, -0.0235826500000000, 0.0147531800000000 ] - [ 0.0047392000000000, -0.0230668100000000, 0.0143313700000000 ] - [ 0.0114464800000000, 0.0233560700000000, 0.0044321500000000 ] - [ 0.0091277400000000, 0.0193023900000000, 0.0195174400000000 ] - [ 0.0037382800000000, 0.0229365300000000, 0.0149453600000000 ] - [ 0.0047550500000000, 0.0225148900000000, 0.0139049700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048190200000000, -0.0319949900000000, 0.0190335600000000 ] - [ 0.0056708300000000, -0.0333945900000000, 0.0186974900000000 ] - [ 0.0050674700000000, -0.0310580700000000, 0.0199187000000000 ] - [ 0.0045379100000000, -0.0317132200000000, 0.0176149900000000 ] - [ -0.0126131100000000, 0.0520397300000000, 0.0078216400000000 ] - [ -0.0115447800000000, 0.0523281100000000, 0.0078496100000000 ] - [ -0.0123799400000000, 0.0525241500000000, 0.0085629300000000 ] - [ -0.0123849200000000, 0.0526049400000000, 0.0072417700000000 ] - [ -0.0031007700000000, -0.0165022800000000, -0.0159907900000000 ] - [ -0.0043860900000000, -0.0323094400000000, -0.0182801600000000 ] - [ -0.0044125900000000, -0.0332007600000000, -0.0181689600000000 ] - [ -0.0056782400000000, -0.0324818700000000, -0.0182949900000000 ] - [ -0.0047046300000000, 0.0330181800000000, -0.0177641800000000 ] - [ -0.0038467000000000, 0.0315983900000000, -0.0180920800000000 ] - [ -0.0045102300000000, 0.0339776300000000, -0.0168939200000000 ] - [ -0.0049888800000000, 0.0332678600000000, -0.0191908000000000 ] - [ 0.0064092100000000, 0.0482333700000000, 0.0205604800000000 ] - [ 0.0051365900000000, 0.0327189700000000, 0.0185490200000000 ] - [ 0.0050769000000000, 0.0318067700000000, 0.0187167800000000 ] - [ 0.0038119200000000, 0.0325565800000000, 0.0185799400000000 ] - [ -0.0586728500000000, 0.0055879800000000, 0.0033107800000000 ] - [ -0.0596407300000000, 0.0058088600000000, 0.0037525500000000 ] - [ -0.0590017100000000, 0.0056931200000000, 0.0023180300000000 ] - [ -0.0593718200000000, 0.0048927300000000, 0.0038807000000000 ] - [ 0.0664138100000000, 0.0211989000000000, 0.0005955200000000 ] - [ 0.0577671800000000, 0.0055536000000000, -0.0041710300000000 ] - [ 0.0594218400000000, 0.0062113500000000, -0.0024637600000000 ] - [ 0.0596984100000000, 0.0052749400000000, -0.0034225100000000 ] - [ 0.0600055800000000, -0.0049303000000000, -0.0033652600000000 ] - [ 0.0590436800000000, -0.0046502100000000, -0.0028907500000000 ] - [ 0.0596950500000000, -0.0047799000000000, -0.0043471200000000 ] - [ 0.0592656900000000, -0.0055640700000000, -0.0027873200000000 ] - [ -0.0516616700000000, 0.0111479200000000, 0.0073492300000000 ] - [ -0.0609329100000000, -0.0049495700000000, 0.0024902700000000 ] - [ -0.0592748800000000, -0.0043071400000000, 0.0041766500000000 ] - [ -0.0590288700000000, -0.0052564900000000, 0.0032424100000000 ] - [ -0.0158340800000000, -0.0284831900000000, 0.0051724700000000 ] - [ -0.0144074200000000, -0.0516432600000000, 0.0084384800000000 ] - [ -0.0120323500000000, -0.0499525700000000, 0.0087347700000000 ] - [ -0.0121368600000000, -0.0515878900000000, 0.0069498500000000 ] - [ 0.0113872200000000, -0.0524314900000000, -0.0076864000000000 ] - [ 0.0124399500000000, -0.0521488000000000, -0.0076930700000000 ] - [ 0.0116311000000000, -0.0519668500000000, -0.0069937600000000 ] - [ 0.0116121300000000, -0.0519015800000000, -0.0083110400000000 ] - [ 0.0076539200000000, 0.0771576200000000, -0.0107858100000000 ] - [ 0.0096236300000000, 0.0527985100000000, -0.0070810200000000 ] - [ 0.0120067500000000, 0.0544592200000000, -0.0067930800000000 ] - [ 0.0118798400000000, 0.0527817200000000, -0.0085196900000000 ] - [ -0.0048309100000000, -0.1203420800000000, -0.0020655900000000 ] - [ 0.0045453100000000, -0.0030319000000000, 0.0018322300000000 ] - [ -0.0012696900000000, 0.0013954800000000, 0.0003775000000000 ] - [ 0.0007188900000000, -0.0018616000000000, 0.0013241000000000 ] - [ 0.0004935800000000, -0.0024014800000000, -0.0024996600000000 ] - [ -0.0005314800000000, 0.0011418300000000, 0.0005169400000000 ] - [ 0.0004307200000000, -0.0024708500000000, -0.0025648000000000 ] - [ -0.0004611100000000, 0.0010931800000000, 0.0005456700000000 ] - [ 0.0016060600000000, -0.0081185400000000, -0.0059805700000000 ] - [ -0.0013148600000000, -0.0096494600000000, -0.0062381600000000 ] - [ -0.0018054500000000, -0.0091996100000000, -0.0057187000000000 ] - [ -0.0018391300000000, -0.0098573400000000, -0.0060536700000000 ] - [ -0.0018350100000000, 0.0099408100000000, -0.0046245100000000 ] - [ -0.0013885300000000, 0.0096944300000000, -0.0059339200000000 ] - [ -0.0013868400000000, 0.0097140500000000, -0.0060872500000000 ] - [ -0.0013878800000000, 0.0096614600000000, -0.0061052200000000 ] - [ 0.0045617800000000, 0.0113963700000000, 0.0062878500000000 ] - [ 0.0015710900000000, 0.0098481400000000, 0.0060123000000000 ] - [ 0.0011274100000000, 0.0102449000000000, 0.0066070400000000 ] - [ 0.0010632800000000, 0.0096126800000000, 0.0061913300000000 ] - [ 0.0138743900000000, 0.0197461700000000, -0.0015900000000000 ] - [ 0.0129713300000000, 0.0199009600000000, 0.0001681300000000 ] - [ 0.0128650300000000, 0.0196268400000000, 0.0001773900000000 ] - [ 0.0130889300000000, 0.0198240800000000, 0.0003660700000000 ] - [ -0.0140912000000000, 0.0209851900000000, 0.0006023800000000 ] - [ -0.0128450000000000, 0.0205084500000000, 0.0000428800000000 ] - [ -0.0128323900000000, 0.0200963100000000, 0.0002551400000000 ] - [ -0.0126742100000000, 0.0199668400000000, -0.0003322800000000 ] - [ -0.0118838800000000, -0.0202837900000000, -0.0020587100000000 ] - [ -0.0127981100000000, -0.0201635700000000, -0.0002896200000000 ] - [ -0.0128923900000000, -0.0204343700000000, -0.0002629200000000 ] - [ -0.0126692800000000, -0.0202327200000000, -0.0000745600000000 ] - [ 0.0116772700000000, -0.0191076800000000, 0.0010349500000000 ] - [ 0.0128842900000000, -0.0195479000000000, 0.0005186800000000 ] - [ 0.0129139000000000, -0.0199727700000000, 0.0007214600000000 ] - [ 0.0130601700000000, -0.0200900600000000, 0.0000991300000000 ] - [ 0.0010341000000000, -0.0095328400000000, 0.0076439300000000 ] - [ 0.0014954600000000, -0.0097854300000000, 0.0063296200000000 ] - [ 0.0014940200000000, -0.0097592300000000, 0.0061789900000000 ] - [ 0.0014876800000000, -0.0098097400000000, 0.0061559200000000 ] - [ -0.0072599300000000, 0.0233376300000000, -0.0134873600000000 ] - [ -0.0039580700000000, 0.0229691200000000, -0.0142594800000000 ] - [ -0.0040459300000000, 0.0222366100000000, -0.0148616300000000 ] - [ -0.0041607700000000, 0.0230569000000000, -0.0146236000000000 ] - [ -0.0007008200000000, -0.0227759100000000, -0.0205270500000000 ] - [ -0.0101484200000000, -0.0258959300000000, -0.0166910800000000 ] - [ -0.0041683900000000, -0.0227962200000000, -0.0150938700000000 ] - [ -0.0044872000000000, -0.0235762400000000, -0.0146283200000000 ] - [ 0.0015225000000000, -0.0222645800000000, 0.0156110800000000 ] - [ 0.0048079800000000, -0.0226777700000000, 0.0148955900000000 ] - [ 0.0047003500000000, -0.0234113300000000, 0.0143175600000000 ] - [ 0.0045954200000000, -0.0225870600000000, 0.0145264900000000 ] - [ 0.0079737400000000, 0.0228618100000000, 0.0086558800000000 ] - [ -0.0012426600000000, 0.0198122600000000, 0.0125552800000000 ] - [ 0.0045560300000000, 0.0228558000000000, 0.0140475100000000 ] - [ 0.0042602000000000, 0.0220770600000000, 0.0144824600000000 ]- atom: 49 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0045540500000000, -0.0322452800000000, 0.0191177600000000 ] - [ 0.0053758800000000, -0.0325476500000000, 0.0177844700000000 ] - [ 0.0043426100000000, -0.0330467200000000, 0.0194353800000000 ] - [ 0.0050050300000000, -0.0326005600000000, 0.0183940100000000 ] - [ -0.0116323600000000, 0.0519664000000000, 0.0085223700000000 ] - [ -0.0118358500000000, 0.0527038300000000, 0.0085024900000000 ] - [ -0.0115525000000000, 0.0516635300000000, 0.0074016000000000 ] - [ -0.0114426100000000, 0.0525345600000000, 0.0083105800000000 ] - [ -0.0228272800000000, -0.0318959800000000, 0.0130264600000000 ] - [ -0.0048273200000000, -0.0322528000000000, -0.0178141300000000 ] - [ -0.0047141800000000, -0.0326365800000000, -0.0194801900000000 ] - [ -0.0045091800000000, -0.0327994000000000, -0.0185236100000000 ] - [ -0.0049685200000000, 0.0327616600000000, -0.0177237100000000 ] - [ -0.0041144300000000, 0.0324851400000000, -0.0190778500000000 ] - [ -0.0051193600000000, 0.0319873600000000, -0.0174149200000000 ] - [ -0.0044813100000000, 0.0324385200000000, -0.0184642800000000 ] - [ -0.0126347400000000, 0.0325244600000000, 0.0477865000000000 ] - [ 0.0047186800000000, 0.0327387700000000, 0.0189280300000000 ] - [ 0.0047551200000000, 0.0324053800000000, 0.0174249800000000 ] - [ 0.0049760100000000, 0.0322466400000000, 0.0183752100000000 ] - [ -0.0588565500000000, 0.0045761100000000, 0.0020966300000000 ] - [ -0.0586829700000000, 0.0036278400000000, 0.0041906600000000 ] - [ -0.0596038100000000, 0.0048316800000000, 0.0040390300000000 ] - [ -0.0587470200000000, 0.0054929000000000, 0.0034722000000000 ] - [ 0.0477572300000000, 0.0072013700000000, 0.0124766600000000 ] - [ 0.0597381900000000, 0.0054908500000000, -0.0039519000000000 ] - [ 0.0592179400000000, 0.0054878500000000, -0.0034538900000000 ] - [ 0.0598464500000000, 0.0054805900000000, -0.0031397000000000 ] - [ 0.0598731400000000, -0.0059029600000000, -0.0045879700000000 ] - [ 0.0600076000000000, -0.0068960400000000, -0.0025024500000000 ] - [ 0.0590790700000000, -0.0056340100000000, -0.0026074300000000 ] - [ 0.0599636800000000, -0.0050047200000000, -0.0031748200000000 ] - [ -0.0703374400000000, -0.0029351700000000, 0.0190456500000000 ] - [ -0.0588307200000000, -0.0048904700000000, 0.0027037700000000 ] - [ -0.0595185200000000, -0.0050406300000000, 0.0031941900000000 ] - [ -0.0588691000000000, -0.0050447600000000, 0.0035169200000000 ] - [ -0.0095746300000000, -0.0557346500000000, 0.0203634600000000 ] - [ -0.0120490700000000, -0.0530330500000000, 0.0081184400000000 ] - [ -0.0110908400000000, -0.0534835200000000, 0.0069906200000000 ] - [ -0.0125761700000000, -0.0527193300000000, 0.0081487000000000 ] - [ 0.0123932500000000, -0.0525250800000000, -0.0070203300000000 ] - [ 0.0122047800000000, -0.0517184700000000, -0.0070179100000000 ] - [ 0.0124597800000000, -0.0528181400000000, -0.0081248600000000 ] - [ 0.0125626900000000, -0.0518777900000000, -0.0072296100000000 ] - [ 0.0143541200000000, 0.0487601100000000, 0.0049544400000000 ] - [ 0.0119113700000000, 0.0514990700000000, -0.0074804900000000 ] - [ 0.0129397900000000, 0.0508856100000000, -0.0084947700000000 ] - [ 0.0114700800000000, 0.0516710700000000, -0.0073581700000000 ] - [ 0.0710906900000000, 0.0006893400000000, -0.1304591200000000 ] - [ 0.0003198400000000, -0.0007552900000000, -0.0030156100000000 ] - [ -0.0013107600000000, 0.0009773000000000, 0.0015539400000000 ] - [ -0.0007858400000000, 0.0007683400000000, -0.0003925300000000 ] - [ -0.0009694900000000, 0.0024267900000000, -0.0003582300000000 ] - [ -0.0006786000000000, -0.0007084600000000, 0.0005207100000000 ] - [ -0.0008937100000000, 0.0023957700000000, -0.0003928600000000 ] - [ -0.0007299800000000, -0.0007131400000000, 0.0005176600000000 ] - [ -0.0009916300000000, -0.0106546700000000, -0.0054967100000000 ] - [ -0.0011073900000000, -0.0095470800000000, -0.0062335900000000 ] - [ -0.0032891200000000, -0.0100277600000000, -0.0068480100000000 ] - [ -0.0015233700000000, -0.0094721100000000, -0.0061673000000000 ] - [ -0.0007789700000000, 0.0096863500000000, -0.0074650300000000 ] - [ -0.0017225000000000, 0.0098009100000000, -0.0064638800000000 ] - [ -0.0014318100000000, 0.0098388800000000, -0.0062073400000000 ] - [ -0.0013981600000000, 0.0097250900000000, -0.0061351500000000 ] - [ 0.0018757500000000, 0.0088629200000000, 0.0067567200000000 ] - [ 0.0017734500000000, 0.0099321300000000, 0.0060194500000000 ] - [ -0.0004600900000000, 0.0093832600000000, 0.0054041000000000 ] - [ 0.0013548100000000, 0.0100183000000000, 0.0061026400000000 ] - [ 0.0119429300000000, 0.0185646900000000, 0.0026066600000000 ] - [ 0.0128880500000000, 0.0202357100000000, 0.0002511200000000 ] - [ 0.0129430300000000, 0.0195711100000000, 0.0002473600000000 ] - [ 0.0127339600000000, 0.0200217400000000, 0.0001879900000000 ] - [ -0.0142130000000000, 0.0210328700000000, 0.0002097100000000 ] - [ -0.0139840900000000, 0.0197170000000000, -0.0017918300000000 ] - [ -0.0129659100000000, 0.0200873000000000, -0.0002524700000000 ] - [ -0.0129934800000000, 0.0201364000000000, -0.0002565900000000 ] - [ -0.0137551600000000, -0.0215032600000000, 0.0021032800000000 ] - [ -0.0128602100000000, -0.0198235200000000, -0.0001968900000000 ] - [ -0.0128046700000000, -0.0204700500000000, -0.0001977200000000 ] - [ -0.0130166900000000, -0.0200489800000000, -0.0002574300000000 ] - [ 0.0115693400000000, -0.0190477000000000, 0.0006364700000000 ] - [ 0.0117447700000000, -0.0203482100000000, -0.0013828900000000 ] - [ 0.0127757400000000, -0.0199771800000000, 0.0001932000000000 ] - [ 0.0127572100000000, -0.0199165300000000, 0.0001928500000000 ] - [ 0.0020989700000000, -0.0098049000000000, 0.0047619200000000 ] - [ 0.0011707800000000, -0.0096819800000000, 0.0057888200000000 ] - [ 0.0014388500000000, -0.0096558300000000, 0.0060447100000000 ] - [ 0.0014934400000000, -0.0097655100000000, 0.0061164300000000 ] - [ -0.0030693200000000, 0.0291791300000000, -0.0131276200000000 ] - [ -0.0043210100000000, 0.0222412900000000, -0.0145652300000000 ] - [ -0.0044302000000000, 0.0234464200000000, -0.0146110100000000 ] - [ -0.0045988500000000, 0.0228261200000000, -0.0145076800000000 ] - [ -0.0101468300000000, -0.0252251000000000, -0.0100685600000000 ] - [ -0.0065329400000000, -0.0217536000000000, -0.0144500900000000 ] - [ -0.0041473100000000, -0.0228448700000000, -0.0145979600000000 ] - [ -0.0043909500000000, -0.0228416000000000, -0.0145410400000000 ] - [ 0.0056475700000000, -0.0166704400000000, 0.0159652500000000 ] - [ 0.0044243300000000, -0.0233974600000000, 0.0145670300000000 ] - [ 0.0043265500000000, -0.0221707500000000, 0.0144987100000000 ] - [ 0.0041592800000000, -0.0227841100000000, 0.0146286500000000 ] - [ -0.0015405800000000, 0.0203437300000000, 0.0190786000000000 ] - [ 0.0022680400000000, 0.0239429900000000, 0.0147233900000000 ] - [ 0.0045881900000000, 0.0227925200000000, 0.0145136600000000 ] - [ 0.0043469400000000, 0.0227881100000000, 0.0145711400000000 ]- atom: 57 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ 0.0043726700000000, -0.0326319500000000, 0.0179058900000000 ] - [ 0.0046811700000000, -0.0324233300000000, 0.0186005200000000 ] - [ 0.0047983300000000, -0.0325791100000000, 0.0185132800000000 ] - [ 0.0047635000000000, -0.0325193400000000, 0.0183754100000000 ] - [ -0.0120976200000000, 0.0522059200000000, 0.0077639500000000 ] - [ -0.0123392300000000, 0.0520423200000000, 0.0083184500000000 ] - [ -0.0119241400000000, 0.0524523100000000, 0.0078139000000000 ] - [ -0.0121255300000000, 0.0522470300000000, 0.0077673200000000 ] - [ -0.0044673700000000, -0.0322172800000000, -0.0185104700000000 ] - [ -0.0048749600000000, -0.0326788100000000, -0.0187017200000000 ] - [ -0.0047915800000000, -0.0323961000000000, -0.0184696300000000 ] - [ -0.0047654600000000, -0.0326128400000000, -0.0184999800000000 ] - [ -0.0046715100000000, 0.0324788500000000, -0.0184626400000000 ] - [ -0.0048156100000000, 0.0325283600000000, -0.0184310500000000 ] - [ -0.0050278100000000, 0.0325953000000000, -0.0183472400000000 ] - [ -0.0044352700000000, 0.0325963800000000, -0.0173347200000000 ] - [ 0.0047325500000000, 0.0325378800000000, 0.0187612200000000 ] - [ 0.0045444600000000, 0.0326475900000000, 0.0184150400000000 ] - [ 0.0049636900000000, 0.0318630500000000, 0.0185775400000000 ] - [ 0.0047666200000000, 0.0325662100000000, 0.0186634100000000 ] - [ -0.0593437100000000, 0.0052386300000000, 0.0033685300000000 ] - [ -0.0594513300000000, 0.0054028100000000, 0.0033273800000000 ] - [ -0.0595075900000000, 0.0052122400000000, 0.0034793300000000 ] - [ -0.0592614600000000, 0.0052420500000000, 0.0033169500000000 ] - [ 0.0626438700000000, -0.0044862500000000, -0.0054838200000000 ] - [ 0.0593145500000000, 0.0051670600000000, -0.0034504900000000 ] - [ 0.0592069700000000, 0.0051706200000000, -0.0032431100000000 ] - [ 0.0592825800000000, 0.0053875800000000, -0.0033546800000000 ] - [ 0.0604802800000000, -0.0052263900000000, -0.0044953200000000 ] - [ 0.0593483800000000, -0.0052027000000000, -0.0034011900000000 ] - [ 0.0592846300000000, -0.0052494600000000, -0.0033765600000000 ] - [ 0.0595157700000000, -0.0053736600000000, -0.0033353900000000 ] - [ -0.0590164600000000, -0.0052969200000000, 0.0029534900000000 ] - [ -0.0590261500000000, -0.0053358900000000, 0.0032530100000000 ] - [ -0.0596387200000000, -0.0059711400000000, 0.0036081300000000 ] - [ -0.0586070800000000, -0.0038739400000000, 0.0037585800000000 ] - [ -0.0126651800000000, -0.0514671800000000, 0.0078910900000000 ] - [ -0.0115271800000000, -0.0529789400000000, 0.0074671300000000 ] - [ -0.0120520300000000, -0.0522913900000000, 0.0081345900000000 ] - [ -0.0119853600000000, -0.0522992800000000, 0.0077160800000000 ] - [ 0.0120223400000000, -0.0524446700000000, -0.0078179300000000 ] - [ 0.0120710700000000, -0.0522571200000000, -0.0077378100000000 ] - [ 0.0118819700000000, -0.0521089500000000, -0.0075325800000000 ] - [ 0.0123785400000000, -0.0523292100000000, -0.0076147400000000 ] - [ 0.0120699700000000, 0.0521849500000000, -0.0076910500000000 ] - [ 0.0120853100000000, 0.0523008600000000, -0.0077898200000000 ] - [ 0.0160250600000000, 0.0424923900000000, -0.0093691400000000 ] - [ 0.0118175300000000, 0.0522451900000000, -0.0079564200000000 ] - [ -0.0003027200000000, 0.0030938700000000, 0.0003286700000000 ] - [ -0.0004168000000000, 0.0001186200000000, 0.0001428300000000 ] - [ 0.0013638700000000, -0.0003363600000000, -0.0013746600000000 ] - [ 0.0001730300000000, -0.0003780900000000, 0.0000063200000000 ] - [ -0.0005132600000000, 0.0004015100000000, 0.0004600800000000 ] - [ -0.0001251300000000, -0.0000488400000000, -0.0003907400000000 ] - [ 0.0000063100000000, -0.0000570600000000, 0.0000074200000000 ] - [ -0.0000598200000000, -0.0000547600000000, 0.0000176000000000 ] - [ -0.0207848200000000, 0.0053912600000000, -0.0020904800000000 ] - [ -0.0015666600000000, -0.0097209500000000, -0.0061405700000000 ] - [ -0.0013854600000000, -0.0097589600000000, -0.0060746800000000 ] - [ -0.0014642900000000, -0.0097673400000000, -0.0061447100000000 ] - [ -0.0015436300000000, 0.0096320700000000, -0.0060248000000000 ] - [ -0.0013533600000000, 0.0097326800000000, -0.0061318800000000 ] - [ -0.0014477500000000, 0.0097937400000000, -0.0061589200000000 ] - [ -0.0013897200000000, 0.0097689400000000, -0.0061568200000000 ] - [ 0.0013579900000000, 0.0097122700000000, 0.0061267600000000 ] - [ 0.0014554300000000, 0.0097655700000000, 0.0060849600000000 ] - [ 0.0048514200000000, 0.0092141500000000, 0.0061747400000000 ] - [ 0.0009595000000000, 0.0097284500000000, 0.0060537600000000 ] - [ 0.0127274100000000, 0.0199866200000000, 0.0005135800000000 ] - [ 0.0128859600000000, 0.0199939100000000, 0.0002001100000000 ] - [ 0.0128706500000000, 0.0200390200000000, 0.0002070400000000 ] - [ 0.0128953000000000, 0.0200150000000000, 0.0002063500000000 ] - [ -0.0128357400000000, 0.0200734700000000, -0.0002229300000000 ] - [ -0.0129292000000000, 0.0200308300000000, -0.0002305400000000 ] - [ -0.0106198000000000, 0.0229038600000000, -0.0040452800000000 ] - [ -0.0128765700000000, 0.0200405400000000, -0.0003346400000000 ] - [ -0.0128673100000000, -0.0200223300000000, -0.0001851900000000 ] - [ -0.0128874300000000, -0.0200540100000000, -0.0002141600000000 ] - [ -0.0128439600000000, -0.0201064600000000, -0.0003748700000000 ] - [ -0.0127031000000000, -0.0199981900000000, -0.0001711600000000 ] - [ 0.0130838000000000, -0.0199116700000000, 0.0000802500000000 ] - [ 0.0174755400000000, -0.0224494200000000, 0.0036838900000000 ] - [ 0.0128120000000000, -0.0199630000000000, 0.0002446900000000 ] - [ 0.0128836500000000, -0.0201250700000000, 0.0001431200000000 ] - [ 0.0014708800000000, -0.0097416600000000, 0.0061602300000000 ] - [ 0.0014109700000000, -0.0097663400000000, 0.0061160500000000 ] - [ 0.0014662400000000, -0.0097078000000000, 0.0061328400000000 ] - [ 0.0014162100000000, -0.0097376800000000, 0.0061077800000000 ] - [ -0.0043502400000000, 0.0227172000000000, -0.0146792000000000 ] - [ -0.0044864000000000, 0.0229727400000000, -0.0144598100000000 ] - [ -0.0049552800000000, 0.0228958300000000, -0.0143817200000000 ] - [ -0.0041344900000000, 0.0228953000000000, -0.0143633200000000 ] - [ -0.0043651500000000, -0.0226146600000000, -0.0143784400000000 ] - [ -0.0044806800000000, -0.0228944100000000, -0.0146429600000000 ] - [ -0.0043365300000000, -0.0229016600000000, -0.0146635000000000 ] - [ -0.0054889400000000, -0.0214091300000000, -0.0142859300000000 ] - [ 0.0050879200000000, -0.0220074800000000, 0.0130962000000000 ] - [ 0.0045832500000000, -0.0227005100000000, 0.0147137400000000 ] - [ 0.0043764500000000, -0.0228086100000000, 0.0146223500000000 ] - [ 0.0045008700000000, -0.0228985100000000, 0.0145134200000000 ] - [ 0.0048832400000000, 0.0213601300000000, 0.0146200500000000 ] - [ 0.0051827200000000, 0.0233638000000000, 0.0152929000000000 ] - [ 0.0044439700000000, 0.0230404700000000, 0.0143911900000000 ] - [ 0.0042562200000000, 0.0227054100000000, 0.0145302900000000 ]- atom: 57 displacement: [ -0.0099999991765713, 0.0000000000000000, 0.0000040581489793 ] forces: - [ 0.0051466700000000, -0.0324063000000000, 0.0189283600000000 ] - [ 0.0048333600000000, -0.0325950600000000, 0.0182030900000000 ] - [ 0.0047327200000000, -0.0324269300000000, 0.0182433000000000 ] - [ 0.0047270700000000, -0.0325314300000000, 0.0185298600000000 ] - [ -0.0119446600000000, 0.0522385900000000, 0.0077604600000000 ] - [ -0.0116377700000000, 0.0524779900000000, 0.0072360000000000 ] - [ -0.0120223100000000, 0.0521272900000000, 0.0077759500000000 ] - [ -0.0119283800000000, 0.0521482600000000, 0.0077304100000000 ] - [ -0.0050154100000000, -0.0328259100000000, -0.0183771200000000 ] - [ -0.0046493600000000, -0.0323346100000000, -0.0181065000000000 ] - [ -0.0047054500000000, -0.0326170300000000, -0.0183537800000000 ] - [ -0.0047328200000000, -0.0324214800000000, -0.0183450400000000 ] - [ -0.0048623000000000, 0.0325186800000000, -0.0182877500000000 ] - [ -0.0046670300000000, 0.0325201100000000, -0.0184726400000000 ] - [ -0.0044869300000000, 0.0324413500000000, -0.0184986400000000 ] - [ -0.0050766900000000, 0.0324282800000000, -0.0194785900000000 ] - [ 0.0047479100000000, 0.0325030500000000, 0.0181208300000000 ] - [ 0.0049799000000000, 0.0323780200000000, 0.0183843400000000 ] - [ 0.0045541200000000, 0.0331406400000000, 0.0182457300000000 ] - [ 0.0047200500000000, 0.0324566400000000, 0.0181843700000000 ] - [ -0.0592736900000000, 0.0051855200000000, 0.0032787800000000 ] - [ -0.0593106000000000, 0.0051241300000000, 0.0033249500000000 ] - [ -0.0592114600000000, 0.0052888100000000, 0.0031724600000000 ] - [ -0.0593978600000000, 0.0052220900000000, 0.0033389800000000 ] - [ 0.0561174500000000, 0.0150259000000000, -0.0011842700000000 ] - [ 0.0593490200000000, 0.0053031500000000, -0.0032050800000000 ] - [ 0.0594786800000000, 0.0053076000000000, -0.0034082400000000 ] - [ 0.0594073100000000, 0.0050903500000000, -0.0033087200000000 ] - [ 0.0582399600000000, -0.0052770300000000, -0.0021461100000000 ] - [ 0.0593155300000000, -0.0052582300000000, -0.0032585700000000 ] - [ 0.0593293900000000, -0.0051835100000000, -0.0032789200000000 ] - [ 0.0592434200000000, -0.0051575100000000, -0.0033152900000000 ] - [ -0.0597098200000000, -0.0052204900000000, 0.0037119100000000 ] - [ -0.0596346100000000, -0.0051168000000000, 0.0033946200000000 ] - [ -0.0590500000000000, -0.0045206200000000, 0.0030463700000000 ] - [ -0.0600791600000000, -0.0066273400000000, 0.0029079000000000 ] - [ -0.0114097500000000, -0.0529432600000000, 0.0075930900000000 ] - [ -0.0124783000000000, -0.0514910500000000, 0.0080680200000000 ] - [ -0.0119353900000000, -0.0521871300000000, 0.0074060100000000 ] - [ -0.0120153100000000, -0.0521772400000000, 0.0078228800000000 ] - [ 0.0119394100000000, -0.0521337900000000, -0.0077739800000000 ] - [ 0.0119854800000000, -0.0521413200000000, -0.0077636600000000 ] - [ 0.0121500500000000, -0.0523332200000000, -0.0079881200000000 ] - [ 0.0116064800000000, -0.0521875200000000, -0.0079460100000000 ] - [ 0.0119780100000000, 0.0522196300000000, -0.0078121600000000 ] - [ 0.0119109800000000, 0.0521972700000000, -0.0077451600000000 ] - [ 0.0079109000000000, 0.0619487300000000, -0.0061660400000000 ] - [ 0.0121902400000000, 0.0522207900000000, -0.0075798500000000 ] - [ 0.0003025300000000, -0.0030781800000000, -0.0003330100000000 ] - [ 0.0004055700000000, -0.0001316100000000, -0.0001439800000000 ] - [ -0.0013924800000000, 0.0003452600000000, 0.0013388100000000 ] - [ -0.0001704900000000, 0.0003910900000000, 0.0000014100000000 ] - [ 0.0005172600000000, -0.0004038800000000, -0.0004645300000000 ] - [ 0.0001207200000000, 0.0000565400000000, 0.0003921100000000 ] - [ -0.0000070600000000, 0.0000558800000000, -0.0000051200000000 ] - [ 0.0000608500000000, 0.0000498900000000, -0.0000139900000000 ] - [ 0.0178081300000000, -0.0248161300000000, -0.0100523700000000 ] - [ -0.0013229900000000, -0.0097595000000000, -0.0061128700000000 ] - [ -0.0014995600000000, -0.0097336900000000, -0.0061875500000000 ] - [ -0.0014108600000000, -0.0097172400000000, -0.0061194900000000 ] - [ -0.0013403700000000, 0.0098378100000000, -0.0062246600000000 ] - [ -0.0015299700000000, 0.0097602700000000, -0.0061215900000000 ] - [ -0.0014452900000000, 0.0096855000000000, -0.0061006600000000 ] - [ -0.0014906100000000, 0.0097042300000000, -0.0060941800000000 ] - [ 0.0015270600000000, 0.0097513800000000, 0.0061317300000000 ] - [ 0.0014268000000000, 0.0097075000000000, 0.0061662100000000 ] - [ -0.0016662200000000, 0.0102391800000000, 0.0061151900000000 ] - [ 0.0018505600000000, 0.0097444200000000, 0.0062218700000000 ] - [ 0.0130266100000000, 0.0200801300000000, -0.0000748600000000 ] - [ 0.0128613800000000, 0.0200714100000000, 0.0002579300000000 ] - [ 0.0128786500000000, 0.0200244200000000, 0.0002398300000000 ] - [ 0.0128483100000000, 0.0200473500000000, 0.0002451900000000 ] - [ -0.0129068000000000, 0.0199831400000000, -0.0002390500000000 ] - [ -0.0128282500000000, 0.0200308900000000, -0.0002163400000000 ] - [ -0.0151388600000000, 0.0170818700000000, 0.0036740200000000 ] - [ -0.0128680100000000, 0.0200131800000000, -0.0001269800000000 ] - [ -0.0128891800000000, -0.0200444600000000, -0.0002479500000000 ] - [ -0.0128554500000000, -0.0200022600000000, -0.0002412000000000 ] - [ -0.0129116100000000, -0.0199579000000000, -0.0000660100000000 ] - [ -0.0130519800000000, -0.0200784700000000, -0.0002794300000000 ] - [ 0.0126631200000000, -0.0201428400000000, 0.0003636400000000 ] - [ 0.0081360100000000, -0.0174612000000000, -0.0033679400000000 ] - [ 0.0129313300000000, -0.0200984400000000, 0.0002152200000000 ] - [ 0.0128642900000000, -0.0199433600000000, 0.0003056400000000 ] - [ 0.0014186200000000, -0.0097367500000000, 0.0060972100000000 ] - [ 0.0014680900000000, -0.0097080600000000, 0.0061386600000000 ] - [ 0.0014208800000000, -0.0097640200000000, 0.0061215900000000 ] - [ 0.0014699100000000, -0.0097534300000000, 0.0061435700000000 ] - [ -0.0043933500000000, 0.0229237600000000, -0.0144685600000000 ] - [ -0.0042769700000000, 0.0226676100000000, -0.0146829400000000 ] - [ -0.0038085800000000, 0.0227331200000000, -0.0147474900000000 ] - [ -0.0046097000000000, 0.0227434000000000, -0.0147785200000000 ] - [ -0.0043867500000000, -0.0230268500000000, -0.0147582200000000 ] - [ -0.0042576800000000, -0.0227645100000000, -0.0144751800000000 ] - [ -0.0044165100000000, -0.0227420800000000, -0.0144769300000000 ] - [ -0.0032300200000000, -0.0242304300000000, -0.0148508100000000 ] - [ 0.0036688400000000, -0.0236206200000000, 0.0160139700000000 ] - [ 0.0041658500000000, -0.0229410100000000, 0.0144281800000000 ] - [ 0.0043712400000000, -0.0228315300000000, 0.0145256000000000 ] - [ 0.0042549300000000, -0.0227389800000000, 0.0146345000000000 ] - [ 0.0038964700000000, 0.0242819900000000, 0.0144795200000000 ] - [ 0.0035859500000000, 0.0222876900000000, 0.0138529400000000 ] - [ 0.0043043200000000, 0.0226002500000000, 0.0147477400000000 ] - [ 0.0044922800000000, 0.0229302400000000, 0.0146116800000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048356500000000, -0.0335782200000000, 0.0187680900000000 ] - [ 0.0047124300000000, -0.0325100000000000, 0.0183357300000000 ] - [ 0.0046963200000000, -0.0325917100000000, 0.0184693300000000 ] - [ 0.0046897300000000, -0.0324923200000000, 0.0184438700000000 ] - [ -0.0119892600000000, 0.0523956500000000, 0.0077676300000000 ] - [ -0.0120624800000000, 0.0525703000000000, 0.0077451800000000 ] - [ -0.0120989000000000, 0.0520506700000000, 0.0076385100000000 ] - [ -0.0120708100000000, 0.0521710700000000, 0.0077282600000000 ] - [ -0.0047363000000000, -0.0326752900000000, -0.0185596100000000 ] - [ -0.0048437400000000, -0.0324447500000000, -0.0184606100000000 ] - [ -0.0052214800000000, -0.0313698100000000, -0.0186416800000000 ] - [ -0.0047544200000000, -0.0325108200000000, -0.0184715100000000 ] - [ -0.0047503200000000, 0.0325472800000000, -0.0184666200000000 ] - [ -0.0045903100000000, 0.0323227400000000, -0.0184076000000000 ] - [ -0.0044063100000000, 0.0325187600000000, -0.0183227200000000 ] - [ -0.0048927700000000, 0.0321511700000000, -0.0183853200000000 ] - [ 0.0050484800000000, 0.0330123200000000, 0.0182834600000000 ] - [ 0.0050150800000000, 0.0323652000000000, 0.0184795600000000 ] - [ 0.0051184600000000, 0.0317511700000000, 0.0183684300000000 ] - [ 0.0043716700000000, 0.0321430000000000, 0.0183481300000000 ] - [ -0.0594946500000000, 0.0052652900000000, 0.0033858000000000 ] - [ -0.0593329000000000, 0.0052971000000000, 0.0033860500000000 ] - [ -0.0592330500000000, 0.0053176900000000, 0.0031880800000000 ] - [ -0.0592018300000000, 0.0053164400000000, 0.0030278900000000 ] - [ 0.0544565400000000, 0.0527451200000000, 0.0010663900000000 ] - [ 0.0592115600000000, 0.0050474500000000, -0.0033606000000000 ] - [ 0.0594457900000000, 0.0053232800000000, -0.0031986100000000 ] - [ 0.0593516400000000, 0.0052514200000000, -0.0033327200000000 ] - [ 0.0595598300000000, -0.0051808500000000, -0.0037602100000000 ] - [ 0.0593356900000000, -0.0051444200000000, -0.0033400600000000 ] - [ 0.0593904600000000, -0.0053049700000000, -0.0033029100000000 ] - [ 0.0594092700000000, -0.0053312100000000, -0.0033174400000000 ] - [ -0.0593515800000000, -0.0052778200000000, 0.0032208400000000 ] - [ -0.0589806300000000, -0.0054902800000000, 0.0033592600000000 ] - [ -0.0597130100000000, -0.0048547700000000, 0.0034448300000000 ] - [ -0.0582705500000000, -0.0044789400000000, 0.0036161400000000 ] - [ -0.0109065600000000, -0.0520621900000000, 0.0084289600000000 ] - [ -0.0117414800000000, -0.0520542400000000, 0.0079991400000000 ] - [ -0.0119793300000000, -0.0524511500000000, 0.0078973800000000 ] - [ -0.0120234100000000, -0.0522795900000000, 0.0077593200000000 ] - [ 0.0120690700000000, -0.0521014500000000, -0.0076985000000000 ] - [ 0.0120423500000000, -0.0522041000000000, -0.0077297800000000 ] - [ 0.0118240100000000, -0.0521236100000000, -0.0074827300000000 ] - [ 0.0118325000000000, -0.0522460800000000, -0.0078833800000000 ] - [ 0.0119290400000000, 0.0520144900000000, -0.0075461600000000 ] - [ 0.0120223800000000, 0.0523090500000000, -0.0077583900000000 ] - [ 0.0011811300000000, 0.0940370400000000, 0.0072575000000000 ] - [ 0.0119491700000000, 0.0522636100000000, -0.0079249800000000 ] - [ 0.0009330300000000, 0.0016508600000000, -0.0004663400000000 ] - [ -0.0002582200000000, 0.0001101600000000, 0.0000805000000000 ] - [ -0.0002323800000000, 0.0005177500000000, -0.0005416400000000 ] - [ -0.0002809400000000, -0.0001294800000000, 0.0001405700000000 ] - [ -0.0002695200000000, 0.0002046200000000, -0.0000922500000000 ] - [ -0.0000899100000000, -0.0000454700000000, -0.0001104300000000 ] - [ 0.0001948800000000, -0.0000207500000000, 0.0000060300000000 ] - [ -0.0000971100000000, -0.0000701400000000, -0.0000451500000000 ] - [ 0.0137045200000000, -0.1097461100000000, -0.0210256000000000 ] - [ -0.0014118800000000, -0.0096943400000000, -0.0061472800000000 ] - [ -0.0014371700000000, -0.0097282400000000, -0.0061008300000000 ] - [ -0.0014579700000000, -0.0097322300000000, -0.0061822000000000 ] - [ -0.0013258700000000, 0.0096526900000000, -0.0062605300000000 ] - [ -0.0014133700000000, 0.0097480900000000, -0.0061519300000000 ] - [ -0.0014803600000000, 0.0098219900000000, -0.0060438900000000 ] - [ -0.0014567400000000, 0.0097455900000000, -0.0061291600000000 ] - [ 0.0014107400000000, 0.0097113700000000, 0.0061157800000000 ] - [ 0.0014592300000000, 0.0098323600000000, 0.0061300400000000 ] - [ 0.0009137900000000, 0.0093828300000000, 0.0059655600000000 ] - [ 0.0014192800000000, 0.0092931800000000, 0.0060780400000000 ] - [ 0.0129727600000000, 0.0201328000000000, 0.0004992700000000 ] - [ 0.0129216800000000, 0.0199933300000000, 0.0002169800000000 ] - [ 0.0128931200000000, 0.0199536300000000, 0.0002406200000000 ] - [ 0.0128763800000000, 0.0200394800000000, 0.0002159700000000 ] - [ -0.0129022100000000, 0.0200481900000000, -0.0002236300000000 ] - [ -0.0128674600000000, 0.0200654000000000, -0.0001907800000000 ] - [ -0.0092726500000000, 0.0235442900000000, -0.0060711700000000 ] - [ -0.0128639600000000, 0.0200294500000000, -0.0002573400000000 ] - [ -0.0128308300000000, -0.0200706800000000, -0.0002498100000000 ] - [ -0.0128449900000000, -0.0200091400000000, -0.0002609300000000 ] - [ -0.0136647000000000, -0.0196456100000000, 0.0010777100000000 ] - [ -0.0128944600000000, -0.0200196800000000, -0.0001706500000000 ] - [ 0.0129334500000000, -0.0200707100000000, 0.0002079100000000 ] - [ 0.0078241400000000, -0.0190003600000000, -0.0039441500000000 ] - [ 0.0127879800000000, -0.0199865800000000, 0.0002290300000000 ] - [ 0.0128532600000000, -0.0199914200000000, 0.0002206700000000 ] - [ 0.0014011700000000, -0.0097529800000000, 0.0061295100000000 ] - [ 0.0014105800000000, -0.0097265900000000, 0.0060778400000000 ] - [ 0.0014284500000000, -0.0097800000000000, 0.0061420200000000 ] - [ 0.0014628400000000, -0.0097415800000000, 0.0061184900000000 ] - [ -0.0043068800000000, 0.0230785800000000, -0.0145805200000000 ] - [ -0.0044310700000000, 0.0228692100000000, -0.0145118100000000 ] - [ -0.0044328700000000, 0.0224511600000000, -0.0145312000000000 ] - [ -0.0043913400000000, 0.0227185800000000, -0.0144184400000000 ] - [ -0.0044488000000000, -0.0227860400000000, -0.0145325900000000 ] - [ -0.0045814700000000, -0.0219252600000000, -0.0152823700000000 ] - [ -0.0044742600000000, -0.0226778700000000, -0.0146941100000000 ] - [ -0.0015929800000000, -0.0202784900000000, -0.0127335100000000 ] - [ 0.0047853900000000, -0.0241392900000000, 0.0146175400000000 ] - [ 0.0043204700000000, -0.0230761800000000, 0.0145880900000000 ] - [ 0.0045298400000000, -0.0226701900000000, 0.0145791100000000 ] - [ 0.0043728300000000, -0.0225603800000000, 0.0146639900000000 ] - [ 0.0018343300000000, 0.0242301000000000, 0.0176978400000000 ] - [ 0.0046687800000000, 0.0230142300000000, 0.0148766300000000 ] - [ 0.0044009800000000, 0.0230139100000000, 0.0144368300000000 ] - [ 0.0044462700000000, 0.0227932400000000, 0.0145360200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0046527600000000, -0.0314719300000000, 0.0181117700000000 ] - [ 0.0048273500000000, -0.0325018900000000, 0.0184446000000000 ] - [ 0.0048040100000000, -0.0324395300000000, 0.0183784000000000 ] - [ 0.0047906300000000, -0.0325515400000000, 0.0184731200000000 ] - [ -0.0120473400000000, 0.0520197700000000, 0.0077390900000000 ] - [ -0.0118899100000000, 0.0519840900000000, 0.0078193100000000 ] - [ -0.0119246200000000, 0.0523922100000000, 0.0078793800000000 ] - [ -0.0119914000000000, 0.0522060900000000, 0.0077498800000000 ] - [ -0.0047806800000000, -0.0323436400000000, -0.0182482600000000 ] - [ -0.0046777300000000, -0.0325558000000000, -0.0183132600000000 ] - [ -0.0042969400000000, -0.0336544400000000, -0.0181011800000000 ] - [ -0.0047335900000000, -0.0325412300000000, -0.0184324300000000 ] - [ -0.0047448900000000, 0.0324828800000000, -0.0183869600000000 ] - [ -0.0048996100000000, 0.0327324100000000, -0.0185079600000000 ] - [ -0.0050951800000000, 0.0325198000000000, -0.0185431500000000 ] - [ -0.0046371400000000, 0.0328532500000000, -0.0184038500000000 ] - [ 0.0044699000000000, 0.0320056200000000, 0.0185276500000000 ] - [ 0.0045180200000000, 0.0326415500000000, 0.0182893900000000 ] - [ 0.0044242800000000, 0.0332439200000000, 0.0183770700000000 ] - [ 0.0051088400000000, 0.0329047800000000, 0.0185585000000000 ] - [ -0.0592088300000000, 0.0052174600000000, 0.0032748100000000 ] - [ -0.0594273400000000, 0.0052290200000000, 0.0032733300000000 ] - [ -0.0594882000000000, 0.0051764100000000, 0.0034626100000000 ] - [ -0.0594454300000000, 0.0051266600000000, 0.0036274100000000 ] - [ 0.0638224600000000, -0.0399582600000000, -0.0075237500000000 ] - [ 0.0594078400000000, 0.0053946000000000, -0.0032949100000000 ] - [ 0.0591612700000000, 0.0050990900000000, -0.0034514500000000 ] - [ 0.0593973800000000, 0.0052753600000000, -0.0033232700000000 ] - [ 0.0591605300000000, -0.0053272200000000, -0.0028905800000000 ] - [ 0.0593079900000000, -0.0053061700000000, -0.0033150900000000 ] - [ 0.0593158100000000, -0.0051722300000000, -0.0033532100000000 ] - [ 0.0593585500000000, -0.0051902700000000, -0.0033390500000000 ] - [ -0.0593112900000000, -0.0051912800000000, 0.0034337400000000 ] - [ -0.0596354900000000, -0.0049499100000000, 0.0032908500000000 ] - [ -0.0588924000000000, -0.0055798100000000, 0.0032183400000000 ] - [ -0.0605073300000000, -0.0060591200000000, 0.0030442000000000 ] - [ -0.0130350400000000, -0.0524698900000000, 0.0071549500000000 ] - [ -0.0122107000000000, -0.0525131200000000, 0.0075899700000000 ] - [ -0.0119431300000000, -0.0521499200000000, 0.0077079100000000 ] - [ -0.0120405000000000, -0.0520999000000000, 0.0077304400000000 ] - [ 0.0119465300000000, -0.0523439400000000, -0.0078177200000000 ] - [ 0.0120197600000000, -0.0521610800000000, -0.0077497900000000 ] - [ 0.0122202700000000, -0.0522864600000000, -0.0080267300000000 ] - [ 0.0121262900000000, -0.0523170400000000, -0.0076871100000000 ] - [ 0.0120577900000000, 0.0525136700000000, -0.0080248800000000 ] - [ 0.0119336400000000, 0.0522585100000000, -0.0078284900000000 ] - [ 0.0232584400000000, 0.0087066600000000, -0.0236733500000000 ] - [ 0.0121191200000000, 0.0521184500000000, -0.0075634200000000 ] - [ -0.0009648200000000, -0.0016340100000000, 0.0004660100000000 ] - [ 0.0002473400000000, -0.0001090700000000, -0.0000734400000000 ] - [ 0.0002166000000000, -0.0005258500000000, 0.0004961300000000 ] - [ 0.0002933700000000, 0.0001295200000000, -0.0001451100000000 ] - [ 0.0002826700000000, -0.0002132300000000, 0.0000896500000000 ] - [ 0.0000772400000000, 0.0000477900000000, 0.0001129000000000 ] - [ -0.0002045000000000, 0.0000272800000000, -0.0000098900000000 ] - [ 0.0001066300000000, 0.0000676700000000, 0.0000433900000000 ] - [ -0.0165122900000000, 0.0899892700000000, 0.0093170700000000 ] - [ -0.0014639300000000, -0.0097986900000000, -0.0061234500000000 ] - [ -0.0014345500000000, -0.0097613600000000, -0.0061561300000000 ] - [ -0.0014172500000000, -0.0097334000000000, -0.0060855000000000 ] - [ -0.0015362600000000, 0.0098330800000000, -0.0059881700000000 ] - [ -0.0014624600000000, 0.0097461400000000, -0.0061000000000000 ] - [ -0.0013894400000000, 0.0096607100000000, -0.0062055500000000 ] - [ -0.0014075000000000, 0.0097381900000000, -0.0061317700000000 ] - [ 0.0014592900000000, 0.0097796800000000, 0.0061433400000000 ] - [ 0.0014136900000000, 0.0096575100000000, 0.0061430000000000 ] - [ 0.0019655100000000, 0.0101104400000000, 0.0062873600000000 ] - [ 0.0014437100000000, 0.0101663600000000, 0.0061832800000000 ] - [ 0.0127699700000000, 0.0199338200000000, -0.0000393300000000 ] - [ 0.0128172000000000, 0.0200648900000000, 0.0002371200000000 ] - [ 0.0128588300000000, 0.0201168800000000, 0.0002100700000000 ] - [ 0.0128693900000000, 0.0200325900000000, 0.0002330500000000 ] - [ -0.0128574700000000, 0.0200289100000000, -0.0002305900000000 ] - [ -0.0128882100000000, 0.0200037500000000, -0.0002565300000000 ] - [ -0.0166171700000000, 0.0164059000000000, 0.0058275200000000 ] - [ -0.0128774000000000, 0.0200296200000000, -0.0001960200000000 ] - [ -0.0129139900000000, -0.0200006100000000, -0.0001971200000000 ] - [ -0.0128944000000000, -0.0200465000000000, -0.0002011200000000 ] - [ -0.0120799600000000, -0.0204221500000000, -0.0015423100000000 ] - [ -0.0128496200000000, -0.0200539200000000, -0.0002678800000000 ] - [ 0.0128220400000000, -0.0200130100000000, 0.0002396600000000 ] - [ 0.0178237500000000, -0.0210439100000000, 0.0043188000000000 ] - [ 0.0129732800000000, -0.0200822500000000, 0.0002231600000000 ] - [ 0.0128926300000000, -0.0200696800000000, 0.0002245500000000 ] - [ 0.0014661100000000, -0.0097323200000000, 0.0061140500000000 ] - [ 0.0014548000000000, -0.0097593400000000, 0.0061789600000000 ] - [ 0.0014389100000000, -0.0097069700000000, 0.0061106400000000 ] - [ 0.0014120100000000, -0.0097477700000000, 0.0061308600000000 ] - [ -0.0044378500000000, 0.0225611400000000, -0.0145533000000000 ] - [ -0.0043235800000000, 0.0227644800000000, -0.0146210600000000 ] - [ -0.0043194100000000, 0.0231862200000000, -0.0145907100000000 ] - [ -0.0043559400000000, 0.0229273100000000, -0.0147218800000000 ] - [ -0.0043035600000000, -0.0228532200000000, -0.0146022100000000 ] - [ -0.0041620800000000, -0.0237233600000000, -0.0138370700000000 ] - [ -0.0042672700000000, -0.0229672400000000, -0.0144479300000000 ] - [ -0.0071633800000000, -0.0253932200000000, -0.0164337600000000 ] - [ 0.0039870600000000, -0.0214837400000000, 0.0144847200000000 ] - [ 0.0044250500000000, -0.0225646100000000, 0.0145518900000000 ] - [ 0.0042188200000000, -0.0229794400000000, 0.0145546400000000 ] - [ 0.0043837700000000, -0.0230817800000000, 0.0144680800000000 ] - [ 0.0069039500000000, 0.0214349500000000, 0.0114492800000000 ] - [ 0.0040834400000000, 0.0226201500000000, 0.0142627000000000 ] - [ 0.0043428900000000, 0.0226312200000000, 0.0146993400000000 ] - [ 0.0043096300000000, 0.0228385800000000, 0.0145997600000000 ]- atom: 57 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0051109200000000, -0.0313296500000000, 0.0195876500000000 ] - [ 0.0047249700000000, -0.0324604000000000, 0.0185132300000000 ] - [ 0.0047424100000000, -0.0323869000000000, 0.0184816200000000 ] - [ 0.0047351100000000, -0.0324860700000000, 0.0184350200000000 ] - [ -0.0120061500000000, 0.0523295600000000, 0.0074592500000000 ] - [ -0.0116129200000000, 0.0523840900000000, 0.0078517000000000 ] - [ -0.0120366600000000, 0.0521818900000000, 0.0078014400000000 ] - [ -0.0119846800000000, 0.0522296500000000, 0.0077264500000000 ] - [ -0.0049347400000000, -0.0325794800000000, -0.0183959600000000 ] - [ -0.0048149300000000, -0.0325326300000000, -0.0182447300000000 ] - [ -0.0041546900000000, -0.0330046900000000, -0.0186432100000000 ] - [ -0.0049275500000000, -0.0324641000000000, -0.0183275800000000 ] - [ -0.0047450200000000, 0.0325387700000000, -0.0183721500000000 ] - [ -0.0047890100000000, 0.0325318600000000, -0.0184610800000000 ] - [ -0.0043055000000000, 0.0325349100000000, -0.0183371800000000 ] - [ -0.0049834200000000, 0.0326007800000000, -0.0182674900000000 ] - [ 0.0049842800000000, 0.0326809100000000, 0.0181664900000000 ] - [ 0.0046230100000000, 0.0325862800000000, 0.0184051200000000 ] - [ 0.0048676000000000, 0.0329097900000000, 0.0181570700000000 ] - [ 0.0044758800000000, 0.0323115400000000, 0.0183329600000000 ] - [ -0.0593546700000000, 0.0051402000000000, 0.0032679700000000 ] - [ -0.0592541600000000, 0.0052037100000000, 0.0033487300000000 ] - [ -0.0595934400000000, 0.0052699500000000, 0.0034584100000000 ] - [ -0.0591329500000000, 0.0052648800000000, 0.0030797300000000 ] - [ 0.0568549600000000, 0.0139725100000000, -0.0005168200000000 ] - [ 0.0593145300000000, 0.0051997500000000, -0.0032459800000000 ] - [ 0.0593266600000000, 0.0051744400000000, -0.0032033900000000 ] - [ 0.0594319600000000, 0.0051181800000000, -0.0033003600000000 ] - [ 0.0570532100000000, -0.0054474200000000, -0.0008517200000000 ] - [ 0.0595081500000000, -0.0052688000000000, -0.0032562500000000 ] - [ 0.0593381000000000, -0.0052019100000000, -0.0033308900000000 ] - [ 0.0593210500000000, -0.0051563700000000, -0.0032632400000000 ] - [ -0.0594900700000000, -0.0050592000000000, 0.0034281100000000 ] - [ -0.0592787400000000, -0.0051975500000000, 0.0035038500000000 ] - [ -0.0593597600000000, -0.0047978900000000, 0.0030424600000000 ] - [ -0.0599450900000000, -0.0063216400000000, 0.0027843900000000 ] - [ -0.0119737100000000, -0.0525741900000000, 0.0074660500000000 ] - [ -0.0121130000000000, -0.0520235900000000, 0.0079299100000000 ] - [ -0.0116777900000000, -0.0525419500000000, 0.0079585900000000 ] - [ -0.0119247500000000, -0.0521713900000000, 0.0078197900000000 ] - [ 0.0119919000000000, -0.0519637100000000, -0.0077282200000000 ] - [ 0.0119716500000000, -0.0522078400000000, -0.0078388800000000 ] - [ 0.0119991900000000, -0.0525528000000000, -0.0081683700000000 ] - [ 0.0121568800000000, -0.0521569100000000, -0.0077496800000000 ] - [ 0.0119254300000000, 0.0522130000000000, -0.0078131500000000 ] - [ 0.0119844500000000, 0.0523521400000000, -0.0076973400000000 ] - [ 0.0085238300000000, 0.0703657100000000, 0.0007128500000000 ] - [ 0.0121323200000000, 0.0521785700000000, -0.0077159600000000 ] - [ -0.0000692400000000, -0.0014427400000000, 0.0003236900000000 ] - [ -0.0000017600000000, -0.0001631400000000, -0.0003136200000000 ] - [ -0.0016998000000000, 0.0005686900000000, -0.0006338900000000 ] - [ 0.0000278700000000, 0.0002581200000000, 0.0000454800000000 ] - [ 0.0013222800000000, -0.0015051800000000, -0.0009535400000000 ] - [ -0.0002622900000000, -0.0001445200000000, -0.0003313200000000 ] - [ -0.0000189200000000, -0.0000151700000000, -0.0000956000000000 ] - [ 0.0000555300000000, 0.0000084500000000, -0.0000011000000000 ] - [ 0.0118228400000000, -0.0301952600000000, -0.0288044200000000 ] - [ -0.0013910300000000, -0.0097529000000000, -0.0061573100000000 ] - [ -0.0014172500000000, -0.0097153400000000, -0.0061064500000000 ] - [ -0.0014407100000000, -0.0097711100000000, -0.0061738300000000 ] - [ -0.0012991400000000, 0.0099072600000000, -0.0063071900000000 ] - [ -0.0014886800000000, 0.0097487600000000, -0.0061306900000000 ] - [ -0.0014589500000000, 0.0096501400000000, -0.0060244000000000 ] - [ -0.0014893700000000, 0.0097311100000000, -0.0061803700000000 ] - [ 0.0014818800000000, 0.0097520500000000, 0.0061075200000000 ] - [ 0.0014003000000000, 0.0097096400000000, 0.0061552000000000 ] - [ -0.0001845400000000, 0.0098716500000000, 0.0060321400000000 ] - [ 0.0015850700000000, 0.0097019400000000, 0.0060967800000000 ] - [ 0.0132921300000000, 0.0203895100000000, 0.0005343900000000 ] - [ 0.0127704900000000, 0.0200845600000000, 0.0001496200000000 ] - [ 0.0128941200000000, 0.0199552400000000, 0.0001299900000000 ] - [ 0.0128768900000000, 0.0200486400000000, 0.0002161900000000 ] - [ -0.0129433000000000, 0.0199009300000000, -0.0002301900000000 ] - [ -0.0128648500000000, 0.0200396800000000, -0.0002445300000000 ] - [ -0.0171950700000000, 0.0139774200000000, 0.0065897100000000 ] - [ -0.0128580200000000, 0.0200233900000000, -0.0002137100000000 ] - [ -0.0128817700000000, -0.0200653800000000, -0.0002745100000000 ] - [ -0.0128495000000000, -0.0200668300000000, -0.0002492400000000 ] - [ -0.0132370900000000, -0.0197477600000000, 0.0004380000000000 ] - [ -0.0128594500000000, -0.0199523600000000, -0.0002375000000000 ] - [ 0.0127215400000000, -0.0201322900000000, 0.0002832200000000 ] - [ 0.0140082900000000, -0.0206856700000000, 0.0001730700000000 ] - [ 0.0128605300000000, -0.0200826600000000, 0.0002771800000000 ] - [ 0.0129033500000000, -0.0199746600000000, 0.0002115400000000 ] - [ 0.0014281800000000, -0.0097520200000000, 0.0061408800000000 ] - [ 0.0014354300000000, -0.0097301200000000, 0.0061211000000000 ] - [ 0.0014518400000000, -0.0097695900000000, 0.0061529500000000 ] - [ 0.0014420400000000, -0.0096855700000000, 0.0061232200000000 ] - [ -0.0043220500000000, 0.0229294300000000, -0.0145728900000000 ] - [ -0.0043109000000000, 0.0228168900000000, -0.0144650600000000 ] - [ -0.0034360500000000, 0.0224590600000000, -0.0145517100000000 ] - [ -0.0048510400000000, 0.0228000000000000, -0.0145784700000000 ] - [ -0.0044673600000000, -0.0228919100000000, -0.0148042100000000 ] - [ -0.0044189700000000, -0.0226860400000000, -0.0146286000000000 ] - [ -0.0042520900000000, -0.0225548000000000, -0.0146679100000000 ] - [ -0.0030064800000000, -0.0220705800000000, -0.0138772700000000 ] - [ 0.0025703400000000, -0.0247370300000000, 0.0177703900000000 ] - [ 0.0046483900000000, -0.0228700200000000, 0.0147522500000000 ] - [ 0.0043490300000000, -0.0228647400000000, 0.0144118700000000 ] - [ 0.0042990000000000, -0.0226745600000000, 0.0146918100000000 ] - [ 0.0034972800000000, 0.0261866900000000, 0.0142801300000000 ] - [ 0.0044328400000000, 0.0226129700000000, 0.0145217500000000 ] - [ 0.0042771300000000, 0.0224539500000000, 0.0143940400000000 ] - [ 0.0044160500000000, 0.0227278000000000, 0.0146961600000000 ]- atom: 57 displacement: [ 0.0051279459638690, 0.0000000000000000, -0.0085851132893887 ] forces: - [ 0.0044419400000000, -0.0336496200000000, 0.0171934000000000 ] - [ 0.0047757100000000, -0.0325695200000000, 0.0183523300000000 ] - [ 0.0047656700000000, -0.0326223900000000, 0.0183511300000000 ] - [ 0.0047766000000000, -0.0325264900000000, 0.0183767900000000 ] - [ -0.0119715000000000, 0.0521959700000000, 0.0080906800000000 ] - [ -0.0124302100000000, 0.0520234100000000, 0.0076524700000000 ] - [ -0.0119613200000000, 0.0523081600000000, 0.0077358200000000 ] - [ -0.0119998700000000, 0.0522640400000000, 0.0078203700000000 ] - [ -0.0045744900000000, -0.0324275800000000, -0.0184005600000000 ] - [ -0.0047177000000000, -0.0324700600000000, -0.0185252600000000 ] - [ -0.0053471600000000, -0.0320191700000000, -0.0181750700000000 ] - [ -0.0045882800000000, -0.0325436500000000, -0.0184814900000000 ] - [ -0.0047681600000000, 0.0324750300000000, -0.0184586700000000 ] - [ -0.0047258500000000, 0.0324799800000000, -0.0183532500000000 ] - [ -0.0052349800000000, 0.0324726700000000, -0.0184434900000000 ] - [ -0.0045167400000000, 0.0324394000000000, -0.0186004600000000 ] - [ 0.0045293600000000, 0.0323361000000000, 0.0186277000000000 ] - [ 0.0049091800000000, 0.0324113300000000, 0.0183596700000000 ] - [ 0.0046598600000000, 0.0320825600000000, 0.0186653800000000 ] - [ 0.0050331100000000, 0.0327022800000000, 0.0184746500000000 ] - [ -0.0593294000000000, 0.0053212300000000, 0.0033868900000000 ] - [ -0.0594080900000000, 0.0052567600000000, 0.0033130600000000 ] - [ -0.0590440600000000, 0.0051833900000000, 0.0031953900000000 ] - [ -0.0595843300000000, 0.0052434100000000, 0.0035817000000000 ] - [ 0.0618531400000000, -0.0035235000000000, -0.0062831300000000 ] - [ 0.0593271400000000, 0.0052417700000000, -0.0034079100000000 ] - [ 0.0593644900000000, 0.0053005100000000, -0.0034449500000000 ] - [ 0.0592462400000000, 0.0053487800000000, -0.0033638200000000 ] - [ 0.0616269300000000, -0.0050104300000000, -0.0058420200000000 ] - [ 0.0592144100000000, -0.0052332900000000, -0.0034020600000000 ] - [ 0.0593413600000000, -0.0052682800000000, -0.0033266300000000 ] - [ 0.0593388700000000, -0.0053103400000000, -0.0033957100000000 ] - [ -0.0591697300000000, -0.0054017800000000, 0.0032329700000000 ] - [ -0.0593559000000000, -0.0052420300000000, 0.0031500000000000 ] - [ -0.0593285100000000, -0.0056803800000000, 0.0036157500000000 ] - [ -0.0587317100000000, -0.0041536200000000, 0.0038772200000000 ] - [ -0.0120139900000000, -0.0519606000000000, 0.0080917000000000 ] - [ -0.0118588300000000, -0.0525208100000000, 0.0076443600000000 ] - [ -0.0123174000000000, -0.0519551500000000, 0.0075923800000000 ] - [ -0.0120685100000000, -0.0523231900000000, 0.0077308300000000 ] - [ 0.0120086500000000, -0.0525237800000000, -0.0078114000000000 ] - [ 0.0120181500000000, -0.0522953500000000, -0.0077087600000000 ] - [ 0.0119725200000000, -0.0519740300000000, -0.0073865000000000 ] - [ 0.0118843100000000, -0.0522465000000000, -0.0077567600000000 ] - [ 0.0120584800000000, 0.0523175900000000, -0.0077499600000000 ] - [ 0.0119852800000000, 0.0521948100000000, -0.0078769300000000 ] - [ 0.0154429500000000, 0.0337105500000000, -0.0162836600000000 ] - [ 0.0118670400000000, 0.0523222900000000, -0.0078389800000000 ] - [ 0.0000654500000000, 0.0014556800000000, -0.0003267500000000 ] - [ -0.0000017500000000, 0.0001601000000000, 0.0003108400000000 ] - [ 0.0017048200000000, -0.0005415900000000, 0.0006052400000000 ] - [ -0.0000326600000000, -0.0002562100000000, -0.0000370700000000 ] - [ -0.0013550700000000, 0.0014933600000000, 0.0009496400000000 ] - [ 0.0002650600000000, 0.0001425900000000, 0.0003376200000000 ] - [ 0.0000284100000000, 0.0000144500000000, 0.0000923000000000 ] - [ -0.0000653600000000, -0.0000022100000000, -0.0000020700000000 ] - [ -0.0147960600000000, 0.0113548000000000, 0.0166608300000000 ] - [ -0.0014943700000000, -0.0097263400000000, -0.0061015700000000 ] - [ -0.0014644900000000, -0.0097707900000000, -0.0061506300000000 ] - [ -0.0014486500000000, -0.0097170600000000, -0.0060951900000000 ] - [ -0.0015811900000000, 0.0095762400000000, -0.0059461000000000 ] - [ -0.0013916600000000, 0.0097142100000000, -0.0061229000000000 ] - [ -0.0014209500000000, 0.0098280800000000, -0.0062296700000000 ] - [ -0.0013928700000000, 0.0097613600000000, -0.0060810400000000 ] - [ 0.0014042200000000, 0.0097358500000000, 0.0061520400000000 ] - [ 0.0014861400000000, 0.0097681000000000, 0.0061068200000000 ] - [ 0.0031096300000000, 0.0096116200000000, 0.0062436000000000 ] - [ 0.0012746700000000, 0.0097815000000000, 0.0061682900000000 ] - [ 0.0124691200000000, 0.0196773600000000, -0.0000754000000000 ] - [ 0.0129718200000000, 0.0199763000000000, 0.0003130000000000 ] - [ 0.0128527900000000, 0.0201093700000000, 0.0003285000000000 ] - [ 0.0128657500000000, 0.0200113100000000, 0.0002416300000000 ] - [ -0.0128078700000000, 0.0201664500000000, -0.0002216500000000 ] - [ -0.0128872300000000, 0.0200227900000000, -0.0002074500000000 ] - [ -0.0087216300000000, 0.0257815800000000, -0.0067918200000000 ] - [ -0.0128939700000000, 0.0200504600000000, -0.0002204000000000 ] - [ -0.0128612600000000, -0.0200007700000000, -0.0001856800000000 ] - [ -0.0128924800000000, -0.0199920400000000, -0.0002093300000000 ] - [ -0.0125211800000000, -0.0203270800000000, -0.0008977100000000 ] - [ -0.0128851300000000, -0.0201103900000000, -0.0002202100000000 ] - [ 0.0130274300000000, -0.0199302600000000, 0.0001739600000000 ] - [ 0.0117686600000000, -0.0193883900000000, 0.0002884900000000 ] - [ 0.0128849800000000, -0.0199881700000000, 0.0001790100000000 ] - [ 0.0128473600000000, -0.0200948400000000, 0.0002352900000000 ] - [ 0.0014521900000000, -0.0097256100000000, 0.0061120000000000 ] - [ 0.0014444100000000, -0.0097633600000000, 0.0061361500000000 ] - [ 0.0014322700000000, -0.0097201800000000, 0.0061004800000000 ] - [ 0.0014400400000000, -0.0097814400000000, 0.0061328200000000 ] - [ -0.0044240800000000, 0.0227076100000000, -0.0145694100000000 ] - [ -0.0044396400000000, 0.0228218200000000, -0.0146742400000000 ] - [ -0.0052922100000000, 0.0231706400000000, -0.0145759900000000 ] - [ -0.0039044200000000, 0.0228406200000000, -0.0145557700000000 ] - [ -0.0042789100000000, -0.0227453800000000, -0.0143453500000000 ] - [ -0.0043245500000000, -0.0229700400000000, -0.0145005600000000 ] - [ -0.0045032700000000, -0.0230926600000000, -0.0144768500000000 ] - [ -0.0056969800000000, -0.0235606200000000, -0.0152611200000000 ] - [ 0.0062580800000000, -0.0208144400000000, 0.0111745400000000 ] - [ 0.0041101100000000, -0.0227659100000000, 0.0143875200000000 ] - [ 0.0044065400000000, -0.0227698800000000, 0.0147275700000000 ] - [ 0.0044512000000000, -0.0229653600000000, 0.0144487300000000 ] - [ 0.0052446200000000, 0.0194855700000000, 0.0148506300000000 ] - [ 0.0043179000000000, 0.0230236800000000, 0.0146276600000000 ] - [ 0.0044753500000000, 0.0231856100000000, 0.0147500900000000 ] - [ 0.0043262000000000, 0.0229114600000000, 0.0144514200000000 ]- atom: 69 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ 0.0151632500000000, -0.0257324200000000, 0.0180579600000000 ] - [ 0.0043140700000000, -0.0324032900000000, 0.0185414600000000 ] - [ 0.0047739000000000, -0.0326026600000000, 0.0184490600000000 ] - [ 0.0048258200000000, -0.0324948800000000, 0.0183777200000000 ] - [ -0.0116629800000000, 0.0525753900000000, 0.0071170700000000 ] - [ -0.0120736000000000, 0.0522792000000000, 0.0077419900000000 ] - [ -0.0120630600000000, 0.0521879100000000, 0.0077665700000000 ] - [ -0.0119100400000000, 0.0523455600000000, 0.0078760600000000 ] - [ -0.0057180600000000, -0.0354448200000000, -0.0164660200000000 ] - [ -0.0046902600000000, -0.0325147700000000, -0.0184028100000000 ] - [ -0.0049901400000000, -0.0326831800000000, -0.0182735600000000 ] - [ -0.0047811100000000, -0.0325060100000000, -0.0183778400000000 ] - [ -0.0047799500000000, 0.0324631500000000, -0.0184598200000000 ] - [ -0.0047818800000000, 0.0324944000000000, -0.0183548100000000 ] - [ -0.0050546500000000, 0.0324202700000000, -0.0182535800000000 ] - [ -0.0048221800000000, 0.0328712900000000, -0.0185957900000000 ] - [ 0.0048398900000000, 0.0320383700000000, 0.0187467100000000 ] - [ 0.0048874100000000, 0.0323622200000000, 0.0181276100000000 ] - [ 0.0047982600000000, 0.0323794900000000, 0.0183341200000000 ] - [ 0.0047461200000000, 0.0325554500000000, 0.0184238500000000 ] - [ -0.0593649400000000, 0.0051194900000000, 0.0032534000000000 ] - [ -0.0593569300000000, 0.0052864400000000, 0.0033227300000000 ] - [ -0.0593030600000000, 0.0054863100000000, 0.0032300300000000 ] - [ -0.0597528600000000, 0.0053909500000000, 0.0034805400000000 ] - [ 0.0594971700000000, 0.0054165100000000, -0.0028159700000000 ] - [ 0.0592912000000000, 0.0048492600000000, -0.0035214800000000 ] - [ 0.0594301600000000, 0.0052294200000000, -0.0033805100000000 ] - [ 0.0592242100000000, 0.0052287300000000, -0.0033531900000000 ] - [ 0.0592140000000000, -0.0051813500000000, -0.0033367700000000 ] - [ 0.0654919000000000, -0.0100144900000000, 0.0054134200000000 ] - [ 0.0594661900000000, -0.0051783200000000, -0.0033487500000000 ] - [ 0.0592547900000000, -0.0052660500000000, -0.0032823400000000 ] - [ -0.0593760100000000, -0.0053689400000000, 0.0033787200000000 ] - [ -0.0593564300000000, -0.0053222900000000, 0.0035586800000000 ] - [ -0.0593753800000000, -0.0055355500000000, 0.0032867400000000 ] - [ -0.0593957500000000, -0.0053681600000000, 0.0033969200000000 ] - [ -0.0099900000000000, -0.0519211800000000, -0.0000279100000000 ] - [ -0.0110505300000000, -0.0516123800000000, 0.0085499500000000 ] - [ -0.0120310300000000, -0.0521429200000000, 0.0077074600000000 ] - [ -0.0120226100000000, -0.0523620200000000, 0.0077357700000000 ] - [ 0.0120481100000000, -0.0520864400000000, -0.0077775000000000 ] - [ 0.0121453300000000, -0.0517022000000000, -0.0077914000000000 ] - [ 0.0115834900000000, -0.0529407100000000, -0.0073485200000000 ] - [ 0.0119641600000000, -0.0521835900000000, -0.0077918300000000 ] - [ 0.0121408900000000, 0.0521428000000000, -0.0077139400000000 ] - [ 0.0119178500000000, 0.0522146900000000, -0.0078451300000000 ] - [ 0.0120623300000000, 0.0521579500000000, -0.0078199100000000 ] - [ 0.0118877500000000, 0.0522840100000000, -0.0077769900000000 ] - [ -0.0006026700000000, 0.0009932100000000, -0.0014197600000000 ] - [ 0.0000955400000000, 0.0000787000000000, 0.0000742100000000 ] - [ -0.0000605200000000, -0.0000120800000000, 0.0000435900000000 ] - [ 0.0002073900000000, 0.0002113200000000, -0.0000403100000000 ] - [ 0.0010053400000000, 0.0011943600000000, -0.0009340400000000 ] - [ 0.0005381800000000, -0.0000250200000000, -0.0009830000000000 ] - [ -0.0000058400000000, -0.0000447300000000, -0.0001183800000000 ] - [ -0.0000555000000000, -0.0001860400000000, -0.0001684700000000 ] - [ -0.0015951600000000, -0.0096714900000000, -0.0057491800000000 ] - [ -0.0014260200000000, -0.0096710900000000, -0.0062384100000000 ] - [ -0.0014467900000000, -0.0097138300000000, -0.0061008700000000 ] - [ -0.0014209800000000, -0.0097496600000000, -0.0061145100000000 ] - [ -0.0012341000000000, 0.0097034100000000, -0.0061918200000000 ] - [ 0.0033074900000000, 0.0148148900000000, -0.0019355300000000 ] - [ -0.0014984400000000, 0.0098237700000000, -0.0061745800000000 ] - [ -0.0014415200000000, 0.0097592400000000, -0.0061011700000000 ] - [ 0.0014541800000000, 0.0098076100000000, 0.0061345100000000 ] - [ 0.0014277700000000, 0.0097515200000000, 0.0061459400000000 ] - [ 0.0014738300000000, 0.0089425600000000, 0.0057284200000000 ] - [ 0.0016133500000000, 0.0097242800000000, 0.0062513500000000 ] - [ -0.0165073200000000, 0.0184004500000000, -0.0010054400000000 ] - [ 0.0129087300000000, 0.0200494600000000, 0.0002931200000000 ] - [ 0.0127505200000000, 0.0200321800000000, 0.0001032700000000 ] - [ 0.0128680000000000, 0.0200282100000000, 0.0002631300000000 ] - [ -0.0130579100000000, 0.0204607000000000, -0.0003195200000000 ] - [ -0.0128560600000000, 0.0200634300000000, -0.0001989800000000 ] - [ -0.0130451300000000, 0.0212211900000000, 0.0001235300000000 ] - [ -0.0128720700000000, 0.0199641500000000, -0.0002434300000000 ] - [ -0.0128462700000000, -0.0199924800000000, -0.0002314600000000 ] - [ -0.0128852200000000, -0.0199827300000000, -0.0001520400000000 ] - [ -0.0128718400000000, -0.0199870500000000, -0.0002980000000000 ] - [ -0.0128883900000000, -0.0200582500000000, -0.0002618000000000 ] - [ 0.0132933300000000, -0.0198177400000000, -0.0003417300000000 ] - [ 0.0128426100000000, -0.0200225900000000, 0.0002682700000000 ] - [ 0.0128710000000000, -0.0200622400000000, 0.0002091900000000 ] - [ 0.0128923500000000, -0.0200167700000000, 0.0002244500000000 ] - [ 0.0036825700000000, -0.0133525400000000, 0.0025935500000000 ] - [ 0.0014455100000000, -0.0097472600000000, 0.0061559800000000 ] - [ 0.0014795800000000, -0.0097452100000000, 0.0060777200000000 ] - [ 0.0013976500000000, -0.0097398900000000, 0.0061096000000000 ] - [ -0.0045581100000000, 0.0227691600000000, -0.0147237400000000 ] - [ -0.0043787500000000, 0.0227934300000000, -0.0146099400000000 ] - [ -0.0062510200000000, 0.0219882400000000, -0.0155919700000000 ] - [ -0.0039329600000000, 0.0229207200000000, -0.0146890700000000 ] - [ -0.0042887100000000, -0.0228792300000000, -0.0147465200000000 ] - [ -0.0043779200000000, -0.0229145400000000, -0.0146946500000000 ] - [ -0.0042584000000000, -0.0229744500000000, -0.0145210700000000 ] - [ -0.0043275600000000, -0.0230641200000000, -0.0145727100000000 ] - [ 0.0045970700000000, -0.0228918000000000, 0.0145010000000000 ] - [ 0.0025956400000000, -0.0228159900000000, 0.0157602400000000 ] - [ 0.0043385700000000, -0.0227486300000000, 0.0146422300000000 ] - [ 0.0044110100000000, -0.0228225600000000, 0.0145477400000000 ] - [ 0.0076629300000000, 0.0200849200000000, 0.0159603800000000 ] - [ 0.0076461100000000, 0.0241896800000000, 0.0142213400000000 ] - [ 0.0045509400000000, 0.0229109300000000, 0.0147279200000000 ] - [ 0.0043691800000000, 0.0228176200000000, 0.0145532700000000 ]- atom: 69 displacement: [ -0.0099999991765713, 0.0000000000000000, 0.0000040581489793 ] forces: - [ -0.0061062200000000, -0.0397111900000000, 0.0186408900000000 ] - [ 0.0051673200000000, -0.0326259500000000, 0.0183580000000000 ] - [ 0.0047209700000000, -0.0324269900000000, 0.0184591900000000 ] - [ 0.0047050800000000, -0.0325093400000000, 0.0184101600000000 ] - [ -0.0123211000000000, 0.0519611000000000, 0.0084680400000000 ] - [ -0.0119744700000000, 0.0521279100000000, 0.0077479300000000 ] - [ -0.0119760100000000, 0.0522221100000000, 0.0077353500000000 ] - [ -0.0120647500000000, 0.0521727200000000, 0.0076892300000000 ] - [ -0.0037610400000000, -0.0295968500000000, -0.0202986600000000 ] - [ -0.0048229600000000, -0.0324960100000000, -0.0184059800000000 ] - [ -0.0045203000000000, -0.0323372600000000, -0.0185492600000000 ] - [ -0.0047471900000000, -0.0324768100000000, -0.0183594300000000 ] - [ -0.0047215400000000, 0.0325800500000000, -0.0184394700000000 ] - [ -0.0047342600000000, 0.0325004600000000, -0.0184321600000000 ] - [ -0.0044800500000000, 0.0325787300000000, -0.0185342100000000 ] - [ -0.0046773000000000, 0.0321649000000000, -0.0182962100000000 ] - [ 0.0046730200000000, 0.0329755400000000, 0.0180376900000000 ] - [ 0.0046318800000000, 0.0326426400000000, 0.0186813400000000 ] - [ 0.0047127000000000, 0.0326362000000000, 0.0184989500000000 ] - [ 0.0047773800000000, 0.0324328800000000, 0.0183099500000000 ] - [ -0.0593851400000000, 0.0054008300000000, 0.0033908300000000 ] - [ -0.0592871700000000, 0.0051609200000000, 0.0033375600000000 ] - [ -0.0593491400000000, 0.0049682000000000, 0.0034305100000000 ] - [ -0.0589866000000000, 0.0051216800000000, 0.0031751000000000 ] - [ 0.0591580000000000, 0.0050411800000000, -0.0038574400000000 ] - [ 0.0593945000000000, 0.0056110200000000, -0.0031498700000000 ] - [ 0.0592611600000000, 0.0052515100000000, -0.0032630800000000 ] - [ 0.0593698700000000, 0.0051908000000000, -0.0033207400000000 ] - [ 0.0594342000000000, -0.0052642900000000, -0.0033144600000000 ] - [ 0.0534098800000000, -0.0006723900000000, -0.0118346200000000 ] - [ 0.0592840000000000, -0.0053458800000000, -0.0033031000000000 ] - [ 0.0593830400000000, -0.0051838300000000, -0.0033756400000000 ] - [ -0.0592836500000000, -0.0050878900000000, 0.0032790100000000 ] - [ -0.0593271600000000, -0.0051268800000000, 0.0030870700000000 ] - [ -0.0593176200000000, -0.0049532900000000, 0.0033668500000000 ] - [ -0.0592040600000000, -0.0050543700000000, 0.0032715100000000 ] - [ -0.0139519200000000, -0.0525881000000000, 0.0153775600000000 ] - [ -0.0129848900000000, -0.0529001100000000, 0.0069669600000000 ] - [ -0.0119805300000000, -0.0523325300000000, 0.0078331800000000 ] - [ -0.0118902500000000, -0.0522535800000000, 0.0078770800000000 ] - [ 0.0120004900000000, -0.0523172700000000, -0.0077257500000000 ] - [ 0.0118275300000000, -0.0528278700000000, -0.0077692500000000 ] - [ 0.0123850700000000, -0.0515858900000000, -0.0082068500000000 ] - [ 0.0120843600000000, -0.0521992300000000, -0.0077098300000000 ] - [ 0.0118401200000000, 0.0523798100000000, -0.0078497900000000 ] - [ 0.0120628200000000, 0.0522818600000000, -0.0077053000000000 ] - [ 0.0119418200000000, 0.0523139600000000, -0.0077169200000000 ] - [ 0.0120320800000000, 0.0523354300000000, -0.0078377400000000 ] - [ 0.0005895300000000, -0.0010005900000000, 0.0014118500000000 ] - [ -0.0000735600000000, -0.0000852400000000, -0.0000607500000000 ] - [ 0.0000664200000000, 0.0000175500000000, -0.0000477400000000 ] - [ -0.0002128500000000, -0.0002182600000000, 0.0000380600000000 ] - [ -0.0010287200000000, -0.0012148600000000, 0.0009231900000000 ] - [ -0.0005237300000000, 0.0000231900000000, 0.0009845600000000 ] - [ 0.0000125700000000, 0.0000289400000000, 0.0001205200000000 ] - [ 0.0000416600000000, 0.0001944200000000, 0.0001678600000000 ] - [ -0.0012936900000000, -0.0098418400000000, -0.0065180500000000 ] - [ -0.0014552000000000, -0.0097921900000000, -0.0060187600000000 ] - [ -0.0014373600000000, -0.0097549000000000, -0.0061523400000000 ] - [ -0.0014703400000000, -0.0097513400000000, -0.0061614900000000 ] - [ -0.0016540000000000, 0.0097913800000000, -0.0060705400000000 ] - [ -0.0060299100000000, 0.0048138300000000, -0.0101258000000000 ] - [ -0.0013842200000000, 0.0096383600000000, -0.0060753300000000 ] - [ -0.0014511200000000, 0.0097176000000000, -0.0061607300000000 ] - [ 0.0014291900000000, 0.0096996400000000, 0.0061318800000000 ] - [ 0.0014618300000000, 0.0097151700000000, 0.0061124700000000 ] - [ 0.0014062900000000, 0.0105303500000000, 0.0065270800000000 ] - [ 0.0012658300000000, 0.0097718000000000, 0.0060177600000000 ] - [ 0.0425466000000000, 0.0219960800000000, 0.0013124000000000 ] - [ 0.0128411200000000, 0.0200096500000000, 0.0001564500000000 ] - [ 0.0129892500000000, 0.0200290600000000, 0.0003526600000000 ] - [ 0.0128762800000000, 0.0200335700000000, 0.0002015200000000 ] - [ -0.0127100400000000, 0.0196157800000000, -0.0001171100000000 ] - [ -0.0128811600000000, 0.0200002500000000, -0.0002625300000000 ] - [ -0.0127094400000000, 0.0188377900000000, -0.0005924000000000 ] - [ -0.0128799500000000, 0.0200992600000000, -0.0002029100000000 ] - [ -0.0128885700000000, -0.0200617100000000, -0.0002461200000000 ] - [ -0.0128674200000000, -0.0200772200000000, -0.0003038500000000 ] - [ -0.0128832200000000, -0.0200856900000000, -0.0001541200000000 ] - [ -0.0128568600000000, -0.0199990700000000, -0.0001989300000000 ] - [ 0.0124645100000000, -0.0202448300000000, 0.0008020000000000 ] - [ 0.0128954200000000, -0.0200417300000000, 0.0001820900000000 ] - [ 0.0128893800000000, -0.0200151800000000, 0.0002352900000000 ] - [ 0.0128558900000000, -0.0200449500000000, 0.0002331000000000 ] - [ -0.0008309800000000, -0.0060138200000000, 0.0097632000000000 ] - [ 0.0014464300000000, -0.0097333700000000, 0.0060984700000000 ] - [ 0.0014051600000000, -0.0097539200000000, 0.0061767700000000 ] - [ 0.0014919400000000, -0.0097173800000000, 0.0061469600000000 ] - [ -0.0041932700000000, 0.0228656800000000, -0.0144162800000000 ] - [ -0.0043686800000000, 0.0228482000000000, -0.0145298100000000 ] - [ -0.0024983800000000, 0.0236487700000000, -0.0135474900000000 ] - [ -0.0048186900000000, 0.0227215800000000, -0.0144503500000000 ] - [ -0.0044531100000000, -0.0227558700000000, -0.0143943700000000 ] - [ -0.0043772800000000, -0.0227241900000000, -0.0144451800000000 ] - [ -0.0044949800000000, -0.0226583700000000, -0.0146274400000000 ] - [ -0.0044189500000000, -0.0225769200000000, -0.0145827800000000 ] - [ 0.0041426200000000, -0.0227536800000000, 0.0146436600000000 ] - [ 0.0061641800000000, -0.0228245600000000, 0.0133885700000000 ] - [ 0.0044130300000000, -0.0228826000000000, 0.0144928500000000 ] - [ 0.0043304800000000, -0.0228199600000000, 0.0145919700000000 ] - [ 0.0010003600000000, 0.0256101500000000, 0.0131601100000000 ] - [ 0.0011429900000000, 0.0214618300000000, 0.0148981600000000 ] - [ 0.0041989200000000, 0.0227211100000000, 0.0144163600000000 ] - [ 0.0043758300000000, 0.0228245500000000, 0.0146012100000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0134083200000000, -0.0300094700000000, 0.0185172100000000 ] - [ 0.0049045200000000, -0.0324084300000000, 0.0182533100000000 ] - [ 0.0052363600000000, -0.0326272600000000, 0.0182960400000000 ] - [ 0.0047809800000000, -0.0325643700000000, 0.0184202300000000 ] - [ -0.0124564600000000, 0.0514782300000000, 0.0075127200000000 ] - [ -0.0117989100000000, 0.0523200500000000, 0.0080101800000000 ] - [ -0.0120936000000000, 0.0521259900000000, 0.0076537100000000 ] - [ -0.0118720500000000, 0.0522129100000000, 0.0078159900000000 ] - [ -0.0052845800000000, -0.0256196400000000, -0.0246584700000000 ] - [ -0.0047212200000000, -0.0323773900000000, -0.0182783500000000 ] - [ -0.0040548100000000, -0.0304377600000000, -0.0176811200000000 ] - [ -0.0048554100000000, -0.0325573300000000, -0.0184374800000000 ] - [ -0.0048409100000000, 0.0323994100000000, -0.0182349400000000 ] - [ -0.0047904900000000, 0.0324999700000000, -0.0183780400000000 ] - [ -0.0048962600000000, 0.0323047800000000, -0.0181740600000000 ] - [ -0.0047360900000000, 0.0323298400000000, -0.0183366700000000 ] - [ 0.0046592900000000, 0.0328491900000000, 0.0184739500000000 ] - [ 0.0047724300000000, 0.0325809100000000, 0.0185261800000000 ] - [ 0.0047894800000000, 0.0324467000000000, 0.0182713600000000 ] - [ 0.0046969700000000, 0.0324344200000000, 0.0183470900000000 ] - [ -0.0595986800000000, 0.0060120900000000, 0.0034058500000000 ] - [ -0.0593812900000000, 0.0051665300000000, 0.0033878300000000 ] - [ -0.0590732700000000, 0.0055436100000000, 0.0029794200000000 ] - [ -0.0593498700000000, 0.0052160200000000, 0.0033774100000000 ] - [ 0.0592900200000000, 0.0053962600000000, -0.0034080400000000 ] - [ 0.0597200500000000, 0.0053837300000000, -0.0037101200000000 ] - [ 0.0594936900000000, 0.0052795900000000, -0.0032327800000000 ] - [ 0.0593216200000000, 0.0052142400000000, -0.0033033800000000 ] - [ 0.0594911800000000, -0.0051777100000000, -0.0033710200000000 ] - [ 0.0537209300000000, -0.0063834700000000, -0.0089257500000000 ] - [ 0.0593537100000000, -0.0052923600000000, -0.0033489900000000 ] - [ 0.0594940900000000, -0.0052558300000000, -0.0033640500000000 ] - [ -0.0593615200000000, -0.0051890000000000, 0.0034887600000000 ] - [ -0.0595227500000000, -0.0050304500000000, 0.0029262400000000 ] - [ -0.0595073800000000, -0.0051561400000000, 0.0034547600000000 ] - [ -0.0594603000000000, -0.0053567600000000, 0.0033061300000000 ] - [ -0.0106005800000000, -0.0547240200000000, 0.0077434000000000 ] - [ -0.0120197700000000, -0.0518643000000000, 0.0076311000000000 ] - [ -0.0121128000000000, -0.0522772800000000, 0.0078271500000000 ] - [ -0.0119165400000000, -0.0521821500000000, 0.0077602600000000 ] - [ 0.0119615400000000, -0.0522728800000000, -0.0076879000000000 ] - [ 0.0117078600000000, -0.0511912200000000, -0.0079440600000000 ] - [ 0.0119158100000000, -0.0526410900000000, -0.0077385800000000 ] - [ 0.0120414200000000, -0.0531537400000000, -0.0079396500000000 ] - [ 0.0118406800000000, 0.0523513400000000, -0.0070156200000000 ] - [ 0.0119085000000000, 0.0522891200000000, -0.0078130200000000 ] - [ 0.0120207400000000, 0.0521738200000000, -0.0077919000000000 ] - [ 0.0119710000000000, 0.0524551900000000, -0.0077627400000000 ] - [ 0.0003280200000000, -0.0002741800000000, -0.0014985400000000 ] - [ 0.0001571200000000, -0.0001302200000000, 0.0003344000000000 ] - [ 0.0000835300000000, -0.0003961700000000, -0.0004663200000000 ] - [ 0.0001584100000000, -0.0002004300000000, 0.0000788300000000 ] - [ 0.0004825700000000, 0.0009324400000000, -0.0008625200000000 ] - [ -0.0002255300000000, 0.0004719000000000, 0.0002358500000000 ] - [ 0.0003265700000000, 0.0000642500000000, 0.0001250400000000 ] - [ -0.0002445500000000, -0.0000585300000000, -0.0002753200000000 ] - [ -0.0014868800000000, -0.0096428200000000, -0.0057366000000000 ] - [ -0.0014824300000000, -0.0097793600000000, -0.0060865800000000 ] - [ -0.0014363900000000, -0.0098311200000000, -0.0062209800000000 ] - [ -0.0014598000000000, -0.0097354600000000, -0.0061156400000000 ] - [ -0.0015615600000000, 0.0097110700000000, -0.0060834700000000 ] - [ 0.0010975100000000, 0.0107752700000000, -0.0038451700000000 ] - [ -0.0015133900000000, 0.0097917100000000, -0.0061217300000000 ] - [ -0.0013598400000000, 0.0097834000000000, -0.0061513800000000 ] - [ 0.0014525900000000, 0.0096994500000000, 0.0060999000000000 ] - [ 0.0014169300000000, 0.0097482200000000, 0.0060710100000000 ] - [ 0.0013698300000000, 0.0101426500000000, 0.0064221500000000 ] - [ 0.0014842700000000, 0.0097672200000000, 0.0062402200000000 ] - [ 0.0112603000000000, -0.0017520400000000, 0.0029006100000000 ] - [ 0.0128877100000000, 0.0199480700000000, 0.0002269100000000 ] - [ 0.0128749400000000, 0.0198721400000000, 0.0001443200000000 ] - [ 0.0128743500000000, 0.0200750600000000, 0.0002360800000000 ] - [ -0.0140643900000000, 0.0205086000000000, -0.0002048100000000 ] - [ -0.0128080600000000, 0.0200223400000000, -0.0002804500000000 ] - [ -0.0132888500000000, 0.0205089700000000, 0.0000334500000000 ] - [ -0.0129014900000000, 0.0200253100000000, -0.0002040600000000 ] - [ -0.0128372600000000, -0.0200615400000000, -0.0003267100000000 ] - [ -0.0128199000000000, -0.0198751700000000, -0.0000384200000000 ] - [ -0.0128230800000000, -0.0199958400000000, -0.0002532900000000 ] - [ -0.0129043000000000, -0.0198841400000000, -0.0003322000000000 ] - [ 0.0126568300000000, -0.0200733800000000, 0.0005340800000000 ] - [ 0.0128643100000000, -0.0200448300000000, 0.0002772500000000 ] - [ 0.0128904700000000, -0.0200443700000000, 0.0002636900000000 ] - [ 0.0128570700000000, -0.0200465300000000, 0.0002261400000000 ] - [ -0.0015256600000000, -0.0061090400000000, 0.0113643700000000 ] - [ 0.0014318800000000, -0.0097428300000000, 0.0061443800000000 ] - [ 0.0014009700000000, -0.0097364500000000, 0.0062602000000000 ] - [ 0.0014475400000000, -0.0097102100000000, 0.0061206500000000 ] - [ -0.0029971000000000, 0.0252681400000000, -0.0128383000000000 ] - [ -0.0044377500000000, 0.0228630500000000, -0.0147122800000000 ] - [ -0.0065114000000000, 0.0288014900000000, -0.0124250900000000 ] - [ -0.0042470600000000, 0.0229629400000000, -0.0146903000000000 ] - [ -0.0041736500000000, -0.0227970800000000, -0.0149259100000000 ] - [ -0.0045691900000000, -0.0229645100000000, -0.0147332100000000 ] - [ -0.0042788600000000, -0.0228000200000000, -0.0145826800000000 ] - [ -0.0043658100000000, -0.0226302600000000, -0.0146368800000000 ] - [ 0.0042764900000000, -0.0228208900000000, 0.0146219800000000 ] - [ 0.0052156100000000, -0.0225106600000000, 0.0132668000000000 ] - [ 0.0043274300000000, -0.0227439900000000, 0.0146751000000000 ] - [ 0.0043132300000000, -0.0228335900000000, 0.0146558800000000 ] - [ 0.0029745900000000, 0.0203899600000000, 0.0149260700000000 ] - [ 0.0047439400000000, 0.0223990400000000, 0.0141831600000000 ] - [ 0.0040090500000000, 0.0229554800000000, 0.0145842800000000 ] - [ 0.0044645200000000, 0.0230236000000000, 0.0145464700000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0041761900000000, -0.0350996800000000, 0.0182365500000000 ] - [ 0.0045953500000000, -0.0326131500000000, 0.0185903700000000 ] - [ 0.0042714400000000, -0.0323879900000000, 0.0185127700000000 ] - [ 0.0047331900000000, -0.0324533600000000, 0.0184026800000000 ] - [ -0.0115375200000000, 0.0530325800000000, 0.0080446100000000 ] - [ -0.0122072700000000, 0.0521552300000000, 0.0075217800000000 ] - [ -0.0119045400000000, 0.0523672600000000, 0.0078905400000000 ] - [ -0.0121317600000000, 0.0522625100000000, 0.0077190200000000 ] - [ -0.0043231900000000, -0.0388703400000000, -0.0124711200000000 ] - [ -0.0047971300000000, -0.0326353500000000, -0.0185268000000000 ] - [ -0.0054798700000000, -0.0346191500000000, -0.0191720800000000 ] - [ -0.0046469600000000, -0.0324691200000000, -0.0184107100000000 ] - [ -0.0046763000000000, 0.0326180500000000, -0.0185720900000000 ] - [ -0.0047205500000000, 0.0325155300000000, -0.0184499500000000 ] - [ -0.0046128700000000, 0.0327090400000000, -0.0186305800000000 ] - [ -0.0047688900000000, 0.0326938000000000, -0.0185047800000000 ] - [ 0.0048491000000000, 0.0321594700000000, 0.0183350500000000 ] - [ 0.0047486100000000, 0.0324350600000000, 0.0182785200000000 ] - [ 0.0047231900000000, 0.0325693400000000, 0.0185613900000000 ] - [ 0.0047993100000000, 0.0325854500000000, 0.0184994700000000 ] - [ -0.0590779500000000, 0.0044759500000000, 0.0032577300000000 ] - [ -0.0593027500000000, 0.0053149200000000, 0.0032706300000000 ] - [ -0.0596019000000000, 0.0048949300000000, 0.0036792500000000 ] - [ -0.0593454600000000, 0.0052709100000000, 0.0032768200000000 ] - [ 0.0593773800000000, 0.0050698400000000, -0.0032464100000000 ] - [ 0.0589399400000000, 0.0050822800000000, -0.0029395500000000 ] - [ 0.0591992200000000, 0.0052025200000000, -0.0034219600000000 ] - [ 0.0593902100000000, 0.0052739600000000, -0.0033514600000000 ] - [ 0.0591782300000000, -0.0052885300000000, -0.0032854800000000 ] - [ 0.0650375600000000, -0.0040206700000000, 0.0022859000000000 ] - [ 0.0593165000000000, -0.0051748100000000, -0.0033039500000000 ] - [ 0.0591917000000000, -0.0052196900000000, -0.0032864700000000 ] - [ -0.0593068400000000, -0.0052744400000000, 0.0031768200000000 ] - [ -0.0591406600000000, -0.0054306000000000, 0.0037238000000000 ] - [ -0.0591874000000000, -0.0053331800000000, 0.0032002800000000 ] - [ -0.0592480800000000, -0.0051382600000000, 0.0033538000000000 ] - [ -0.0133789700000000, -0.0497899600000000, 0.0078385900000000 ] - [ -0.0119645000000000, -0.0526463400000000, 0.0079260000000000 ] - [ -0.0118968300000000, -0.0521836300000000, 0.0077015100000000 ] - [ -0.0121001000000000, -0.0522750200000000, 0.0077629600000000 ] - [ 0.0120345400000000, -0.0522229700000000, -0.0078620000000000 ] - [ 0.0123014300000000, -0.0532914500000000, -0.0075894700000000 ] - [ 0.0120735200000000, -0.0518579700000000, -0.0078069000000000 ] - [ 0.0119747000000000, -0.0512871400000000, -0.0075816600000000 ] - [ 0.0121391100000000, 0.0521604000000000, -0.0085374800000000 ] - [ 0.0120775300000000, 0.0522226800000000, -0.0077389100000000 ] - [ 0.0119876100000000, 0.0522869300000000, -0.0077332600000000 ] - [ 0.0120421500000000, 0.0519962600000000, -0.0077640100000000 ] - [ -0.0003331000000000, 0.0002645900000000, 0.0015332600000000 ] - [ -0.0001558900000000, 0.0001338300000000, -0.0003306100000000 ] - [ -0.0000896300000000, 0.0004057000000000, 0.0004719900000000 ] - [ -0.0001570900000000, 0.0002010700000000, -0.0000777000000000 ] - [ -0.0004979200000000, -0.0009472400000000, 0.0008605300000000 ] - [ 0.0002308700000000, -0.0004960200000000, -0.0002293600000000 ] - [ -0.0003113400000000, -0.0000637600000000, -0.0001241600000000 ] - [ 0.0002323600000000, 0.0000658300000000, 0.0002684400000000 ] - [ -0.0013963000000000, -0.0098369300000000, -0.0065191700000000 ] - [ -0.0014028800000000, -0.0097005300000000, -0.0061681600000000 ] - [ -0.0014442300000000, -0.0096488100000000, -0.0060327500000000 ] - [ -0.0014232300000000, -0.0097464300000000, -0.0061419200000000 ] - [ -0.0013199900000000, 0.0097706300000000, -0.0061738000000000 ] - [ -0.0038837100000000, 0.0087332700000000, -0.0083221400000000 ] - [ -0.0013732000000000, 0.0096779500000000, -0.0061344900000000 ] - [ -0.0015252300000000, 0.0096949300000000, -0.0061019300000000 ] - [ 0.0014310300000000, 0.0097799800000000, 0.0061585200000000 ] - [ 0.0014661100000000, 0.0097300100000000, 0.0061859600000000 ] - [ 0.0015134500000000, 0.0093380100000000, 0.0058303600000000 ] - [ 0.0013999900000000, 0.0097148100000000, 0.0060162100000000 ] - [ 0.0148515700000000, 0.0413635400000000, -0.0024376500000000 ] - [ 0.0128598800000000, 0.0201174600000000, 0.0002251200000000 ] - [ 0.0128743100000000, 0.0201889200000000, 0.0003067700000000 ] - [ 0.0128757400000000, 0.0199853300000000, 0.0002157000000000 ] - [ -0.0116923700000000, 0.0195612800000000, -0.0002476400000000 ] - [ -0.0129423100000000, 0.0200385500000000, -0.0001720200000000 ] - [ -0.0124544800000000, 0.0195577300000000, -0.0004829000000000 ] - [ -0.0128427600000000, 0.0200327000000000, -0.0002502000000000 ] - [ -0.0129084400000000, -0.0199983700000000, -0.0001207600000000 ] - [ -0.0129287100000000, -0.0201843100000000, -0.0004129500000000 ] - [ -0.0129274200000000, -0.0200667500000000, -0.0001933800000000 ] - [ -0.0128450600000000, -0.0201819900000000, -0.0001185100000000 ] - [ 0.0130882900000000, -0.0199864000000000, -0.0000818600000000 ] - [ 0.0128858600000000, -0.0200157100000000, 0.0001759200000000 ] - [ 0.0128582800000000, -0.0200200700000000, 0.0001894100000000 ] - [ 0.0128874800000000, -0.0200108600000000, 0.0002251300000000 ] - [ 0.0042858500000000, -0.0132391200000000, 0.0010759500000000 ] - [ 0.0014510800000000, -0.0097356200000000, 0.0061069600000000 ] - [ 0.0014858000000000, -0.0097443800000000, 0.0059986800000000 ] - [ 0.0014350200000000, -0.0097712600000000, 0.0061302400000000 ] - [ -0.0057504300000000, 0.0203964200000000, -0.0163120900000000 ] - [ -0.0043117400000000, 0.0227743700000000, -0.0144267600000000 ] - [ -0.0021867700000000, 0.0166656700000000, -0.0167568000000000 ] - [ -0.0044992500000000, 0.0226753200000000, -0.0144517700000000 ] - [ -0.0045727600000000, -0.0228436100000000, -0.0142256200000000 ] - [ -0.0041821200000000, -0.0226743800000000, -0.0144067400000000 ] - [ -0.0044740600000000, -0.0228391400000000, -0.0145571800000000 ] - [ -0.0043791700000000, -0.0230140600000000, -0.0145018300000000 ] - [ 0.0044745300000000, -0.0228220300000000, 0.0145244400000000 ] - [ 0.0035198600000000, -0.0231248800000000, 0.0158900300000000 ] - [ 0.0044258400000000, -0.0228970400000000, 0.0144640200000000 ] - [ 0.0044352800000000, -0.0228070800000000, 0.0144857800000000 ] - [ 0.0057573000000000, 0.0252419500000000, 0.0142123600000000 ] - [ 0.0040062500000000, 0.0232308700000000, 0.0149521800000000 ] - [ 0.0047500900000000, 0.0226880400000000, 0.0145551200000000 ] - [ 0.0042824200000000, 0.0226158700000000, 0.0145940300000000 ]- atom: 69 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0010395100000000, -0.0348921800000000, 0.0184831300000000 ] - [ 0.0053661400000000, -0.0325934500000000, 0.0179355200000000 ] - [ 0.0049738900000000, -0.0324283000000000, 0.0183270400000000 ] - [ 0.0047299500000000, -0.0325028000000000, 0.0183285000000000 ] - [ -0.0125986600000000, 0.0514579100000000, 0.0079097400000000 ] - [ -0.0119683400000000, 0.0522860700000000, 0.0077880900000000 ] - [ -0.0119200400000000, 0.0523532600000000, 0.0078546700000000 ] - [ -0.0119828000000000, 0.0523082500000000, 0.0077786700000000 ] - [ -0.0034221500000000, -0.0374629800000000, -0.0166531200000000 ] - [ -0.0047346100000000, -0.0325416000000000, -0.0185413500000000 ] - [ -0.0041828100000000, -0.0316330100000000, -0.0183864800000000 ] - [ -0.0049089000000000, -0.0325522700000000, -0.0183199500000000 ] - [ -0.0047266300000000, 0.0326297500000000, -0.0182847500000000 ] - [ -0.0048372900000000, 0.0324203200000000, -0.0184257200000000 ] - [ -0.0041645400000000, 0.0327127000000000, -0.0185361900000000 ] - [ -0.0051201000000000, 0.0326758900000000, -0.0183611700000000 ] - [ 0.0044869000000000, 0.0330659900000000, 0.0175595200000000 ] - [ 0.0045535900000000, 0.0323041500000000, 0.0181779900000000 ] - [ 0.0048710800000000, 0.0327453800000000, 0.0185063700000000 ] - [ 0.0047124200000000, 0.0324045000000000, 0.0182750600000000 ] - [ -0.0595340600000000, 0.0057220900000000, 0.0034098200000000 ] - [ -0.0592323800000000, 0.0052121500000000, 0.0034418600000000 ] - [ -0.0594891000000000, 0.0048088700000000, 0.0036509600000000 ] - [ -0.0592155600000000, 0.0052932800000000, 0.0035386200000000 ] - [ 0.0596638200000000, 0.0052575300000000, -0.0026534200000000 ] - [ 0.0599661700000000, 0.0058757600000000, -0.0029722600000000 ] - [ 0.0592884600000000, 0.0053808000000000, -0.0032612900000000 ] - [ 0.0595317900000000, 0.0052765300000000, -0.0033124000000000 ] - [ 0.0593482600000000, -0.0051745300000000, -0.0032412500000000 ] - [ 0.0620838000000000, -0.0064152500000000, 0.0004071100000000 ] - [ 0.0592758800000000, -0.0051977600000000, -0.0032949500000000 ] - [ 0.0594704400000000, -0.0051845600000000, -0.0032354900000000 ] - [ -0.0596041000000000, -0.0051211700000000, 0.0035235500000000 ] - [ -0.0592258100000000, -0.0052062500000000, 0.0033216900000000 ] - [ -0.0595508500000000, -0.0049602000000000, 0.0033339500000000 ] - [ -0.0594000700000000, -0.0052276300000000, 0.0033094400000000 ] - [ -0.0184721800000000, -0.0512152300000000, 0.0219995100000000 ] - [ -0.0124573000000000, -0.0526539300000000, 0.0072965600000000 ] - [ -0.0120743500000000, -0.0522414900000000, 0.0078206800000000 ] - [ -0.0119244900000000, -0.0521610100000000, 0.0077979700000000 ] - [ 0.0120031300000000, -0.0522493500000000, -0.0077232100000000 ] - [ 0.0120383100000000, -0.0522139600000000, -0.0077176400000000 ] - [ 0.0121310000000000, -0.0522042300000000, -0.0079105100000000 ] - [ 0.0120075100000000, -0.0523937700000000, -0.0078105700000000 ] - [ 0.0118582600000000, 0.0525608100000000, -0.0080013400000000 ] - [ 0.0120785600000000, 0.0521798000000000, -0.0077603400000000 ] - [ 0.0118909800000000, 0.0522464800000000, -0.0076688200000000 ] - [ 0.0121950900000000, 0.0520686800000000, -0.0077445000000000 ] - [ 0.0012372600000000, -0.0020854800000000, 0.0036392400000000 ] - [ -0.0001074200000000, -0.0001015100000000, -0.0000426900000000 ] - [ 0.0001647300000000, -0.0000272600000000, 0.0000808600000000 ] - [ -0.0001647200000000, 0.0000179900000000, -0.0000537700000000 ] - [ -0.0016527900000000, -0.0013309500000000, 0.0002244200000000 ] - [ -0.0001668000000000, -0.0002232100000000, -0.0010148600000000 ] - [ 0.0000879300000000, -0.0004036000000000, 0.0000815500000000 ] - [ -0.0000689600000000, 0.0001993400000000, -0.0000039100000000 ] - [ -0.0011125500000000, -0.0095620500000000, -0.0058782200000000 ] - [ -0.0014753900000000, -0.0097928900000000, -0.0061758200000000 ] - [ -0.0014543200000000, -0.0097203800000000, -0.0062456500000000 ] - [ -0.0014794100000000, -0.0097495400000000, -0.0061651200000000 ] - [ -0.0016683900000000, 0.0097822000000000, -0.0061156000000000 ] - [ -0.0008191900000000, 0.0107182300000000, -0.0064763800000000 ] - [ -0.0014003200000000, 0.0096757000000000, -0.0060479400000000 ] - [ -0.0015159900000000, 0.0097251100000000, -0.0061973400000000 ] - [ 0.0014648400000000, 0.0097015400000000, 0.0061097900000000 ] - [ 0.0014659300000000, 0.0097178900000000, 0.0061112900000000 ] - [ 0.0012951200000000, 0.0112479500000000, 0.0069152600000000 ] - [ 0.0014053700000000, 0.0097963800000000, 0.0060925400000000 ] - [ 0.0268557400000000, 0.0230966000000000, -0.0306699100000000 ] - [ 0.0129217400000000, 0.0200243200000000, 0.0001186100000000 ] - [ 0.0128320000000000, 0.0199609900000000, 0.0001534500000000 ] - [ 0.0129038800000000, 0.0200404800000000, 0.0001997400000000 ] - [ -0.0124744900000000, 0.0195955600000000, -0.0000740300000000 ] - [ -0.0128920100000000, 0.0200010300000000, -0.0003290400000000 ] - [ -0.0128827900000000, 0.0193999300000000, -0.0003153000000000 ] - [ -0.0128419200000000, 0.0201031600000000, -0.0003026000000000 ] - [ -0.0128717500000000, -0.0201362300000000, -0.0001695700000000 ] - [ -0.0128037900000000, -0.0198943700000000, -0.0001265100000000 ] - [ -0.0129436600000000, -0.0200825000000000, -0.0001575000000000 ] - [ -0.0128998800000000, -0.0201102300000000, -0.0001789800000000 ] - [ 0.0121646300000000, -0.0204083700000000, 0.0014662700000000 ] - [ 0.0129212300000000, -0.0200786500000000, 0.0002706900000000 ] - [ 0.0128727700000000, -0.0200507700000000, 0.0002143200000000 ] - [ 0.0128552300000000, -0.0200327800000000, 0.0001807500000000 ] - [ -0.0031252300000000, -0.0025839700000000, 0.0128189600000000 ] - [ 0.0013604800000000, -0.0097047500000000, 0.0060609200000000 ] - [ 0.0014310400000000, -0.0097395700000000, 0.0061571300000000 ] - [ 0.0014628100000000, -0.0097651600000000, 0.0061174400000000 ] - [ -0.0046066500000000, 0.0216969600000000, -0.0151588100000000 ] - [ -0.0043161200000000, 0.0227899800000000, -0.0145812000000000 ] - [ -0.0041070100000000, 0.0232560000000000, -0.0152979300000000 ] - [ -0.0046635400000000, 0.0230208500000000, -0.0145814200000000 ] - [ -0.0044954200000000, -0.0226291100000000, -0.0144949500000000 ] - [ -0.0042616900000000, -0.0227767400000000, -0.0144654100000000 ] - [ -0.0045237300000000, -0.0226595700000000, -0.0146114500000000 ] - [ -0.0043353000000000, -0.0229068300000000, -0.0143674500000000 ] - [ 0.0043763400000000, -0.0228328800000000, 0.0147606600000000 ] - [ 0.0053139700000000, -0.0240510800000000, 0.0170477800000000 ] - [ 0.0043923600000000, -0.0229523700000000, 0.0144426500000000 ] - [ 0.0042962700000000, -0.0226864500000000, 0.0147645400000000 ] - [ 0.0045765100000000, 0.0241592100000000, 0.0138832900000000 ] - [ 0.0001876600000000, 0.0209687600000000, 0.0132633200000000 ] - [ 0.0041142300000000, 0.0227339500000000, 0.0143878600000000 ] - [ 0.0043533600000000, 0.0228290600000000, 0.0147767200000000 ]- atom: 69 displacement: [ 0.0051279459638690, 0.0000000000000000, -0.0085851132893887 ] forces: - [ 0.0084555900000000, -0.0301701400000000, 0.0181965200000000 ] - [ 0.0041484800000000, -0.0324068300000000, 0.0188394100000000 ] - [ 0.0045296900000000, -0.0325840400000000, 0.0184975000000000 ] - [ 0.0047979400000000, -0.0324916500000000, 0.0184199300000000 ] - [ -0.0113826500000000, 0.0530915600000000, 0.0076629400000000 ] - [ -0.0120044900000000, 0.0522504400000000, 0.0077853300000000 ] - [ -0.0120967200000000, 0.0521002200000000, 0.0076823300000000 ] - [ -0.0119684300000000, 0.0522663200000000, 0.0078119300000000 ] - [ -0.0061418900000000, -0.0274172300000000, -0.0201713500000000 ] - [ -0.0047658900000000, -0.0324911500000000, -0.0183229300000000 ] - [ -0.0053299800000000, -0.0334196200000000, -0.0184763700000000 ] - [ -0.0045811200000000, -0.0324856500000000, -0.0185631900000000 ] - [ -0.0047777500000000, 0.0323982500000000, -0.0185405500000000 ] - [ -0.0046871000000000, 0.0325756800000000, -0.0183270400000000 ] - [ -0.0053601700000000, 0.0322942200000000, -0.0182163200000000 ] - [ -0.0044048100000000, 0.0323253800000000, -0.0184034900000000 ] - [ 0.0050153500000000, 0.0319610400000000, 0.0192813100000000 ] - [ 0.0049413700000000, 0.0327257800000000, 0.0186961800000000 ] - [ 0.0046370000000000, 0.0322901600000000, 0.0183611900000000 ] - [ 0.0047776200000000, 0.0326348700000000, 0.0186051400000000 ] - [ -0.0591587800000000, 0.0047915400000000, 0.0032482400000000 ] - [ -0.0593825000000000, 0.0052272800000000, 0.0032152900000000 ] - [ -0.0591524700000000, 0.0056337400000000, 0.0030166800000000 ] - [ -0.0594239600000000, 0.0051444700000000, 0.0031200800000000 ] - [ 0.0590402200000000, 0.0052445800000000, -0.0040123200000000 ] - [ 0.0587641400000000, 0.0046146500000000, -0.0036863900000000 ] - [ 0.0594365200000000, 0.0051229000000000, -0.0033859300000000 ] - [ 0.0591912300000000, 0.0052255400000000, -0.0033462100000000 ] - [ 0.0592884300000000, -0.0052751400000000, -0.0034139500000000 ] - [ 0.0565962600000000, -0.0040569500000000, -0.0070803300000000 ] - [ 0.0594259600000000, -0.0052973200000000, -0.0033627500000000 ] - [ 0.0591433000000000, -0.0052439900000000, -0.0034222400000000 ] - [ -0.0591225400000000, -0.0053705100000000, 0.0031410600000000 ] - [ -0.0594825200000000, -0.0052711600000000, 0.0033270100000000 ] - [ -0.0591719600000000, -0.0055602000000000, 0.0033081800000000 ] - [ -0.0593256000000000, -0.0052792600000000, 0.0033475200000000 ] - [ -0.0050557200000000, -0.0532854000000000, -0.0073653600000000 ] - [ -0.0115545000000000, -0.0518228800000000, 0.0082255700000000 ] - [ -0.0119597900000000, -0.0521681300000000, 0.0076760600000000 ] - [ -0.0121043400000000, -0.0522648600000000, 0.0077088300000000 ] - [ 0.0120165400000000, -0.0521913300000000, -0.0078042000000000 ] - [ 0.0119134700000000, -0.0523695900000000, -0.0078725700000000 ] - [ 0.0118309900000000, -0.0523549500000000, -0.0076571700000000 ] - [ 0.0119704700000000, -0.0521496800000000, -0.0077621600000000 ] - [ 0.0121575000000000, 0.0518795600000000, -0.0075237600000000 ] - [ 0.0119331700000000, 0.0522973900000000, -0.0077649700000000 ] - [ 0.0121462300000000, 0.0521531700000000, -0.0078260600000000 ] - [ 0.0118329400000000, 0.0523495000000000, -0.0077615300000000 ] - [ -0.0012288800000000, 0.0020619700000000, -0.0036207700000000 ] - [ 0.0001097400000000, 0.0000953200000000, 0.0000447500000000 ] - [ -0.0001624000000000, 0.0000355300000000, -0.0000807100000000 ] - [ 0.0001602500000000, -0.0000202000000000, 0.0000523200000000 ] - [ 0.0016363200000000, 0.0013125300000000, -0.0002308200000000 ] - [ 0.0001761500000000, 0.0002348000000000, 0.0010292400000000 ] - [ -0.0000946900000000, 0.0003961700000000, -0.0000796800000000 ] - [ 0.0000729800000000, -0.0001940400000000, 0.0000078300000000 ] - [ -0.0017702800000000, -0.0099268700000000, -0.0063750600000000 ] - [ -0.0014052200000000, -0.0096991900000000, -0.0060768200000000 ] - [ -0.0014291900000000, -0.0097416800000000, -0.0059983200000000 ] - [ -0.0014027300000000, -0.0097237800000000, -0.0060853400000000 ] - [ -0.0012207600000000, 0.0097096600000000, -0.0061446800000000 ] - [ -0.0020759900000000, 0.0087502900000000, -0.0057891400000000 ] - [ -0.0014818000000000, 0.0097863700000000, -0.0062060300000000 ] - [ -0.0013720800000000, 0.0097526300000000, -0.0060618500000000 ] - [ 0.0014190100000000, 0.0097875100000000, 0.0061444900000000 ] - [ 0.0014159400000000, 0.0097737200000000, 0.0061432200000000 ] - [ 0.0015901900000000, 0.0082057100000000, 0.0053244800000000 ] - [ 0.0014778400000000, 0.0096770900000000, 0.0061579000000000 ] - [ -0.0013912200000000, 0.0166600200000000, 0.0316316600000000 ] - [ 0.0128266600000000, 0.0200377800000000, 0.0003322400000000 ] - [ 0.0129203000000000, 0.0201057300000000, 0.0002932600000000 ] - [ 0.0128497300000000, 0.0200223000000000, 0.0002431300000000 ] - [ -0.0132628000000000, 0.0204701700000000, -0.0003699300000000 ] - [ -0.0128531500000000, 0.0200658200000000, -0.0001294500000000 ] - [ -0.0128651600000000, 0.0206536200000000, -0.0001401700000000 ] - [ -0.0129007700000000, 0.0199483600000000, -0.0001538800000000 ] - [ -0.0128791500000000, -0.0199257600000000, -0.0002764400000000 ] - [ -0.0129457300000000, -0.0201575000000000, -0.0003213500000000 ] - [ -0.0128147400000000, -0.0199889400000000, -0.0002851900000000 ] - [ -0.0128518100000000, -0.0199599500000000, -0.0002623300000000 ] - [ 0.0135655500000000, -0.0196557500000000, -0.0009904300000000 ] - [ 0.0128276800000000, -0.0199820200000000, 0.0001879700000000 ] - [ 0.0128748000000000, -0.0200062200000000, 0.0002340200000000 ] - [ 0.0128868900000000, -0.0200196500000000, 0.0002829700000000 ] - [ 0.0058190400000000, -0.0165523300000000, -0.0002881900000000 ] - [ 0.0015273000000000, -0.0097713300000000, 0.0062041400000000 ] - [ 0.0014553100000000, -0.0097482300000000, 0.0061065400000000 ] - [ 0.0014275600000000, -0.0097161600000000, 0.0061426800000000 ] - [ -0.0041592700000000, 0.0239317900000000, -0.0140028500000000 ] - [ -0.0044307100000000, 0.0228554000000000, -0.0145585700000000 ] - [ -0.0046435800000000, 0.0224115100000000, -0.0138554600000000 ] - [ -0.0040848700000000, 0.0226234300000000, -0.0145609700000000 ] - [ -0.0042549300000000, -0.0229949800000000, -0.0146443800000000 ] - [ -0.0044871100000000, -0.0228656500000000, -0.0146627900000000 ] - [ -0.0042296800000000, -0.0229815800000000, -0.0145213300000000 ] - [ -0.0044161500000000, -0.0227389000000000, -0.0147658800000000 ] - [ 0.0043681400000000, -0.0228035300000000, 0.0143888300000000 ] - [ 0.0034882000000000, -0.0216124000000000, 0.0121448400000000 ] - [ 0.0043601800000000, -0.0226841200000000, 0.0147045600000000 ] - [ 0.0044481200000000, -0.0229580100000000, 0.0143824900000000 ] - [ 0.0041772900000000, 0.0214898000000000, 0.0152565700000000 ] - [ 0.0086010000000000, 0.0246802000000000, 0.0158751800000000 ] - [ 0.0046463100000000, 0.0229056600000000, 0.0147531200000000 ] - [ 0.0043916800000000, 0.0228173400000000, 0.0143653000000000 ]- atom: 89 displacement: [ 0.0099999991765713, 0.0000000000000000, -0.0000040581489793 ] forces: - [ 0.0048032800000000, -0.0325310400000000, 0.0181827400000000 ] - [ 0.0044066700000000, -0.0320126400000000, 0.0184104800000000 ] - [ 0.0103618800000000, -0.0322302100000000, 0.0133227100000000 ] - [ 0.0049666400000000, -0.0325283000000000, 0.0190715900000000 ] - [ -0.0117490100000000, 0.0524267600000000, 0.0079255300000000 ] - [ -0.0123850000000000, 0.0523828900000000, 0.0074617500000000 ] - [ -0.0119443200000000, 0.0524586900000000, 0.0081178200000000 ] - [ -0.0132931800000000, 0.0511067900000000, 0.0073066100000000 ] - [ 0.0051665800000000, -0.0115679400000000, -0.0139182800000000 ] - [ -0.0049196600000000, -0.0322810400000000, -0.0184566100000000 ] - [ -0.0044125200000000, -0.0320105300000000, -0.0179250300000000 ] - [ -0.0049160800000000, -0.0327583700000000, -0.0183679700000000 ] - [ -0.0062632900000000, 0.0325161700000000, -0.0171291000000000 ] - [ -0.0047973400000000, 0.0316804900000000, -0.0184232800000000 ] - [ -0.0048341100000000, 0.0324033100000000, -0.0184178400000000 ] - [ -0.0046451400000000, 0.0324113400000000, -0.0184977300000000 ] - [ 0.0046482000000000, 0.0327370000000000, 0.0180156700000000 ] - [ 0.0050604000000000, 0.0326563300000000, 0.0180769700000000 ] - [ 0.0048380100000000, 0.0324213500000000, 0.0183762200000000 ] - [ 0.0051552900000000, 0.0328555300000000, 0.0183388600000000 ] - [ -0.0458978400000000, 0.0086103500000000, -0.0110124600000000 ] - [ -0.0616804900000000, 0.0045624900000000, 0.0030547900000000 ] - [ -0.0593102700000000, 0.0053589600000000, 0.0033505200000000 ] - [ -0.0593911700000000, 0.0052696200000000, 0.0031384100000000 ] - [ 0.0593974400000000, 0.0052271800000000, -0.0031581200000000 ] - [ 0.0594243400000000, 0.0055316400000000, -0.0029267700000000 ] - [ 0.0591200700000000, 0.0054504300000000, -0.0031182700000000 ] - [ 0.0592745400000000, 0.0053373100000000, -0.0033729700000000 ] - [ 0.0593985400000000, -0.0052931600000000, -0.0034195400000000 ] - [ 0.0594946700000000, -0.0059740400000000, -0.0036437400000000 ] - [ 0.0582634300000000, -0.0049797900000000, -0.0026941100000000 ] - [ 0.0598518300000000, -0.0046132500000000, -0.0023993400000000 ] - [ -0.0598603900000000, -0.0067231200000000, 0.0020068700000000 ] - [ -0.0591885000000000, -0.0053378200000000, 0.0032744000000000 ] - [ -0.0594395100000000, -0.0053971200000000, 0.0032996700000000 ] - [ -0.0595473400000000, -0.0051987000000000, 0.0030629800000000 ] - [ -0.0112659600000000, -0.0529608900000000, 0.0072929000000000 ] - [ -0.0120509900000000, -0.0519470200000000, 0.0080032200000000 ] - [ -0.0124302400000000, -0.0499692500000000, 0.0069485700000000 ] - [ -0.0122909200000000, -0.0519994400000000, 0.0074352400000000 ] - [ 0.0114815900000000, -0.0522167400000000, -0.0085103000000000 ] - [ 0.0509565900000000, -0.0721983300000000, 0.0161731700000000 ] - [ 0.0120133300000000, -0.0519745900000000, -0.0076833700000000 ] - [ 0.0119342700000000, -0.0521336200000000, -0.0076967100000000 ] - [ 0.0121576300000000, 0.0530726400000000, -0.0075777300000000 ] - [ 0.0117615500000000, 0.0523435000000000, -0.0070462500000000 ] - [ 0.0119357400000000, 0.0523152000000000, -0.0078355000000000 ] - [ 0.0119583100000000, 0.0523492600000000, -0.0077709300000000 ] - [ -0.0006700600000000, -0.0028542300000000, 0.0011465000000000 ] - [ -0.0003715700000000, 0.0004238700000000, -0.0001586800000000 ] - [ 0.0000634400000000, 0.0003319600000000, -0.0000258300000000 ] - [ 0.0003691500000000, 0.0002171300000000, -0.0000362700000000 ] - [ -0.0006216900000000, -0.0002024600000000, -0.0001139500000000 ] - [ 0.0003870600000000, 0.0001090700000000, 0.0002069500000000 ] - [ 0.0071504100000000, -0.0036326900000000, -0.0024746200000000 ] - [ 0.0046581300000000, 0.0056584800000000, 0.0002669800000000 ] - [ -0.0014250300000000, -0.0096833500000000, -0.0060564200000000 ] - [ -0.0015446700000000, -0.0097997200000000, -0.0061164600000000 ] - [ -0.0020111700000000, -0.0097983400000000, -0.0053962900000000 ] - [ -0.0012031200000000, -0.0097460700000000, -0.0065380200000000 ] - [ -0.0013998700000000, 0.0098436900000000, -0.0059531700000000 ] - [ -0.0025614300000000, 0.0069565400000000, -0.0052368500000000 ] - [ -0.0014293100000000, 0.0098172000000000, -0.0062315100000000 ] - [ -0.0015542000000000, 0.0099424500000000, -0.0062494800000000 ] - [ 0.0021553100000000, 0.0101575800000000, 0.0043807300000000 ] - [ 0.0016524100000000, 0.0096884200000000, 0.0065633400000000 ] - [ 0.0014519700000000, 0.0098994100000000, 0.0060970000000000 ] - [ 0.0015620000000000, 0.0097280900000000, 0.0061094800000000 ] - [ 0.0126860600000000, 0.0214106200000000, -0.0001482000000000 ] - [ 0.0128680300000000, 0.0199623300000000, 0.0002908500000000 ] - [ 0.0110116800000000, 0.0178678300000000, -0.0005753600000000 ] - [ 0.0133207600000000, 0.0201563000000000, 0.0001453200000000 ] - [ -0.0095661600000000, 0.0213993500000000, 0.0019834100000000 ] - [ -0.0096052200000000, 0.0196526000000000, -0.0031955400000000 ] - [ -0.0126942500000000, 0.0203920000000000, -0.0004262100000000 ] - [ -0.0128740300000000, 0.0199397400000000, -0.0002455500000000 ] - [ -0.0126456200000000, -0.0201263900000000, -0.0000882000000000 ] - [ -0.0146568100000000, -0.0191808000000000, -0.0002258900000000 ] - [ -0.0129101500000000, -0.0200733600000000, -0.0002280000000000 ] - [ -0.0128360100000000, -0.0200881000000000, -0.0002899600000000 ] - [ 0.0129873800000000, -0.0201267200000000, 0.0001193100000000 ] - [ 0.0129214800000000, -0.0200401600000000, 0.0002954400000000 ] - [ 0.0129522500000000, -0.0202277400000000, 0.0001314200000000 ] - [ 0.0128766400000000, -0.0198339800000000, 0.0003554300000000 ] - [ 0.0019334900000000, -0.0072095200000000, 0.0054126300000000 ] - [ 0.0022358000000000, -0.0100343200000000, 0.0066691700000000 ] - [ 0.0015108300000000, -0.0097673300000000, 0.0060526400000000 ] - [ 0.0013237300000000, -0.0098060300000000, 0.0061110700000000 ] - [ -0.0826210300000000, 0.0229981700000000, -0.0194174400000000 ] - [ -0.0026082400000000, 0.0229550300000000, -0.0147366600000000 ] - [ -0.0046390100000000, 0.0226455400000000, -0.0149064500000000 ] - [ -0.0040659400000000, 0.0226521900000000, -0.0142842500000000 ] - [ -0.0037693400000000, -0.0226214700000000, -0.0154313500000000 ] - [ -0.0044287400000000, -0.0229226600000000, -0.0141628500000000 ] - [ -0.0044546700000000, -0.0228619700000000, -0.0144423100000000 ] - [ -0.0044144100000000, -0.0227369200000000, -0.0145312800000000 ] - [ 0.0043543000000000, -0.0227565600000000, 0.0147929600000000 ] - [ 0.0040002700000000, -0.0227888700000000, 0.0145227800000000 ] - [ 0.0050647900000000, -0.0228810900000000, 0.0145379000000000 ] - [ 0.0026020100000000, -0.0252266100000000, 0.0138556300000000 ] - [ 0.0050905200000000, 0.0230769000000000, 0.0145441000000000 ] - [ 0.0040038600000000, 0.0209697200000000, 0.0141898100000000 ] - [ 0.0050691500000000, 0.0180554200000000, 0.0164991100000000 ] - [ 0.0040013200000000, 0.0234715300000000, 0.0139973700000000 ]- atom: 89 displacement: [ -0.0099999991765713, 0.0000000000000000, 0.0000040581489793 ] forces: - [ 0.0046862500000000, -0.0325154600000000, 0.0187409400000000 ] - [ 0.0050885700000000, -0.0330191500000000, 0.0184535400000000 ] - [ -0.0009816600000000, -0.0326394000000000, 0.0234554700000000 ] - [ 0.0045308100000000, -0.0325074100000000, 0.0178404600000000 ] - [ -0.0123226800000000, 0.0519173400000000, 0.0075437200000000 ] - [ -0.0116213000000000, 0.0520571500000000, 0.0080493200000000 ] - [ -0.0119652800000000, 0.0521784400000000, 0.0074929400000000 ] - [ -0.0107867900000000, 0.0532332100000000, 0.0081758800000000 ] - [ -0.0146019800000000, -0.0537495700000000, -0.0229871100000000 ] - [ -0.0046181500000000, -0.0326947200000000, -0.0182899900000000 ] - [ -0.0050894400000000, -0.0329982900000000, -0.0188678200000000 ] - [ -0.0046050100000000, -0.0322639500000000, -0.0184374300000000 ] - [ -0.0032836100000000, 0.0324671500000000, -0.0195799200000000 ] - [ -0.0046970000000000, 0.0333665400000000, -0.0184882100000000 ] - [ -0.0046410300000000, 0.0326384600000000, -0.0185029700000000 ] - [ -0.0048539600000000, 0.0326216400000000, -0.0183631100000000 ] - [ 0.0048664300000000, 0.0322577800000000, 0.0187732400000000 ] - [ 0.0044849800000000, 0.0323414800000000, 0.0186462900000000 ] - [ 0.0046958500000000, 0.0325984500000000, 0.0184085300000000 ] - [ 0.0043414700000000, 0.0321494400000000, 0.0184933600000000 ] - [ -0.0728870600000000, 0.0016867200000000, 0.0181884300000000 ] - [ -0.0570052600000000, 0.0060024800000000, 0.0036336500000000 ] - [ -0.0594627400000000, 0.0051636100000000, 0.0032992300000000 ] - [ -0.0593218400000000, 0.0052361100000000, 0.0035208000000000 ] - [ 0.0592498700000000, 0.0052141500000000, -0.0035228100000000 ] - [ 0.0591861300000000, 0.0049009600000000, -0.0037362400000000 ] - [ 0.0595389800000000, 0.0050120700000000, -0.0035409000000000 ] - [ 0.0594189400000000, 0.0051559400000000, -0.0032928100000000 ] - [ 0.0593786400000000, -0.0052351200000000, -0.0032348600000000 ] - [ 0.0592153200000000, -0.0045506700000000, -0.0030247300000000 ] - [ 0.0603089100000000, -0.0054077700000000, -0.0039882700000000 ] - [ 0.0588871500000000, -0.0058591800000000, -0.0042205500000000 ] - [ -0.0588111800000000, -0.0037602700000000, 0.0046310900000000 ] - [ -0.0594201400000000, -0.0051016700000000, 0.0033921600000000 ] - [ -0.0592155500000000, -0.0050590600000000, 0.0033584300000000 ] - [ -0.0591412600000000, -0.0052889500000000, 0.0035963900000000 ] - [ -0.0127043900000000, -0.0515895500000000, 0.0082784200000000 ] - [ -0.0119049800000000, -0.0526356900000000, 0.0075866000000000 ] - [ -0.0115637100000000, -0.0545742700000000, 0.0086209100000000 ] - [ -0.0117043300000000, -0.0524823400000000, 0.0081078600000000 ] - [ 0.0124246400000000, -0.0524297200000000, -0.0071047700000000 ] - [ -0.0253132700000000, -0.0329673500000000, -0.0304974800000000 ] - [ 0.0120575600000000, -0.0523639200000000, -0.0077731700000000 ] - [ 0.0120892900000000, -0.0522952500000000, -0.0078130600000000 ] - [ 0.0118204500000000, 0.0514559600000000, -0.0079926600000000 ] - [ 0.0121755000000000, 0.0522512600000000, -0.0085421600000000 ] - [ 0.0120227700000000, 0.0522313000000000, -0.0077328600000000 ] - [ 0.0120553900000000, 0.0521230900000000, -0.0077732200000000 ] - [ 0.0006402600000000, 0.0029001100000000, -0.0010982500000000 ] - [ 0.0003442100000000, -0.0004420100000000, 0.0001547900000000 ] - [ -0.0000827400000000, -0.0003376100000000, 0.0000320200000000 ] - [ -0.0003488000000000, -0.0002040000000000, 0.0000397500000000 ] - [ 0.0006178800000000, 0.0001803100000000, 0.0001132200000000 ] - [ -0.0003906700000000, -0.0001124500000000, -0.0002017700000000 ] - [ -0.0072066300000000, 0.0036518600000000, 0.0025677500000000 ] - [ -0.0046999300000000, -0.0057309900000000, -0.0003599700000000 ] - [ -0.0014461800000000, -0.0098026700000000, -0.0062085200000000 ] - [ -0.0013273100000000, -0.0096755000000000, -0.0061539000000000 ] - [ -0.0008520300000000, -0.0096920900000000, -0.0068752700000000 ] - [ -0.0016716100000000, -0.0097350900000000, -0.0057219700000000 ] - [ -0.0014597600000000, 0.0096121200000000, -0.0062909500000000 ] - [ -0.0002936400000000, 0.0125348200000000, -0.0070111100000000 ] - [ -0.0014373100000000, 0.0096932600000000, -0.0060291100000000 ] - [ -0.0013059300000000, 0.0095233000000000, -0.0060000100000000 ] - [ 0.0007337200000000, 0.0093486800000000, 0.0078358900000000 ] - [ 0.0012196400000000, 0.0097978300000000, 0.0056892000000000 ] - [ 0.0014187200000000, 0.0095938200000000, 0.0061565400000000 ] - [ 0.0013106400000000, 0.0097528800000000, 0.0061555400000000 ] - [ 0.0130529300000000, 0.0186636600000000, 0.0005939500000000 ] - [ 0.0128856700000000, 0.0200920200000000, 0.0001616700000000 ] - [ 0.0147572900000000, 0.0221800200000000, 0.0010330700000000 ] - [ 0.0124265400000000, 0.0199069100000000, 0.0003244800000000 ] - [ -0.0162252900000000, 0.0186179500000000, -0.0024773200000000 ] - [ -0.0161130900000000, 0.0204070900000000, 0.0027410000000000 ] - [ -0.0130725100000000, 0.0196710000000000, -0.0000101700000000 ] - [ -0.0128823400000000, 0.0201271100000000, -0.0002089600000000 ] - [ -0.0130934300000000, -0.0199286900000000, -0.0003449900000000 ] - [ -0.0110922200000000, -0.0208870300000000, -0.0002410500000000 ] - [ -0.0128311300000000, -0.0199716300000000, -0.0002367600000000 ] - [ -0.0129177300000000, -0.0199642500000000, -0.0001711600000000 ] - [ 0.0127654200000000, -0.0199391300000000, 0.0003224500000000 ] - [ 0.0128366200000000, -0.0200236500000000, 0.0001590800000000 ] - [ 0.0127987100000000, -0.0198429000000000, 0.0003327000000000 ] - [ 0.0128839600000000, -0.0202419400000000, 0.0000676000000000 ] - [ 0.0009354500000000, -0.0122963700000000, 0.0068607000000000 ] - [ 0.0006103100000000, -0.0094462600000000, 0.0055794700000000 ] - [ 0.0013503300000000, -0.0096907700000000, 0.0061965600000000 ] - [ 0.0015466600000000, -0.0096797600000000, 0.0061349900000000 ] - [ 0.0726885200000000, 0.0237361300000000, -0.0112545600000000 ] - [ -0.0061604500000000, 0.0226829100000000, -0.0143851100000000 ] - [ -0.0041275000000000, 0.0229972300000000, -0.0142189500000000 ] - [ -0.0046714800000000, 0.0229914300000000, -0.0148433600000000 ] - [ -0.0049838300000000, -0.0230276900000000, -0.0137310100000000 ] - [ -0.0043128700000000, -0.0227161900000000, -0.0149968200000000 ] - [ -0.0043008200000000, -0.0227798000000000, -0.0147002000000000 ] - [ -0.0043255600000000, -0.0228979400000000, -0.0146059000000000 ] - [ 0.0043991600000000, -0.0228910400000000, 0.0143369300000000 ] - [ 0.0047332100000000, -0.0228545300000000, 0.0146118500000000 ] - [ 0.0036716700000000, -0.0227727900000000, 0.0145864100000000 ] - [ 0.0061660700000000, -0.0203991800000000, 0.0152752900000000 ] - [ 0.0037004400000000, 0.0225716500000000, 0.0146040600000000 ] - [ 0.0047335900000000, 0.0246606100000000, 0.0149715000000000 ] - [ 0.0036675100000000, 0.0276576500000000, 0.0126141700000000 ] - [ 0.0047373700000000, 0.0221595800000000, 0.0151439300000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0048108100000000, -0.0334870400000000, 0.0181792800000000 ] - [ 0.0053205400000000, -0.0327667300000000, 0.0181538200000000 ] - [ 0.0010406600000000, -0.0356333800000000, 0.0214900000000000 ] - [ 0.0044935000000000, -0.0324986200000000, 0.0182083700000000 ] - [ -0.0119128500000000, 0.0524378400000000, 0.0081052500000000 ] - [ -0.0119965400000000, 0.0523007100000000, 0.0077049500000000 ] - [ -0.0118590000000000, 0.0522794800000000, 0.0072084100000000 ] - [ -0.0124212200000000, 0.0534271300000000, 0.0077068600000000 ] - [ 0.0091616200000000, 0.0075413700000000, -0.0094597100000000 ] - [ -0.0044597800000000, -0.0325672400000000, -0.0181813700000000 ] - [ -0.0050688000000000, -0.0327666500000000, -0.0186901200000000 ] - [ -0.0047971200000000, -0.0327801400000000, -0.0184118900000000 ] - [ -0.0053263700000000, 0.0329858200000000, -0.0182890500000000 ] - [ -0.0044951300000000, 0.0328713700000000, -0.0180223900000000 ] - [ -0.0050593200000000, 0.0328135700000000, -0.0184158300000000 ] - [ -0.0046324500000000, 0.0322660500000000, -0.0180740800000000 ] - [ 0.0050840600000000, 0.0321319900000000, 0.0177265900000000 ] - [ 0.0048576800000000, 0.0325208200000000, 0.0185957100000000 ] - [ 0.0050965700000000, 0.0321097300000000, 0.0184693100000000 ] - [ 0.0057995400000000, 0.0328697800000000, 0.0174632200000000 ] - [ -0.0579334400000000, 0.0118948800000000, -0.0023889100000000 ] - [ -0.0586426800000000, 0.0058089900000000, 0.0038834000000000 ] - [ -0.0592871700000000, 0.0053172200000000, 0.0034045000000000 ] - [ -0.0596369200000000, 0.0052919900000000, 0.0032986600000000 ] - [ 0.0582642400000000, 0.0037593700000000, -0.0043738400000000 ] - [ 0.0590219000000000, 0.0053996500000000, -0.0032588500000000 ] - [ 0.0599193400000000, 0.0051523800000000, -0.0034310300000000 ] - [ 0.0588348200000000, 0.0050621500000000, -0.0033540200000000 ] - [ 0.0594243300000000, -0.0053874600000000, -0.0033854700000000 ] - [ 0.0595157300000000, -0.0051138000000000, -0.0037042600000000 ] - [ 0.0596673400000000, -0.0047121400000000, -0.0038055700000000 ] - [ 0.0629283900000000, -0.0073721800000000, -0.0029136400000000 ] - [ -0.0599917800000000, -0.0052231700000000, 0.0044414000000000 ] - [ -0.0596005500000000, -0.0050054700000000, 0.0034291300000000 ] - [ -0.0593963800000000, -0.0053475700000000, 0.0033896900000000 ] - [ -0.0592663300000000, -0.0054828700000000, 0.0035896700000000 ] - [ -0.0115621000000000, -0.0531419100000000, 0.0081771000000000 ] - [ -0.0134510100000000, -0.0532483900000000, 0.0071711900000000 ] - [ -0.0119640100000000, -0.0494394800000000, 0.0050506900000000 ] - [ -0.0120357700000000, -0.0529911600000000, 0.0080429500000000 ] - [ 0.0118258200000000, -0.0522341900000000, -0.0079698700000000 ] - [ -0.0056829800000000, -0.0367912700000000, -0.0187839500000000 ] - [ 0.0123383800000000, -0.0525725300000000, -0.0078078000000000 ] - [ 0.0120728200000000, -0.0520671100000000, -0.0076872200000000 ] - [ 0.0124518600000000, 0.0523919000000000, -0.0080927800000000 ] - [ 0.0120187500000000, 0.0521810900000000, -0.0077531300000000 ] - [ 0.0121138600000000, 0.0522094200000000, -0.0077117700000000 ] - [ 0.0119354900000000, 0.0520619800000000, -0.0075435600000000 ] - [ -0.0040789400000000, 0.0005254600000000, 0.0048708900000000 ] - [ 0.0001308400000000, 0.0001495100000000, -0.0005949500000000 ] - [ -0.0007809600000000, -0.0005909100000000, 0.0002808200000000 ] - [ -0.0002552800000000, 0.0002349500000000, -0.0001217700000000 ] - [ -0.0000967900000000, 0.0000355200000000, -0.0000359600000000 ] - [ 0.0002970600000000, -0.0007443900000000, 0.0002157700000000 ] - [ -0.0005665500000000, 0.0000438000000000, 0.0024967600000000 ] - [ 0.0035005000000000, -0.0030539700000000, 0.0008196000000000 ] - [ -0.0015469600000000, -0.0094684300000000, -0.0060630900000000 ] - [ -0.0012923900000000, -0.0096937000000000, -0.0060343300000000 ] - [ -0.0013553200000000, -0.0101077300000000, -0.0064957400000000 ] - [ -0.0013694800000000, -0.0098464500000000, -0.0061076900000000 ] - [ -0.0013581700000000, 0.0098721500000000, -0.0063917600000000 ] - [ -0.0028415300000000, 0.0123036300000000, -0.0078311700000000 ] - [ -0.0016485000000000, 0.0097678900000000, -0.0061678600000000 ] - [ -0.0013727000000000, 0.0106547400000000, -0.0062507500000000 ] - [ 0.0022423400000000, 0.0083873800000000, 0.0043382400000000 ] - [ 0.0015659500000000, 0.0094816200000000, 0.0061374900000000 ] - [ 0.0014549300000000, 0.0098981500000000, 0.0060820300000000 ] - [ 0.0013629400000000, 0.0100142200000000, 0.0062453300000000 ] - [ 0.0128269100000000, 0.0224594700000000, -0.0011136300000000 ] - [ 0.0128471700000000, 0.0200740300000000, 0.0001733700000000 ] - [ 0.0120287000000000, 0.0261908200000000, 0.0002309100000000 ] - [ 0.0129704900000000, 0.0201752300000000, 0.0005187900000000 ] - [ -0.0101269200000000, 0.0176103800000000, -0.0001316400000000 ] - [ -0.0142474300000000, 0.0196153500000000, 0.0011283400000000 ] - [ -0.0129678800000000, 0.0201675700000000, -0.0001804800000000 ] - [ -0.0128678200000000, 0.0202402300000000, -0.0002289300000000 ] - [ -0.0129489500000000, -0.0200302300000000, -0.0002843800000000 ] - [ -0.0128744200000000, -0.0197183200000000, -0.0016492300000000 ] - [ -0.0128068800000000, -0.0199528600000000, -0.0003412700000000 ] - [ -0.0128728200000000, -0.0200440000000000, -0.0000711200000000 ] - [ 0.0130303100000000, -0.0200116600000000, 0.0001323000000000 ] - [ 0.0131216400000000, -0.0198419300000000, 0.0004674900000000 ] - [ 0.0129373900000000, -0.0200108000000000, 0.0000511100000000 ] - [ 0.0129725100000000, -0.0201771000000000, 0.0002322100000000 ] - [ 0.0028939700000000, -0.0083326300000000, 0.0031073800000000 ] - [ 0.0008960800000000, -0.0095498900000000, 0.0060409300000000 ] - [ 0.0012180100000000, -0.0095400600000000, 0.0064230100000000 ] - [ 0.0015528600000000, -0.0097743900000000, 0.0063009700000000 ] - [ -0.0045029100000000, -0.0489775400000000, -0.0083830400000000 ] - [ -0.0042431400000000, 0.0222141600000000, -0.0146584900000000 ] - [ -0.0045484600000000, 0.0237857300000000, -0.0141994600000000 ] - [ -0.0045420400000000, 0.0230391200000000, -0.0148914800000000 ] - [ -0.0045805300000000, -0.0227838600000000, -0.0144304700000000 ] - [ -0.0042708200000000, -0.0229810300000000, -0.0146376500000000 ] - [ -0.0043317300000000, -0.0226965900000000, -0.0144684300000000 ] - [ -0.0044622900000000, -0.0225035500000000, -0.0150117600000000 ] - [ 0.0044362600000000, -0.0226225100000000, 0.0146888700000000 ] - [ 0.0044038900000000, -0.0227110700000000, 0.0144707900000000 ] - [ 0.0043170500000000, -0.0233780100000000, 0.0150409200000000 ] - [ 0.0019495400000000, -0.0253090700000000, 0.0164645800000000 ] - [ 0.0092044400000000, 0.0265389800000000, 0.0150302400000000 ] - [ 0.0037219200000000, 0.0239799800000000, 0.0148809700000000 ] - [ 0.0041163900000000, 0.0265523700000000, 0.0134188600000000 ] - [ 0.0062401900000000, 0.0239840600000000, 0.0151074900000000 ]- atom: 89 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0047092100000000, -0.0315229500000000, 0.0186375500000000 ] - [ 0.0041614900000000, -0.0322873900000000, 0.0188035000000000 ] - [ 0.0084225900000000, -0.0294282200000000, 0.0153539800000000 ] - [ 0.0050270400000000, -0.0325018000000000, 0.0185448400000000 ] - [ -0.0120480200000000, 0.0520858000000000, 0.0074395900000000 ] - [ -0.0121010000000000, 0.0519683400000000, 0.0077355600000000 ] - [ -0.0121523400000000, 0.0521796600000000, 0.0083193300000000 ] - [ -0.0115331300000000, 0.0511568400000000, 0.0078702900000000 ] - [ -0.0195298100000000, -0.0744502000000000, -0.0280587000000000 ] - [ -0.0051043000000000, -0.0324261400000000, -0.0185170100000000 ] - [ -0.0044291900000000, -0.0322944900000000, -0.0182126800000000 ] - [ -0.0046909100000000, -0.0322497500000000, -0.0184689700000000 ] - [ -0.0042020400000000, 0.0320349600000000, -0.0185481000000000 ] - [ -0.0050361400000000, 0.0321275300000000, -0.0187526800000000 ] - [ -0.0044685700000000, 0.0321834300000000, -0.0183712400000000 ] - [ -0.0048427800000000, 0.0327933300000000, -0.0188653500000000 ] - [ 0.0044586500000000, 0.0328610900000000, 0.0189663600000000 ] - [ 0.0046822700000000, 0.0324474200000000, 0.0181199200000000 ] - [ 0.0043847600000000, 0.0329365400000000, 0.0184491100000000 ] - [ 0.0037281900000000, 0.0321882600000000, 0.0193990300000000 ] - [ -0.0606808300000000, -0.0013667300000000, 0.0090054500000000 ] - [ -0.0599465200000000, 0.0046633400000000, 0.0027972500000000 ] - [ -0.0593725200000000, 0.0051266800000000, 0.0032490400000000 ] - [ -0.0591633500000000, 0.0052518200000000, 0.0033616700000000 ] - [ 0.0602880000000000, 0.0066170300000000, -0.0023060000000000 ] - [ 0.0595557100000000, 0.0050135300000000, -0.0034036700000000 ] - [ 0.0588420300000000, 0.0053727000000000, -0.0032325800000000 ] - [ 0.0599089100000000, 0.0054442300000000, -0.0033086400000000 ] - [ 0.0592264600000000, -0.0050714800000000, -0.0032834300000000 ] - [ 0.0592767100000000, -0.0054483000000000, -0.0029622600000000 ] - [ 0.0590166500000000, -0.0057471900000000, -0.0028448200000000 ] - [ 0.0557926300000000, -0.0030863400000000, -0.0037137800000000 ] - [ -0.0585502900000000, -0.0051855200000000, 0.0022088000000000 ] - [ -0.0589673900000000, -0.0054044300000000, 0.0032225900000000 ] - [ -0.0593729500000000, -0.0051636000000000, 0.0032540900000000 ] - [ -0.0594776000000000, -0.0050256300000000, 0.0030680800000000 ] - [ -0.0123390800000000, -0.0515338000000000, 0.0074559600000000 ] - [ -0.0104597100000000, -0.0514389100000000, 0.0084618600000000 ] - [ -0.0120772900000000, -0.0549144800000000, 0.0103706100000000 ] - [ -0.0120061700000000, -0.0514187000000000, 0.0074616200000000 ] - [ 0.0121726800000000, -0.0522338200000000, -0.0075684100000000 ] - [ 0.0299282000000000, -0.0678618100000000, 0.0033863200000000 ] - [ 0.0116350100000000, -0.0519621200000000, -0.0077503300000000 ] - [ 0.0120525900000000, -0.0522057300000000, -0.0077497700000000 ] - [ 0.0114285500000000, 0.0522767700000000, -0.0075321400000000 ] - [ 0.0118906300000000, 0.0524829800000000, -0.0078794800000000 ] - [ 0.0119591600000000, 0.0521648900000000, -0.0077644500000000 ] - [ 0.0120974600000000, 0.0523516800000000, -0.0079593900000000 ] - [ 0.0040472000000000, -0.0005654500000000, -0.0048408500000000 ] - [ -0.0001048500000000, -0.0001371500000000, 0.0005923900000000 ] - [ 0.0007944000000000, 0.0006012900000000, -0.0002655700000000 ] - [ 0.0002210400000000, -0.0002472300000000, 0.0001335100000000 ] - [ 0.0001173500000000, -0.0000358200000000, 0.0000468200000000 ] - [ -0.0003153700000000, 0.0007363900000000, -0.0002084000000000 ] - [ 0.0005677700000000, -0.0000374200000000, -0.0025279200000000 ] - [ -0.0035421700000000, 0.0030424100000000, -0.0008412200000000 ] - [ -0.0013335200000000, -0.0100440200000000, -0.0062096800000000 ] - [ -0.0015897200000000, -0.0098020600000000, -0.0062288100000000 ] - [ -0.0015069700000000, -0.0093617600000000, -0.0057464300000000 ] - [ -0.0015190100000000, -0.0096289800000000, -0.0061491800000000 ] - [ -0.0015152200000000, 0.0096026300000000, -0.0058595300000000 ] - [ -0.0000006500000000, 0.0071654900000000, -0.0044001100000000 ] - [ -0.0012218900000000, 0.0097186600000000, -0.0060936600000000 ] - [ -0.0014926900000000, 0.0088532100000000, -0.0060045800000000 ] - [ 0.0006330000000000, 0.0111096800000000, 0.0079427500000000 ] - [ 0.0013185000000000, 0.0100137300000000, 0.0061263600000000 ] - [ 0.0014175400000000, 0.0095708200000000, 0.0061741600000000 ] - [ 0.0015213100000000, 0.0094589200000000, 0.0060081100000000 ] - [ 0.0129046700000000, 0.0175806300000000, 0.0015646900000000 ] - [ 0.0128942100000000, 0.0199869800000000, 0.0002890900000000 ] - [ 0.0136789000000000, 0.0140625700000000, 0.0002248400000000 ] - [ 0.0127780000000000, 0.0198895800000000, -0.0000630000000000 ] - [ -0.0156544300000000, 0.0224771500000000, -0.0003118300000000 ] - [ -0.0115089600000000, 0.0204606200000000, -0.0015747400000000 ] - [ -0.0127855300000000, 0.0198981800000000, -0.0002824300000000 ] - [ -0.0128872200000000, 0.0198333800000000, -0.0002095600000000 ] - [ -0.0127883100000000, -0.0200350200000000, -0.0001775700000000 ] - [ -0.0128750200000000, -0.0203410800000000, 0.0011839400000000 ] - [ -0.0129366200000000, -0.0201017800000000, -0.0001002500000000 ] - [ -0.0128773300000000, -0.0200102200000000, -0.0003910400000000 ] - [ 0.0127310400000000, -0.0200655200000000, 0.0003229000000000 ] - [ 0.0126369800000000, -0.0202361300000000, -0.0000226600000000 ] - [ 0.0128128900000000, -0.0200557600000000, 0.0004039400000000 ] - [ 0.0127817300000000, -0.0198936100000000, 0.0002215400000000 ] - [ -0.0000317100000000, -0.0111612800000000, 0.0091659700000000 ] - [ 0.0019586000000000, -0.0099533200000000, 0.0062029700000000 ] - [ 0.0016487800000000, -0.0099280900000000, 0.0058390900000000 ] - [ 0.0013178100000000, -0.0096910300000000, 0.0059523000000000 ] - [ -0.0037642900000000, 0.0964615900000000, -0.0201795900000000 ] - [ -0.0044988700000000, 0.0234107700000000, -0.0144824800000000 ] - [ -0.0041851300000000, 0.0218844900000000, -0.0149289500000000 ] - [ -0.0042174500000000, 0.0226099600000000, -0.0142414500000000 ] - [ -0.0041770500000000, -0.0228482900000000, -0.0147095400000000 ] - [ -0.0044781700000000, -0.0226530100000000, -0.0145207300000000 ] - [ -0.0044120400000000, -0.0229472600000000, -0.0146635800000000 ] - [ -0.0042952100000000, -0.0231368300000000, -0.0141262100000000 ] - [ 0.0042886600000000, -0.0230184000000000, 0.0144410500000000 ] - [ 0.0043522300000000, -0.0229194200000000, 0.0146617600000000 ] - [ 0.0044411900000000, -0.0222793600000000, 0.0141082100000000 ] - [ 0.0067591600000000, -0.0203725800000000, 0.0127101500000000 ] - [ -0.0003987600000000, 0.0191139700000000, 0.0141303900000000 ] - [ 0.0050367700000000, 0.0216532500000000, 0.0142738700000000 ] - [ 0.0046226300000000, 0.0191327900000000, 0.0157070500000000 ] - [ 0.0025381700000000, 0.0216794700000000, 0.0140451800000000 ]- atom: 89 displacement: [ -0.0051279459638690, 0.0000000000000000, 0.0085851132893887 ] forces: - [ 0.0042056300000000, -0.0326262100000000, 0.0184542300000000 ] - [ 0.0050390500000000, -0.0326978700000000, 0.0186109800000000 ] - [ 0.0010539400000000, -0.0323403200000000, 0.0187966100000000 ] - [ 0.0050934400000000, -0.0328713600000000, 0.0180055100000000 ] - [ -0.0122651500000000, 0.0519258300000000, 0.0079738400000000 ] - [ -0.0118893200000000, 0.0520812500000000, 0.0079811900000000 ] - [ -0.0117313100000000, 0.0519302600000000, 0.0075118100000000 ] - [ -0.0121469200000000, 0.0526312600000000, 0.0073944900000000 ] - [ -0.0086561200000000, -0.0338910100000000, -0.0131828900000000 ] - [ -0.0043683000000000, -0.0322373100000000, -0.0184968800000000 ] - [ -0.0048209100000000, -0.0328335800000000, -0.0190818200000000 ] - [ -0.0041876700000000, -0.0322231200000000, -0.0184363900000000 ] - [ -0.0020083100000000, 0.0322840600000000, -0.0205705600000000 ] - [ -0.0046605200000000, 0.0326124500000000, -0.0189213900000000 ] - [ -0.0050426100000000, 0.0325626100000000, -0.0186091300000000 ] - [ -0.0042589800000000, 0.0323841100000000, -0.0183925400000000 ] - [ 0.0041237600000000, 0.0321481900000000, 0.0185656800000000 ] - [ 0.0044701700000000, 0.0324974600000000, 0.0187324200000000 ] - [ 0.0039207000000000, 0.0324165800000000, 0.0185381900000000 ] - [ 0.0048260200000000, 0.0320314000000000, 0.0182037800000000 ] - [ -0.0777670700000000, -0.0051956900000000, 0.0386932300000000 ] - [ -0.0596336000000000, 0.0048822200000000, 0.0027219000000000 ] - [ -0.0591399700000000, 0.0051047200000000, 0.0034475100000000 ] - [ -0.0590226600000000, 0.0051184700000000, 0.0035187200000000 ] - [ 0.0589362900000000, 0.0053505100000000, -0.0034261000000000 ] - [ 0.0592213700000000, 0.0054145300000000, -0.0032994200000000 ] - [ 0.0590803600000000, 0.0049293700000000, -0.0031122400000000 ] - [ 0.0592646700000000, 0.0053614100000000, -0.0032050300000000 ] - [ 0.0593784900000000, -0.0048993200000000, -0.0032090300000000 ] - [ 0.0587373300000000, -0.0053433200000000, -0.0031371700000000 ] - [ 0.0615722400000000, -0.0060041900000000, -0.0036725200000000 ] - [ 0.0597034900000000, -0.0061836800000000, -0.0028717500000000 ] - [ -0.0596885600000000, -0.0024147900000000, 0.0056319800000000 ] - [ -0.0596587700000000, -0.0051389000000000, 0.0031532200000000 ] - [ -0.0590358800000000, -0.0051177500000000, 0.0034132800000000 ] - [ -0.0593921900000000, -0.0050774900000000, 0.0032688100000000 ] - [ -0.0117805600000000, -0.0519918100000000, 0.0076163700000000 ] - [ -0.0125084100000000, -0.0530796600000000, 0.0074337400000000 ] - [ -0.0118482700000000, -0.0574798700000000, 0.0088443300000000 ] - [ -0.0121807700000000, -0.0520469800000000, 0.0078768400000000 ] - [ 0.0128786900000000, -0.0523946200000000, -0.0064159300000000 ] - [ 0.0090453000000000, -0.0526767300000000, -0.0072011300000000 ] - [ 0.0119115400000000, -0.0525126000000000, -0.0078973400000000 ] - [ 0.0120065500000000, -0.0521570600000000, -0.0077844700000000 ] - [ 0.0118580800000000, 0.0526697100000000, -0.0079196000000000 ] - [ 0.0120222400000000, 0.0522004700000000, -0.0084458600000000 ] - [ 0.0120353700000000, 0.0522476000000000, -0.0080781500000000 ] - [ 0.0119660800000000, 0.0520068600000000, -0.0078559100000000 ] - [ 0.0016199200000000, 0.0023729100000000, 0.0016451400000000 ] - [ 0.0003221700000000, 0.0000567700000000, 0.0001577800000000 ] - [ 0.0001054000000000, -0.0004054600000000, 0.0000290300000000 ] - [ -0.0003999100000000, -0.0001507800000000, -0.0000563400000000 ] - [ 0.0006244400000000, 0.0005365500000000, 0.0001963100000000 ] - [ -0.0007499900000000, -0.0000075700000000, -0.0004224300000000 ] - [ -0.0124205700000000, 0.0069844900000000, 0.0005901700000000 ] - [ 0.0017414900000000, -0.0011792000000000, 0.0024506900000000 ] - [ -0.0015290100000000, -0.0098023400000000, -0.0062363100000000 ] - [ -0.0012766900000000, -0.0096693900000000, -0.0059701200000000 ] - [ -0.0009915100000000, -0.0096709700000000, -0.0063972000000000 ] - [ -0.0013649800000000, -0.0095928500000000, -0.0058259100000000 ] - [ -0.0015346700000000, 0.0097894500000000, -0.0063625700000000 ] - [ -0.0006104100000000, 0.0095808100000000, -0.0057491100000000 ] - [ -0.0012771800000000, 0.0096767700000000, -0.0062079000000000 ] - [ -0.0014421000000000, 0.0102579800000000, -0.0061744100000000 ] - [ -0.0001280500000000, 0.0096383500000000, 0.0094600600000000 ] - [ 0.0014379000000000, 0.0097779200000000, 0.0061565400000000 ] - [ 0.0014683500000000, 0.0096658100000000, 0.0060130900000000 ] - [ 0.0013137600000000, 0.0098260500000000, 0.0062292800000000 ] - [ 0.0128328800000000, 0.0208203700000000, -0.0002372000000000 ] - [ 0.0128446100000000, 0.0199380300000000, 0.0001613400000000 ] - [ 0.0129600300000000, 0.0229872400000000, -0.0006157100000000 ] - [ 0.0125478900000000, 0.0198726100000000, 0.0001853400000000 ] - [ -0.0133821900000000, 0.0190106600000000, -0.0013368700000000 ] - [ -0.0148119800000000, 0.0205582700000000, -0.0001709500000000 ] - [ -0.0128282200000000, 0.0198228700000000, -0.0002202900000000 ] - [ -0.0128902100000000, 0.0200990600000000, -0.0000157900000000 ] - [ -0.0130447300000000, -0.0199354100000000, -0.0001475200000000 ] - [ -0.0109390300000000, -0.0216030500000000, 0.0028496300000000 ] - [ -0.0127916900000000, -0.0199184100000000, -0.0003234100000000 ] - [ -0.0129175000000000, -0.0199319300000000, -0.0000047400000000 ] - [ 0.0128627900000000, -0.0199780100000000, 0.0002575100000000 ] - [ 0.0128481800000000, -0.0199804000000000, 0.0003856600000000 ] - [ 0.0126820700000000, -0.0196185800000000, 0.0002598900000000 ] - [ 0.0127622100000000, -0.0199915100000000, 0.0001893300000000 ] - [ 0.0012426700000000, -0.0137309500000000, 0.0062644300000000 ] - [ 0.0016291600000000, -0.0098557400000000, 0.0061611100000000 ] - [ 0.0012451300000000, -0.0096127000000000, 0.0058976800000000 ] - [ 0.0014616400000000, -0.0096734100000000, 0.0062420100000000 ] - [ 0.0325582200000000, 0.0281961500000000, -0.0687805900000000 ] - [ -0.0054362900000000, 0.0226697900000000, -0.0152613400000000 ] - [ -0.0045356100000000, 0.0232291700000000, -0.0144484900000000 ] - [ -0.0042905000000000, 0.0226191200000000, -0.0151162000000000 ] - [ -0.0054163200000000, -0.0230571500000000, -0.0121564000000000 ] - [ -0.0039919000000000, -0.0227074800000000, -0.0145798300000000 ] - [ -0.0042255600000000, -0.0228879200000000, -0.0141826800000000 ] - [ -0.0043274900000000, -0.0224681500000000, -0.0147051400000000 ] - [ 0.0045729300000000, -0.0227511600000000, 0.0144831400000000 ] - [ 0.0045204500000000, -0.0229109500000000, 0.0142540900000000 ] - [ 0.0040071500000000, -0.0223929300000000, 0.0155393900000000 ] - [ 0.0046786700000000, -0.0199592700000000, 0.0179497200000000 ] - [ 0.0057031100000000, 0.0236835300000000, 0.0148945600000000 ] - [ 0.0040726000000000, 0.0233000100000000, 0.0138279900000000 ] - [ 0.0039905600000000, 0.0248947700000000, 0.0138883800000000 ] - [ 0.0042399300000000, 0.0222220700000000, 0.0139207900000000 ]- atom: 89 displacement: [ 0.0051279459638690, 0.0000000000000000, -0.0085851132893887 ] forces: - [ 0.0053059000000000, -0.0323790800000000, 0.0183173100000000 ] - [ 0.0044874200000000, -0.0323177600000000, 0.0182110400000000 ] - [ 0.0083502800000000, -0.0326136000000000, 0.0179378300000000 ] - [ 0.0044283900000000, -0.0321234200000000, 0.0187845700000000 ] - [ -0.0116943100000000, 0.0525920300000000, 0.0076061900000000 ] - [ -0.0121225300000000, 0.0523762800000000, 0.0075528500000000 ] - [ -0.0122643500000000, 0.0525641600000000, 0.0080391900000000 ] - [ -0.0118215100000000, 0.0518778600000000, 0.0081694700000000 ] - [ -0.0008467800000000, -0.0310242800000000, -0.0235799700000000 ] - [ -0.0051358100000000, -0.0327857000000000, -0.0183541100000000 ] - [ -0.0046954600000000, -0.0321637400000000, -0.0176808700000000 ] - [ -0.0053100100000000, -0.0328074800000000, -0.0184306400000000 ] - [ -0.0075185300000000, 0.0327463000000000, -0.0162218700000000 ] - [ -0.0048689300000000, 0.0324004200000000, -0.0178627300000000 ] - [ -0.0044789200000000, 0.0324291500000000, -0.0181653000000000 ] - [ -0.0052401300000000, 0.0326258100000000, -0.0184235000000000 ] - [ 0.0053902800000000, 0.0328477800000000, 0.0182080200000000 ] - [ 0.0050476000000000, 0.0325326300000000, 0.0181174200000000 ] - [ 0.0056063500000000, 0.0325814800000000, 0.0182254800000000 ] - [ 0.0046809900000000, 0.0330073200000000, 0.0186723100000000 ] - [ -0.0420825800000000, 0.0152087500000000, -0.0300592100000000 ] - [ -0.0589578900000000, 0.0055842200000000, 0.0039480200000000 ] - [ -0.0594856800000000, 0.0053362000000000, 0.0032124700000000 ] - [ -0.0596687700000000, 0.0053676200000000, 0.0031346600000000 ] - [ 0.0596828700000000, 0.0050666400000000, -0.0032495700000000 ] - [ 0.0594761300000000, 0.0050823900000000, -0.0033560700000000 ] - [ 0.0595499100000000, 0.0055120900000000, -0.0035473400000000 ] - [ 0.0594455900000000, 0.0051412400000000, -0.0034578300000000 ] - [ 0.0592594900000000, -0.0055442500000000, -0.0034662600000000 ] - [ 0.0599403900000000, -0.0051414100000000, -0.0035244500000000 ] - [ 0.0570688200000000, -0.0044336000000000, -0.0030052300000000 ] - [ 0.0589572200000000, -0.0042726200000000, -0.0037590700000000 ] - [ -0.0588987300000000, -0.0080857300000000, 0.0009682000000000 ] - [ -0.0590467400000000, -0.0053568000000000, 0.0035101400000000 ] - [ -0.0595985800000000, -0.0053268600000000, 0.0032546600000000 ] - [ -0.0593318400000000, -0.0054190800000000, 0.0033877900000000 ] - [ -0.0121792700000000, -0.0525523300000000, 0.0079449900000000 ] - [ -0.0115190000000000, -0.0513769000000000, 0.0080813500000000 ] - [ -0.0121184500000000, -0.0470231400000000, 0.0067229100000000 ] - [ -0.0118655000000000, -0.0523499900000000, 0.0076184000000000 ] - [ 0.0111269100000000, -0.0521174800000000, -0.0091285800000000 ] - [ 0.0147980500000000, -0.0517097900000000, -0.0083551400000000 ] - [ 0.0120526900000000, -0.0520115600000000, -0.0076608300000000 ] - [ 0.0120057100000000, -0.0522917800000000, -0.0077452000000000 ] - [ 0.0121120100000000, 0.0518691600000000, -0.0076643300000000 ] - [ 0.0119853300000000, 0.0522535800000000, -0.0070509900000000 ] - [ 0.0119179500000000, 0.0523024500000000, -0.0074905800000000 ] - [ 0.0120809400000000, 0.0523949400000000, -0.0076397500000000 ] - [ -0.0016768600000000, -0.0023959100000000, -0.0016185000000000 ] - [ -0.0003085400000000, -0.0000573200000000, -0.0001648100000000 ] - [ -0.0000988000000000, 0.0004028000000000, -0.0000386400000000 ] - [ 0.0003969000000000, 0.0001537200000000, 0.0000460900000000 ] - [ -0.0006399500000000, -0.0005544300000000, -0.0002086600000000 ] - [ 0.0007544000000000, -0.0000100700000000, 0.0004212600000000 ] - [ 0.0124275900000000, -0.0069446900000000, -0.0005580900000000 ] - [ -0.0018069800000000, 0.0011087100000000, -0.0024869900000000 ] - [ -0.0013473200000000, -0.0096855300000000, -0.0060397100000000 ] - [ -0.0015894600000000, -0.0098018600000000, -0.0062741100000000 ] - [ -0.0019006700000000, -0.0097988100000000, -0.0058576500000000 ] - [ -0.0014935800000000, -0.0098890400000000, -0.0064343500000000 ] - [ -0.0013421700000000, 0.0096869900000000, -0.0059009300000000 ] - [ -0.0022555500000000, 0.0098923300000000, -0.0065216400000000 ] - [ -0.0015990600000000, 0.0098003600000000, -0.0060533500000000 ] - [ -0.0014315700000000, 0.0092281500000000, -0.0060865100000000 ] - [ 0.0031088700000000, 0.0099138100000000, 0.0025838200000000 ] - [ 0.0014290600000000, 0.0096932900000000, 0.0060884300000000 ] - [ 0.0014091800000000, 0.0098115400000000, 0.0062468500000000 ] - [ 0.0015530500000000, 0.0096555000000000, 0.0060301900000000 ] - [ 0.0129062000000000, 0.0192539700000000, 0.0006835500000000 ] - [ 0.0129021600000000, 0.0201193700000000, 0.0002884100000000 ] - [ 0.0127944100000000, 0.0170524300000000, 0.0010592100000000 ] - [ 0.0132066500000000, 0.0202017400000000, 0.0002521900000000 ] - [ -0.0123580900000000, 0.0210449300000000, 0.0008864500000000 ] - [ -0.0109004200000000, 0.0195054400000000, -0.0002647400000000 ] - [ -0.0129126200000000, 0.0202305500000000, -0.0002279000000000 ] - [ -0.0128606900000000, 0.0199676700000000, -0.0004315500000000 ] - [ -0.0126947000000000, -0.0201284200000000, -0.0003065700000000 ] - [ -0.0148047400000000, -0.0184862900000000, -0.0032660600000000 ] - [ -0.0129508200000000, -0.0201408500000000, -0.0001359300000000 ] - [ -0.0128331600000000, -0.0201313100000000, -0.0004363700000000 ] - [ 0.0128864600000000, -0.0200901700000000, 0.0001888800000000 ] - [ 0.0128991900000000, -0.0200923700000000, 0.0000580800000000 ] - [ 0.0130637200000000, -0.0204376500000000, 0.0001886500000000 ] - [ 0.0129783400000000, -0.0200724800000000, 0.0002688200000000 ] - [ 0.0016322900000000, -0.0057645400000000, 0.0060204000000000 ] - [ 0.0012307400000000, -0.0096323600000000, 0.0060952000000000 ] - [ 0.0016315600000000, -0.0098614500000000, 0.0063607100000000 ] - [ 0.0014170600000000, -0.0097844200000000, 0.0060207600000000 ] - [ -0.0400379600000000, 0.0176740400000000, 0.0379597800000000 ] - [ -0.0033147600000000, 0.0229690900000000, -0.0138773500000000 ] - [ -0.0042163000000000, 0.0224132900000000, -0.0146777600000000 ] - [ -0.0044570300000000, 0.0230028300000000, -0.0140177300000000 ] - [ -0.0033284300000000, -0.0226195800000000, -0.0169998500000000 ] - [ -0.0047572800000000, -0.0229262600000000, -0.0145632800000000 ] - [ -0.0045284200000000, -0.0227522400000000, -0.0149469200000000 ] - [ -0.0044312600000000, -0.0231489100000000, -0.0144378500000000 ] - [ 0.0041681600000000, -0.0228899900000000, 0.0146627300000000 ] - [ 0.0042170300000000, -0.0227198500000000, 0.0148657900000000 ] - [ 0.0047470400000000, -0.0232501200000000, 0.0135773200000000 ] - [ 0.0040709200000000, -0.0256603300000000, 0.0112114600000000 ] - [ 0.0030839300000000, 0.0219708500000000, 0.0142450900000000 ] - [ 0.0046790000000000, 0.0223273500000000, 0.0153083800000000 ] - [ 0.0047533300000000, 0.0207504000000000, 0.0152573000000000 ] - [ 0.0045230000000000, 0.0234240300000000, 0.0152121300000000 ]