# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fbed3e81-8eaf-4b06-832b-e35bdc4071a7/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 Na6P2H2O9 / C2/c (15) / materials id 722834](https://mdr.nims.go.jp/datasets/920c0947-523f-47ac-a232-e3d55b8164c2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.787014500000000, -2.710597495000000, 0.033631790000000 ] # a - [ 4.787014500000000, 2.710597495000000, 0.033631790000000 ] # b - [ 3.827853200000000, 0.000000000000000, 16.516198060000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.656633250000000, 0.710008250000000, 0.047366160000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.289991750000000, 0.343366750000000, 0.452633840000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.343366750000000, 0.289991750000000, 0.952633840000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.710008250000000, 0.656633250000000, 0.547366160000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.905385190000000, 0.093196550000000, 0.401057770000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.906803450000000, 0.094614810000000, 0.098942230000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.094614810000000, 0.906803450000000, 0.598942230000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.093196550000000, 0.905385190000000, 0.901057770000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.480972560000000, 0.816020420000000, 0.215529120000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.183979580000000, 0.519027440000000, 0.284470880000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.519027440000000, 0.183979580000000, 0.784470880000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.816020420000000, 0.480972560000000, 0.715529120000000 ] mass: 22.989769 - symbol: P # 13 coordinates: [ 0.770481480000000, 0.547782640000000, 0.886359540000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.452217360000000, 0.229518520000000, 0.613640460000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.229518520000000, 0.452217360000000, 0.113640460000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.547782640000000, 0.770481480000000, 0.386359540000000 ] mass: 30.973762 - symbol: H # 17 coordinates: [ 0.063220630000000, 0.764535030000000, 0.773135940000000 ] mass: 1.007940 - symbol: H # 18 coordinates: [ 0.235464970000000, 0.936779370000000, 0.726864060000000 ] mass: 1.007940 - symbol: H # 19 coordinates: [ 0.936779370000000, 0.235464970000000, 0.226864060000000 ] mass: 1.007940 - symbol: H # 20 coordinates: [ 0.764535030000000, 0.063220630000000, 0.273135940000000 ] mass: 1.007940 - symbol: O # 21 coordinates: [ 0.040473150000000, 0.959526850000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.959526850000000, 0.040473150000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.874736940000000, 0.334173800000000, 0.963812380000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.665826200000000, 0.125263060000000, 0.536187620000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.125263060000000, 0.665826200000000, 0.036187620000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.334173800000000, 0.874736940000000, 0.463812380000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.508659000000000, 0.554341200000000, 0.351838940000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.445658800000000, 0.491341000000000, 0.148161060000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.491341000000000, 0.445658800000000, 0.648161060000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.554341200000000, 0.508659000000000, 0.851838940000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.487173350000000, 0.036616970000000, 0.322020560000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.963383030000000, 0.512826650000000, 0.177979440000000 ] mass: 15.999400 - symbol: O # 33 coordinates: [ 0.512826650000000, 0.963383030000000, 0.677979440000000 ] mass: 15.999400 - symbol: O # 34 coordinates: [ 0.036616970000000, 0.487173350000000, 0.822020560000000 ] mass: 15.999400 - symbol: O # 35 coordinates: [ 0.629313950000000, 0.859552850000000, 0.906719610000000 ] mass: 15.999400 - symbol: O # 36 coordinates: [ 0.140447150000000, 0.370686050000000, 0.593280390000000 ] mass: 15.999400 - symbol: O # 37 coordinates: [ 0.370686050000000, 0.140447150000000, 0.093280390000000 ] mass: 15.999400 - symbol: O # 38 coordinates: [ 0.859552850000000, 0.629313950000000, 0.406719610000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.104619584990928, -0.184461175413283, -0.024247009616582 ] # a* - [ 0.104619584990928, 0.184461175413283, -0.024247009616582 ] # b* - [ -0.000426071896149, 0.000000000000000, 0.060645369898834 ] # c*unit_cell: lattice: - [ 9.574028999999999, 0.000000000000000, 0.067263580000000 ] # a - [ 0.000000000000000, 5.421194990000000, 0.000000000000000 ] # b - [ 3.827853200000000, 0.000000000000000, 16.516198060000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.183320750000000, 0.526687500000000, 0.047366160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.816679250000000, 0.526687500000000, 0.452633840000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.816679250000000, 0.473312500000000, 0.952633840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.183320750000000, 0.473312500000000, 0.547366160000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.999290870000000, 0.093905680000000, 0.401057770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000709130000000, 0.093905680000000, 0.098942230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000709130000000, 0.906094320000000, 0.598942230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.999290870000000, 0.906094320000000, 0.901057770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.648496490000000, 0.167523930000000, 0.215529120000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.851503510000000, 0.667523930000000, 0.284470880000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.351503510000000, 0.832476070000000, 0.784470880000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.148496490000000, 0.332476070000000, 0.715529120000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.683320750000000, 0.026687500000000, 0.047366160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.316679250000000, 0.026687500000000, 0.452633840000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.316679250000000, 0.973312500000000, 0.952633840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.683320750000000, 0.973312500000000, 0.547366160000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.499290870000000, 0.593905680000000, 0.401057770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.500709130000000, 0.593905680000000, 0.098942230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.500709130000000, 0.406094320000000, 0.598942230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.499290870000000, 0.406094320000000, 0.901057770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.148496490000000, 0.667523930000000, 0.215529120000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.351503510000000, 0.167523930000000, 0.284470880000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.851503510000000, 0.332476070000000, 0.784470880000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.648496490000000, 0.832476070000000, 0.715529120000000 ] mass: 22.989769 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.159132060000000, 0.388650580000000, 0.886359540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.340867940000000, 0.888650580000000, 0.613640460000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.840867940000000, 0.611349420000000, 0.113640460000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.659132060000000, 0.111349420000000, 0.386359540000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.659132060000000, 0.888650580000000, 0.886359540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.840867940000000, 0.388650580000000, 0.613640460000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 31 coordinates: [ 0.340867940000000, 0.111349420000000, 0.113640460000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 32 coordinates: [ 0.159132060000000, 0.611349420000000, 0.386359540000000 ] mass: 30.973762 reduced_to: 28 - symbol: H # 33 coordinates: [ 0.913877830000000, 0.850657200000000, 0.773135940000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.086122170000000, 0.850657200000000, 0.726864060000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.086122170000000, 0.149342800000000, 0.226864060000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.913877830000000, 0.149342800000000, 0.273135940000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.413877830000000, 0.350657200000000, 0.773135940000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.586122170000000, 0.350657200000000, 0.726864060000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 39 coordinates: [ 0.586122170000000, 0.649342800000000, 0.226864060000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 40 coordinates: [ 0.413877830000000, 0.649342800000000, 0.273135940000000 ] mass: 1.007940 reduced_to: 36 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.959526850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.040473150000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.104455370000000, 0.229718430000000, 0.963812380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.395544630000000, 0.729718430000000, 0.536187620000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.895544630000000, 0.770281570000000, 0.036187620000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.604455370000000, 0.270281570000000, 0.463812380000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.031500100000000, 0.522841100000000, 0.351838940000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.968499900000000, 0.522841100000000, 0.148161060000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.968499900000000, 0.477158900000000, 0.648161060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.031500100000000, 0.477158900000000, 0.851838940000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.761895160000000, 0.274721810000000, 0.322020560000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.738104840000000, 0.774721810000000, 0.177979440000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.238104840000000, 0.725278190000000, 0.677979440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.261895160000000, 0.225278190000000, 0.822020560000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.244433400000000, 0.615119450000000, 0.906719610000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.255566600000000, 0.115119450000000, 0.593280390000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.755566600000000, 0.384880550000000, 0.093280390000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.744433400000000, 0.884880550000000, 0.406719610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.459526850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.540473150000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.604455370000000, 0.729718430000000, 0.963812380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 62 coordinates: [ 0.895544630000000, 0.229718430000000, 0.536187620000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 63 coordinates: [ 0.395544630000000, 0.270281570000000, 0.036187620000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.104455370000000, 0.770281570000000, 0.463812380000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 65 coordinates: [ 0.531500100000000, 0.022841100000000, 0.351838940000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 66 coordinates: [ 0.468499900000000, 0.022841100000000, 0.148161060000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 67 coordinates: [ 0.468499900000000, 0.977158900000000, 0.648161060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 68 coordinates: [ 0.531500100000000, 0.977158900000000, 0.851838940000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 69 coordinates: [ 0.261895160000000, 0.774721810000000, 0.322020560000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 70 coordinates: [ 0.238104840000000, 0.274721810000000, 0.177979440000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 71 coordinates: [ 0.738104840000000, 0.225278190000000, 0.677979440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 72 coordinates: [ 0.761895160000000, 0.725278190000000, 0.822020560000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 73 coordinates: [ 0.744433400000000, 0.115119450000000, 0.906719610000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.755566600000000, 0.615119450000000, 0.593280390000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 75 coordinates: [ 0.255566600000000, 0.884880550000000, 0.093280390000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 76 coordinates: [ 0.244433400000000, 0.384880550000000, 0.406719610000000 ] mass: 15.999400 reduced_to: 58supercell: lattice: - [ 9.574028999999999, 0.000000000000000, 0.067263580000000 ] # a - [ 0.000000000000000, 5.421194990000000, 0.000000000000000 ] # b - [ 3.827853200000000, 0.000000000000000, 16.516198060000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.183320750000000, 0.526687500000000, 0.047366160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.816679250000000, 0.526687500000000, 0.452633840000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.816679250000000, 0.473312500000000, 0.952633840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.183320750000000, 0.473312500000000, 0.547366160000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.999290870000000, 0.093905680000000, 0.401057770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000709130000000, 0.093905680000000, 0.098942230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000709130000000, 0.906094320000000, 0.598942230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.999290870000000, 0.906094320000000, 0.901057770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.648496490000000, 0.167523930000000, 0.215529120000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.851503510000000, 0.667523930000000, 0.284470880000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.351503510000000, 0.832476070000000, 0.784470880000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.148496490000000, 0.332476070000000, 0.715529120000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.683320750000000, 0.026687500000000, 0.047366160000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.316679250000000, 0.026687500000000, 0.452633840000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.316679250000000, 0.973312500000000, 0.952633840000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.683320750000000, 0.973312500000000, 0.547366160000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 17 coordinates: [ 0.499290870000000, 0.593905680000000, 0.401057770000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 18 coordinates: [ 0.500709130000000, 0.593905680000000, 0.098942230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 19 coordinates: [ 0.500709130000000, 0.406094320000000, 0.598942230000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 20 coordinates: [ 0.499290870000000, 0.406094320000000, 0.901057770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 21 coordinates: [ 0.148496490000000, 0.667523930000000, 0.215529120000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 22 coordinates: [ 0.351503510000000, 0.167523930000000, 0.284470880000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 23 coordinates: [ 0.851503510000000, 0.332476070000000, 0.784470880000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 24 coordinates: [ 0.648496490000000, 0.832476070000000, 0.715529120000000 ] mass: 22.989769 reduced_to: 12 - symbol: P # 25 coordinates: [ 0.159132060000000, 0.388650580000000, 0.886359540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.340867940000000, 0.888650580000000, 0.613640460000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.840867940000000, 0.611349420000000, 0.113640460000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.659132060000000, 0.111349420000000, 0.386359540000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.659132060000000, 0.888650580000000, 0.886359540000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 30 coordinates: [ 0.840867940000000, 0.388650580000000, 0.613640460000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 31 coordinates: [ 0.340867940000000, 0.111349420000000, 0.113640460000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 32 coordinates: [ 0.159132060000000, 0.611349420000000, 0.386359540000000 ] mass: 30.973762 reduced_to: 28 - symbol: H # 33 coordinates: [ 0.913877830000000, 0.850657200000000, 0.773135940000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.086122170000000, 0.850657200000000, 0.726864060000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 35 coordinates: [ 0.086122170000000, 0.149342800000000, 0.226864060000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 36 coordinates: [ 0.913877830000000, 0.149342800000000, 0.273135940000000 ] mass: 1.007940 reduced_to: 36 - symbol: H # 37 coordinates: [ 0.413877830000000, 0.350657200000000, 0.773135940000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 38 coordinates: [ 0.586122170000000, 0.350657200000000, 0.726864060000000 ] mass: 1.007940 reduced_to: 34 - symbol: H # 39 coordinates: [ 0.586122170000000, 0.649342800000000, 0.226864060000000 ] mass: 1.007940 reduced_to: 35 - symbol: H # 40 coordinates: [ 0.413877830000000, 0.649342800000000, 0.273135940000000 ] mass: 1.007940 reduced_to: 36 - symbol: O # 41 coordinates: [ 0.000000000000000, 0.959526850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.000000000000000, 0.040473150000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.104455370000000, 0.229718430000000, 0.963812380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.395544630000000, 0.729718430000000, 0.536187620000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 45 coordinates: [ 0.895544630000000, 0.770281570000000, 0.036187620000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.604455370000000, 0.270281570000000, 0.463812380000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.031500100000000, 0.522841100000000, 0.351838940000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.968499900000000, 0.522841100000000, 0.148161060000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 49 coordinates: [ 0.968499900000000, 0.477158900000000, 0.648161060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.031500100000000, 0.477158900000000, 0.851838940000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 51 coordinates: [ 0.761895160000000, 0.274721810000000, 0.322020560000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.738104840000000, 0.774721810000000, 0.177979440000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.238104840000000, 0.725278190000000, 0.677979440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.261895160000000, 0.225278190000000, 0.822020560000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 55 coordinates: [ 0.244433400000000, 0.615119450000000, 0.906719610000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.255566600000000, 0.115119450000000, 0.593280390000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 57 coordinates: [ 0.755566600000000, 0.384880550000000, 0.093280390000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.744433400000000, 0.884880550000000, 0.406719610000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.500000000000000, 0.459526850000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 60 coordinates: [ 0.500000000000000, 0.540473150000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 61 coordinates: [ 0.604455370000000, 0.729718430000000, 0.963812380000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 62 coordinates: [ 0.895544630000000, 0.229718430000000, 0.536187620000000 ] mass: 15.999400 reduced_to: 44 - symbol: O # 63 coordinates: [ 0.395544630000000, 0.270281570000000, 0.036187620000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 64 coordinates: [ 0.104455370000000, 0.770281570000000, 0.463812380000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 65 coordinates: [ 0.531500100000000, 0.022841100000000, 0.351838940000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 66 coordinates: [ 0.468499900000000, 0.022841100000000, 0.148161060000000 ] mass: 15.999400 reduced_to: 48 - symbol: O # 67 coordinates: [ 0.468499900000000, 0.977158900000000, 0.648161060000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 68 coordinates: [ 0.531500100000000, 0.977158900000000, 0.851838940000000 ] mass: 15.999400 reduced_to: 50 - symbol: O # 69 coordinates: [ 0.261895160000000, 0.774721810000000, 0.322020560000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 70 coordinates: [ 0.238104840000000, 0.274721810000000, 0.177979440000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 71 coordinates: [ 0.738104840000000, 0.225278190000000, 0.677979440000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 72 coordinates: [ 0.761895160000000, 0.725278190000000, 0.822020560000000 ] mass: 15.999400 reduced_to: 54 - symbol: O # 73 coordinates: [ 0.744433400000000, 0.115119450000000, 0.906719610000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 74 coordinates: [ 0.755566600000000, 0.615119450000000, 0.593280390000000 ] mass: 15.999400 reduced_to: 56 - symbol: O # 75 coordinates: [ 0.255566600000000, 0.884880550000000, 0.093280390000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 76 coordinates: [ 0.244433400000000, 0.384880550000000, 0.406719610000000 ] mass: 15.999400 reduced_to: 58displacements:- atom: 1 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ -0.0318087800000000, -0.0100123100000000, -0.0001487500000000 ] - [ 0.0000167600000000, 0.0000745800000000, -0.0001019800000000 ] - [ 0.0022123600000000, 0.0001642900000000, 0.0010500600000000 ] - [ -0.0000919200000000, -0.0000905000000000, 0.0001772600000000 ] - [ -0.0004182900000000, -0.0002162400000000, 0.0001895000000000 ] - [ -0.0000760100000000, 0.0027184500000000, -0.0025747100000000 ] - [ 0.0002082600000000, 0.0002260100000000, -0.0000320300000000 ] - [ 0.0004789100000000, -0.0001762000000000, 0.0018377700000000 ] - [ 0.0013522300000000, -0.0002194700000000, -0.0003299600000000 ] - [ -0.0001486200000000, -0.0005192100000000, -0.0011179900000000 ] - [ -0.0004276900000000, 0.0003386400000000, -0.0000783100000000 ] - [ 0.0000361300000000, 0.0003285100000000, 0.0003273200000000 ] - [ 0.0024650800000000, -0.0001191300000000, 0.0002324700000000 ] - [ 0.0002500300000000, 0.0000878800000000, 0.0001469100000000 ] - [ -0.0023532500000000, 0.0012478200000000, -0.0029947200000000 ] - [ -0.0001607800000000, -0.0000810800000000, -0.0000090500000000 ] - [ 0.0000424800000000, -0.0002133400000000, 0.0002136100000000 ] - [ 0.0059024100000000, 0.0002970900000000, 0.0015038900000000 ] - [ 0.0001430200000000, 0.0002092900000000, -0.0001415800000000 ] - [ 0.0011108700000000, -0.0002429200000000, -0.0029760900000000 ] - [ -0.0032178000000000, -0.0000615300000000, 0.0016508500000000 ] - [ 0.0004356200000000, -0.0003017400000000, 0.0009211800000000 ] - [ 0.0003977300000000, 0.0003330500000000, 0.0000437100000000 ] - [ 0.0000112600000000, 0.0002822200000000, -0.0001733200000000 ] - [ -0.0034276800000000, -0.0018324200000000, 0.0093615800000000 ] - [ -0.0005345100000000, -0.0002042000000000, 0.0001661600000000 ] - [ 0.0117976800000000, -0.0000651400000000, -0.0064586900000000 ] - [ 0.0010715900000000, 0.0003978000000000, -0.0002705900000000 ] - [ 0.0023404600000000, 0.0010263200000000, -0.0021019100000000 ] - [ -0.0002432300000000, -0.0000556400000000, -0.0000483300000000 ] - [ 0.0046146500000000, -0.0058409500000000, 0.0088493500000000 ] - [ -0.0003843300000000, -0.0001554300000000, 0.0008701800000000 ] - [ 0.0007320600000000, 0.0007854600000000, -0.0004425600000000 ] - [ -0.0003220900000000, 0.0006401200000000, 0.0004662100000000 ] - [ -0.0030057200000000, -0.0013131200000000, 0.0013794900000000 ] - [ 0.0000990100000000, -0.0003189500000000, -0.0006796500000000 ] - [ -0.0003534600000000, 0.0004239700000000, -0.0001465600000000 ] - [ -0.0002816900000000, 0.0007010100000000, 0.0002424000000000 ] - [ 0.0014172000000000, -0.0000920300000000, -0.0004466800000000 ] - [ 0.0005305800000000, -0.0007728900000000, 0.0000041600000000 ] - [ -0.0003682800000000, -0.0005791800000000, -0.0001781200000000 ] - [ 0.0022431800000000, 0.0009879500000000, 0.0000334100000000 ] - [ 0.0047405100000000, 0.0031715800000000, -0.0005182700000000 ] - [ 0.0002937700000000, 0.0005408600000000, 0.0000325100000000 ] - [ -0.0049510900000000, 0.0007297100000000, 0.0010406300000000 ] - [ -0.0004672700000000, -0.0005661500000000, -0.0000339400000000 ] - [ 0.0003650700000000, -0.0002000000000000, 0.0003068300000000 ] - [ 0.0061719900000000, 0.0003352600000000, -0.0035894700000000 ] - [ 0.0001294300000000, 0.0002184200000000, -0.0004618200000000 ] - [ 0.0001398800000000, 0.0007225100000000, -0.0010347800000000 ] - [ -0.0000415300000000, -0.0004381500000000, 0.0002628400000000 ] - [ -0.0033937200000000, 0.0009531000000000, 0.0029502800000000 ] - [ -0.0000373700000000, 0.0001764300000000, 0.0000809700000000 ] - [ 0.0016548000000000, 0.0001382700000000, -0.0020708000000000 ] - [ 0.0048302000000000, 0.0013272100000000, -0.0001899500000000 ] - [ -0.0001274600000000, -0.0001148900000000, -0.0002042800000000 ] - [ -0.0038423500000000, -0.0012302700000000, 0.0001486400000000 ] - [ 0.0000395900000000, 0.0001017500000000, 0.0002481500000000 ] - [ 0.0004980800000000, -0.0002966900000000, 0.0000774000000000 ] - [ -0.0016991000000000, 0.0000506800000000, -0.0001142800000000 ] - [ -0.0029100000000000, -0.0003440600000000, 0.0014059900000000 ] - [ 0.0003239400000000, 0.0005455600000000, 0.0001310200000000 ] - [ 0.0039757400000000, -0.0010428300000000, -0.0011124600000000 ] - [ -0.0001183100000000, -0.0006054500000000, -0.0005218200000000 ] - [ -0.0008122900000000, -0.0002890100000000, 0.0002875800000000 ] - [ -0.0029634400000000, 0.0006840300000000, -0.0026642800000000 ] - [ 0.0003641100000000, 0.0002267600000000, -0.0003823600000000 ] - [ -0.0007558700000000, 0.0002864900000000, 0.0012572500000000 ] - [ 0.0003011000000000, 0.0002079500000000, -0.0011209200000000 ] - [ 0.0021646100000000, 0.0006009100000000, -0.0042695800000000 ] - [ -0.0002004000000000, 0.0000440300000000, 0.0003784400000000 ] - [ -0.0007846400000000, 0.0002266200000000, 0.0005338100000000 ] - [ -0.0014584500000000, -0.0007695600000000, 0.0001269100000000 ] - [ -0.0001307300000000, -0.0001482600000000, -0.0000462500000000 ] - [ 0.0062176100000000, 0.0067791000000000, 0.0011203700000000 ] - [ 0.0001981600000000, 0.0001912500000000, -0.0002702300000000 ]- atom: 1 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ 0.0315874900000000, 0.0105068600000000, -0.0002224100000000 ] - [ 0.0002410200000000, 0.0000913000000000, 0.0000460900000000 ] - [ -0.0019627100000000, -0.0003337100000000, -0.0011182900000000 ] - [ -0.0001647900000000, -0.0000758500000000, -0.0001195600000000 ] - [ 0.0000632100000000, -0.0002175900000000, 0.0000915800000000 ] - [ 0.0004611300000000, -0.0031736300000000, 0.0023022200000000 ] - [ 0.0001473200000000, 0.0002066100000000, -0.0002513900000000 ] - [ -0.0008246500000000, 0.0006149400000000, -0.0015633900000000 ] - [ -0.0013116200000000, -0.0003975900000000, 0.0003665700000000 ] - [ 0.0001072000000000, -0.0000961400000000, 0.0010872300000000 ] - [ 0.0003804600000000, 0.0002761600000000, 0.0000493100000000 ] - [ 0.0000084800000000, 0.0002851900000000, -0.0002937100000000 ] - [ -0.0027292900000000, 0.0002865900000000, -0.0001736100000000 ] - [ 0.0000054300000000, 0.0000780100000000, -0.0002030400000000 ] - [ 0.0025760700000000, -0.0014159100000000, 0.0029478200000000 ] - [ -0.0000964800000000, -0.0000856400000000, 0.0000671000000000 ] - [ -0.0003991900000000, -0.0002203600000000, 0.0000735500000000 ] - [ -0.0054966100000000, -0.0007227200000000, -0.0017599300000000 ] - [ 0.0002109800000000, 0.0002244400000000, -0.0001416400000000 ] - [ -0.0014649600000000, 0.0006671000000000, 0.0032382600000000 ] - [ 0.0032490000000000, -0.0005627800000000, -0.0016520600000000 ] - [ -0.0004819600000000, -0.0003132700000000, -0.0009523800000000 ] - [ -0.0004385600000000, 0.0002828300000000, -0.0000777900000000 ] - [ 0.0000303500000000, 0.0003313000000000, 0.0002038000000000 ] - [ 0.0042778100000000, 0.0015690200000000, -0.0091338300000000 ] - [ -0.0002481700000000, -0.0000640000000000, -0.0003554900000000 ] - [ -0.0126519500000000, 0.0003288800000000, 0.0064111800000000 ] - [ -0.0002894400000000, -0.0001299700000000, 0.0004659300000000 ] - [ -0.0015656400000000, -0.0012824500000000, 0.0022663600000000 ] - [ -0.0005391300000000, -0.0002127300000000, -0.0001435900000000 ] - [ -0.0054288200000000, 0.0060522000000000, -0.0090253700000000 ] - [ 0.0011645700000000, 0.0004223800000000, -0.0006787400000000 ] - [ -0.0001736400000000, 0.0005314000000000, -0.0002081100000000 ] - [ -0.0002317200000000, 0.0006745200000000, 0.0001829000000000 ] - [ 0.0024533100000000, -0.0000006300000000, -0.0007347400000000 ] - [ 0.0004573700000000, -0.0009970100000000, 0.0000316000000000 ] - [ 0.0009026600000000, 0.0008902900000000, -0.0004987900000000 ] - [ -0.0002753200000000, 0.0006151600000000, 0.0004066800000000 ] - [ -0.0019759500000000, -0.0012244300000000, 0.0010990600000000 ] - [ 0.0000201300000000, -0.0005409300000000, -0.0006502200000000 ] - [ 0.0003632500000000, -0.0003505500000000, 0.0001805500000000 ] - [ -0.0022488500000000, -0.0000584000000000, -0.0000333800000000 ] - [ -0.0054111200000000, -0.0021317300000000, 0.0000643600000000 ] - [ 0.0003154100000000, 0.0005964200000000, 0.0003292200000000 ] - [ 0.0055845100000000, -0.0018886500000000, -0.0006900700000000 ] - [ -0.0001436000000000, -0.0005707800000000, -0.0003286500000000 ] - [ -0.0008929500000000, -0.0002588000000000, 0.0003960100000000 ] - [ -0.0059702100000000, -0.0007905000000000, 0.0031803000000000 ] - [ 0.0003978600000000, 0.0002396100000000, -0.0002376000000000 ] - [ -0.0006862300000000, -0.0002593800000000, 0.0017386700000000 ] - [ 0.0003270100000000, 0.0002491400000000, -0.0008891100000000 ] - [ 0.0031001100000000, -0.0011344900000000, -0.0023462300000000 ] - [ -0.0002524100000000, 0.0000127700000000, 0.0005418800000000 ] - [ -0.0013664300000000, 0.0000452000000000, 0.0014367500000000 ] - [ -0.0045965700000000, -0.0016214200000000, 0.0003348200000000 ] - [ -0.0001138800000000, -0.0001655000000000, 0.0000832300000000 ] - [ 0.0036026900000000, 0.0015106900000000, -0.0002863000000000 ] - [ 0.0002020900000000, 0.0001774900000000, -0.0001285900000000 ] - [ -0.0004932800000000, -0.0006327900000000, -0.0000777900000000 ] - [ 0.0017032900000000, 0.0008774600000000, 0.0001078200000000 ] - [ 0.0022911300000000, 0.0014676900000000, -0.0017480400000000 ] - [ 0.0002854600000000, 0.0005907400000000, 0.0002309500000000 ] - [ -0.0030484300000000, -0.0003250100000000, 0.0014652100000000 ] - [ -0.0004911900000000, -0.0005317400000000, 0.0001598600000000 ] - [ 0.0002838300000000, -0.0001696600000000, 0.0004118600000000 ] - [ 0.0035126900000000, -0.0011446700000000, 0.0019674000000000 ] - [ 0.0001622500000000, 0.0002310900000000, -0.0003211700000000 ] - [ 0.0002390800000000, 0.0001675800000000, -0.0005460400000000 ] - [ -0.0000111300000000, -0.0003983500000000, 0.0004967800000000 ] - [ -0.0024220400000000, -0.0007860600000000, 0.0048980100000000 ] - [ -0.0000866300000000, 0.0001447100000000, 0.0002474900000000 ] - [ 0.0010690000000000, -0.0000376200000000, -0.0011470800000000 ] - [ 0.0017007400000000, 0.0004853900000000, 0.0000022500000000 ] - [ -0.0001121900000000, -0.0001302100000000, -0.0000735200000000 ] - [ -0.0064306300000000, -0.0063648900000000, -0.0011901900000000 ] - [ 0.0000439700000000, 0.0000874200000000, 0.0003911900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0105915200000000, -0.0406937000000000, -0.0086748300000000 ] - [ 0.0001363000000000, 0.0000808800000000, 0.0000114800000000 ] - [ 0.0003798000000000, -0.0005133900000000, -0.0001980500000000 ] - [ -0.0001210300000000, -0.0000882500000000, 0.0000696000000000 ] - [ -0.0001565300000000, -0.0002063200000000, 0.0001455800000000 ] - [ 0.0030649400000000, 0.0074499100000000, -0.0017736800000000 ] - [ 0.0001902900000000, 0.0002181300000000, -0.0001026700000000 ] - [ -0.0005138900000000, 0.0009539800000000, -0.0005519300000000 ] - [ -0.0000025800000000, -0.0002725600000000, 0.0000806900000000 ] - [ -0.0000545500000000, -0.0003116400000000, 0.0001306300000000 ] - [ -0.0000802600000000, 0.0004364100000000, -0.0001868400000000 ] - [ 0.0000460800000000, 0.0002966400000000, 0.0001268800000000 ] - [ -0.0003306800000000, 0.0004302300000000, -0.0000904600000000 ] - [ 0.0001229900000000, 0.0000902000000000, 0.0000092500000000 ] - [ 0.0015034100000000, 0.0068152200000000, -0.0027521600000000 ] - [ -0.0001307900000000, -0.0000870200000000, 0.0000653400000000 ] - [ -0.0001890700000000, -0.0002206200000000, 0.0001932500000000 ] - [ 0.0008571500000000, -0.0011655500000000, 0.0000268600000000 ] - [ 0.0001612000000000, 0.0002157400000000, -0.0000937500000000 ] - [ -0.0006101400000000, -0.0003526300000000, 0.0006433900000000 ] - [ 0.0003293500000000, -0.0014799100000000, 0.0029857600000000 ] - [ -0.0001825700000000, -0.0001907500000000, -0.0000851000000000 ] - [ 0.0000835100000000, 0.0003081300000000, 0.0000069200000000 ] - [ 0.0000115300000000, 0.0002986000000000, -0.0000050300000000 ] - [ -0.0004553400000000, -0.0065035600000000, 0.0077553700000000 ] - [ -0.0004249400000000, -0.0001248400000000, 0.0000356200000000 ] - [ -0.0016747500000000, -0.0023468800000000, 0.0022190800000000 ] - [ 0.0003823500000000, 0.0001214200000000, 0.0002437600000000 ] - [ 0.0005797300000000, 0.0004387700000000, -0.0005088000000000 ] - [ -0.0003468100000000, -0.0001234800000000, -0.0000120500000000 ] - [ -0.0025526100000000, 0.0170318400000000, -0.0026304500000000 ] - [ 0.0003759600000000, -0.0000140700000000, 0.0002577800000000 ] - [ 0.0003914700000000, 0.0006824800000000, -0.0003615600000000 ] - [ -0.0002981000000000, 0.0006532200000000, 0.0003676900000000 ] - [ 0.0003516800000000, 0.0000461300000000, -0.0002485700000000 ] - [ 0.0002424200000000, -0.0007384500000000, -0.0003794800000000 ] - [ 0.0000016100000000, 0.0004673300000000, -0.0002232800000000 ] - [ -0.0002984700000000, 0.0006905300000000, 0.0003418300000000 ] - [ -0.0004204000000000, -0.0007206100000000, 0.0004193200000000 ] - [ 0.0002660100000000, -0.0006830900000000, -0.0002789400000000 ] - [ -0.0000942500000000, -0.0004944100000000, -0.0000488900000000 ] - [ -0.0002324600000000, -0.0000966400000000, 0.0000912300000000 ] - [ 0.0017949500000000, 0.0053602700000000, 0.0008117500000000 ] - [ 0.0003188700000000, 0.0005484600000000, 0.0000984000000000 ] - [ 0.0027467300000000, -0.0000805300000000, -0.0005804900000000 ] - [ -0.0002936400000000, -0.0005896500000000, -0.0002686100000000 ] - [ -0.0002986300000000, -0.0001517000000000, 0.0002835200000000 ] - [ 0.0005524400000000, 0.0023660700000000, -0.0005404200000000 ] - [ 0.0002148500000000, 0.0002238200000000, -0.0004045100000000 ] - [ -0.0003497100000000, 0.0016407400000000, -0.0005129400000000 ] - [ 0.0001583300000000, -0.0000576600000000, -0.0004111600000000 ] - [ -0.0002214300000000, 0.0001111100000000, -0.0002894000000000 ] - [ -0.0001047100000000, 0.0001204300000000, 0.0002373400000000 ] - [ 0.0009879100000000, 0.0009961600000000, -0.0014702300000000 ] - [ 0.0012120200000000, 0.0045570500000000, -0.0016203500000000 ] - [ -0.0001168800000000, -0.0001443300000000, -0.0001228600000000 ] - [ 0.0000639900000000, 0.0009440800000000, 0.0000699200000000 ] - [ 0.0001085000000000, 0.0001482800000000, 0.0000046000000000 ] - [ 0.0001891300000000, -0.0003251900000000, -0.0000607600000000 ] - [ 0.0001661200000000, 0.0005512600000000, -0.0000910900000000 ] - [ -0.0006748000000000, 0.0004335700000000, 0.0003537100000000 ] - [ 0.0002949700000000, 0.0005513600000000, 0.0001216000000000 ] - [ -0.0013542300000000, -0.0004864200000000, 0.0018315100000000 ] - [ -0.0002905300000000, -0.0005742200000000, -0.0002697100000000 ] - [ -0.0002508400000000, -0.0002400200000000, 0.0002808500000000 ] - [ -0.0007605600000000, -0.0025796000000000, -0.0005585100000000 ] - [ 0.0002862400000000, 0.0002151400000000, -0.0003996600000000 ] - [ -0.0003313800000000, -0.0000522200000000, 0.0005030700000000 ] - [ 0.0001366200000000, -0.0000761700000000, -0.0005169400000000 ] - [ 0.0011608500000000, -0.0028583100000000, 0.0017610000000000 ] - [ -0.0001372600000000, 0.0000865800000000, 0.0002840900000000 ] - [ 0.0000062700000000, 0.0000915700000000, -0.0000693600000000 ] - [ 0.0000273100000000, -0.0004225800000000, 0.0001030100000000 ] - [ -0.0001324500000000, -0.0001338000000000, -0.0000949500000000 ] - [ 0.0050653000000000, 0.0093248000000000, 0.0044642000000000 ] - [ 0.0001096100000000, 0.0002041900000000, 0.0000525700000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0098186100000000, 0.0405487500000000, 0.0086045700000000 ] - [ 0.0001202500000000, 0.0000837800000000, -0.0000679700000000 ] - [ -0.0001206200000000, 0.0003476300000000, 0.0001410300000000 ] - [ -0.0001351100000000, -0.0000792200000000, -0.0000119900000000 ] - [ -0.0001980900000000, -0.0002286900000000, 0.0001370000000000 ] - [ -0.0027972300000000, -0.0078964800000000, 0.0015358900000000 ] - [ 0.0001657300000000, 0.0002135500000000, -0.0001819900000000 ] - [ 0.0001554200000000, -0.0005242200000000, 0.0008266300000000 ] - [ 0.0000457300000000, -0.0003447500000000, -0.0000488400000000 ] - [ 0.0000113900000000, -0.0003059100000000, -0.0001640600000000 ] - [ 0.0000361900000000, 0.0001761500000000, 0.0001533900000000 ] - [ -0.0000026100000000, 0.0003161000000000, -0.0000944900000000 ] - [ 0.0000734500000000, -0.0002663100000000, 0.0001470700000000 ] - [ 0.0001336000000000, 0.0000743500000000, -0.0000654000000000 ] - [ -0.0011982500000000, -0.0069681100000000, 0.0026174300000000 ] - [ -0.0001255800000000, -0.0000808000000000, -0.0000075500000000 ] - [ -0.0001653100000000, -0.0002141100000000, 0.0000906500000000 ] - [ -0.0005105200000000, 0.0007242300000000, -0.0003132500000000 ] - [ 0.0001933900000000, 0.0002165200000000, -0.0001883800000000 ] - [ 0.0002511500000000, 0.0007910000000000, -0.0003569000000000 ] - [ -0.0002891800000000, 0.0008363200000000, -0.0029693100000000 ] - [ 0.0001401000000000, -0.0004244400000000, 0.0000548000000000 ] - [ -0.0001250400000000, 0.0003068100000000, -0.0000388100000000 ] - [ 0.0000320400000000, 0.0003136800000000, 0.0000364800000000 ] - [ 0.0012485500000000, 0.0062830300000000, -0.0075305300000000 ] - [ -0.0003569700000000, -0.0001444400000000, -0.0002259600000000 ] - [ 0.0009351000000000, 0.0025893100000000, -0.0024022100000000 ] - [ 0.0003991800000000, 0.0001449000000000, -0.0000494000000000 ] - [ 0.0002056200000000, -0.0007085300000000, 0.0006990800000000 ] - [ -0.0004351900000000, -0.0001460500000000, -0.0001782400000000 ] - [ 0.0019127100000000, -0.0167336400000000, 0.0025184500000000 ] - [ 0.0004055600000000, 0.0002797600000000, -0.0000629500000000 ] - [ 0.0001642000000000, 0.0006318000000000, -0.0002872900000000 ] - [ -0.0002560800000000, 0.0006604600000000, 0.0002809900000000 ] - [ -0.0009032500000000, -0.0013591500000000, 0.0009021000000000 ] - [ 0.0003089800000000, -0.0005758700000000, -0.0002681200000000 ] - [ 0.0005526600000000, 0.0008472900000000, -0.0004245800000000 ] - [ -0.0002569300000000, 0.0006238900000000, 0.0003070400000000 ] - [ -0.0001334700000000, -0.0005959100000000, 0.0002290100000000 ] - [ 0.0002885800000000, -0.0006337100000000, -0.0003688800000000 ] - [ 0.0000933800000000, -0.0004351900000000, 0.0000496600000000 ] - [ 0.0002339400000000, 0.0010221400000000, -0.0000999100000000 ] - [ -0.0025593100000000, -0.0044534000000000, -0.0013885800000000 ] - [ 0.0002909300000000, 0.0005875500000000, 0.0002619600000000 ] - [ -0.0021335200000000, -0.0010326600000000, 0.0009398600000000 ] - [ -0.0003162900000000, -0.0005486300000000, -0.0000949400000000 ] - [ -0.0002281700000000, -0.0003081300000000, 0.0004174800000000 ] - [ 0.0000014200000000, -0.0028180500000000, -0.0001973800000000 ] - [ 0.0003130900000000, 0.0002329100000000, -0.0002963700000000 ] - [ -0.0001776700000000, -0.0011896600000000, 0.0012226100000000 ] - [ 0.0001307300000000, -0.0001341500000000, -0.0002137700000000 ] - [ -0.0000737300000000, -0.0002944900000000, 0.0009131500000000 ] - [ -0.0001832400000000, 0.0000676700000000, 0.0003853000000000 ] - [ -0.0006973400000000, -0.0008131500000000, 0.0008487400000000 ] - [ -0.0009749300000000, -0.0048582200000000, 0.0017401500000000 ] - [ -0.0001238000000000, -0.0001371600000000, 0.0000009800000000 ] - [ -0.0003111300000000, -0.0006671300000000, -0.0001959100000000 ] - [ 0.0001343200000000, 0.0001299600000000, 0.0001146300000000 ] - [ -0.0001878400000000, -0.0006057200000000, 0.0000602000000000 ] - [ -0.0001655400000000, 0.0003748400000000, 0.0000899700000000 ] - [ 0.0000645100000000, 0.0007033900000000, -0.0007133000000000 ] - [ 0.0003152000000000, 0.0005836100000000, 0.0002381300000000 ] - [ 0.0020993400000000, -0.0007724100000000, -0.0014681000000000 ] - [ -0.0003185300000000, -0.0005647800000000, -0.0000944000000000 ] - [ -0.0002757000000000, -0.0002191600000000, 0.0004194000000000 ] - [ 0.0012788400000000, 0.0021094400000000, -0.0001455700000000 ] - [ 0.0002404600000000, 0.0002418500000000, -0.0003038800000000 ] - [ -0.0001969400000000, 0.0005084800000000, 0.0002042700000000 ] - [ 0.0001511400000000, -0.0001143200000000, -0.0001087200000000 ] - [ -0.0014413800000000, 0.0026323300000000, -0.0011297100000000 ] - [ -0.0001494800000000, 0.0001014800000000, 0.0003395000000000 ] - [ 0.0002800200000000, 0.0000968700000000, -0.0005526600000000 ] - [ 0.0002141500000000, 0.0001396700000000, 0.0000192400000000 ] - [ -0.0001098700000000, -0.0001457400000000, -0.0000266200000000 ] - [ -0.0049381100000000, -0.0082728900000000, -0.0042771700000000 ] - [ 0.0001322500000000, 0.0000739400000000, 0.0000672600000000 ]- atom: 1 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ -0.0068101700000000, -0.0106301000000000, -0.0466007700000000 ] - [ 0.0000241800000000, 0.0000424300000000, 0.0008535900000000 ] - [ 0.0016611200000000, -0.0001916100000000, -0.0011589700000000 ] - [ 0.0000177300000000, -0.0001248200000000, 0.0010380200000000 ] - [ -0.0003172900000000, -0.0001844700000000, 0.0012139800000000 ] - [ -0.0020617100000000, -0.0010550200000000, -0.0041733000000000 ] - [ 0.0002510700000000, 0.0002666200000000, 0.0007965600000000 ] - [ 0.0019886100000000, -0.0002286800000000, 0.0003714300000000 ] - [ 0.0002737500000000, -0.0003407200000000, 0.0000015400000000 ] - [ -0.0007415500000000, -0.0002993000000000, 0.0007535900000000 ] - [ -0.0006938200000000, 0.0000508300000000, 0.0015936300000000 ] - [ 0.0003180600000000, 0.0003375100000000, 0.0013514700000000 ] - [ 0.0006652300000000, -0.0000784300000000, -0.0014322500000000 ] - [ 0.0003203200000000, 0.0000479100000000, 0.0009386900000000 ] - [ -0.0033060900000000, -0.0023908300000000, -0.0015678200000000 ] - [ -0.0001781300000000, -0.0001184800000000, 0.0008699100000000 ] - [ -0.0000835700000000, -0.0001624700000000, 0.0009365500000000 ] - [ 0.0030485700000000, 0.0000362900000000, -0.0015102500000000 ] - [ 0.0000664300000000, 0.0002576300000000, 0.0008181800000000 ] - [ -0.0026505800000000, 0.0009684900000000, -0.0002550000000000 ] - [ 0.0003747600000000, 0.0025227400000000, 0.0088286900000000 ] - [ 0.0007010500000000, -0.0004248500000000, 0.0010550100000000 ] - [ 0.0005834900000000, 0.0003909000000000, 0.0004923200000000 ] - [ -0.0002131800000000, 0.0002262500000000, 0.0006063400000000 ] - [ 0.0085072100000000, 0.0084502900000000, 0.0183536500000000 ] - [ -0.0005854500000000, -0.0003273900000000, 0.0028545800000000 ] - [ -0.0051644000000000, 0.0034950500000000, -0.0089274400000000 ] - [ 0.0001522500000000, 0.0000766000000000, 0.0023298400000000 ] - [ -0.0003280200000000, 0.0006548200000000, -0.0023676400000000 ] - [ -0.0003088600000000, -0.0000924500000000, 0.0023389100000000 ] - [ 0.0091587800000000, -0.0036995100000000, -0.0065329500000000 ] - [ 0.0006628700000000, 0.0000943100000000, 0.0033239500000000 ] - [ 0.0006735400000000, 0.0006588700000000, -0.0002421900000000 ] - [ -0.0004745400000000, 0.0007775200000000, 0.0009541000000000 ] - [ -0.0018048300000000, -0.0015701100000000, 0.0017787200000000 ] - [ -0.0007781200000000, -0.0002383700000000, 0.0003611000000000 ] - [ -0.0010451300000000, 0.0002716500000000, 0.0007670800000000 ] - [ -0.0010225500000000, 0.0010609000000000, 0.0008237300000000 ] - [ 0.0001861500000000, -0.0005396600000000, 0.0001612300000000 ] - [ 0.0004797900000000, -0.0005732100000000, 0.0000466500000000 ] - [ -0.0004430700000000, -0.0006351700000000, -0.0009094800000000 ] - [ 0.0018450500000000, 0.0005760300000000, -0.0014739400000000 ] - [ 0.0006168100000000, 0.0013511200000000, 0.0052914000000000 ] - [ 0.0004138200000000, 0.0001542300000000, -0.0016156900000000 ] - [ -0.0011728400000000, -0.0018681600000000, 0.0060477200000000 ] - [ -0.0001606200000000, -0.0009090800000000, -0.0017055300000000 ] - [ -0.0004994100000000, -0.0003295500000000, -0.0013032400000000 ] - [ -0.0002998900000000, -0.0008824400000000, 0.0074491000000000 ] - [ -0.0001559200000000, 0.0001794800000000, -0.0014517400000000 ] - [ -0.0035526500000000, -0.0000553900000000, -0.0017933200000000 ] - [ 0.0010140000000000, 0.0000525200000000, -0.0016052300000000 ] - [ 0.0005040800000000, -0.0006673400000000, 0.0021535900000000 ] - [ 0.0002204100000000, 0.0005285600000000, -0.0015361400000000 ] - [ 0.0008809700000000, -0.0016170000000000, -0.0035906100000000 ] - [ 0.0004612000000000, -0.0019853300000000, 0.0068934000000000 ] - [ -0.0002849400000000, 0.0000823100000000, -0.0012751200000000 ] - [ 0.0008772700000000, 0.0002342700000000, 0.0026263000000000 ] - [ 0.0002170600000000, 0.0002231700000000, -0.0008799000000000 ] - [ 0.0014427600000000, -0.0004173400000000, -0.0013208000000000 ] - [ -0.0007944100000000, 0.0002727000000000, -0.0003807700000000 ] - [ -0.0002303400000000, 0.0001453900000000, 0.0020951600000000 ] - [ 0.0004111400000000, 0.0001815000000000, -0.0014545200000000 ] - [ -0.0000937200000000, -0.0026134000000000, 0.0074836500000000 ] - [ -0.0002573000000000, -0.0010400900000000, -0.0020692100000000 ] - [ -0.0005357900000000, -0.0002231400000000, -0.0004719000000000 ] - [ -0.0025701700000000, -0.0000057400000000, 0.0008946000000000 ] - [ 0.0002004000000000, 0.0001785500000000, -0.0015894100000000 ] - [ 0.0011419800000000, 0.0001849000000000, 0.0009459500000000 ] - [ 0.0000550600000000, 0.0002595100000000, -0.0021377700000000 ] - [ -0.0033585100000000, 0.0042448100000000, -0.0002105400000000 ] - [ 0.0004214100000000, 0.0002318600000000, -0.0009886200000000 ] - [ -0.0002042200000000, 0.0001681800000000, 0.0002008200000000 ] - [ -0.0002752800000000, -0.0002781900000000, 0.0010481300000000 ] - [ -0.0001672200000000, -0.0000138800000000, -0.0010386400000000 ] - [ 0.0029948900000000, 0.0064819800000000, 0.0070074100000000 ] - [ -0.0002089800000000, 0.0003930800000000, -0.0011795700000000 ]- atom: 1 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ 0.0067842300000000, 0.0108109000000000, 0.0475243900000000 ] - [ 0.0002317300000000, 0.0001233500000000, -0.0009097600000000 ] - [ -0.0014094200000000, 0.0000256800000000, 0.0011066400000000 ] - [ -0.0002737000000000, -0.0000425600000000, -0.0009799400000000 ] - [ -0.0000391800000000, -0.0002495900000000, -0.0009324400000000 ] - [ 0.0024332800000000, 0.0006363100000000, 0.0038698600000000 ] - [ 0.0001050400000000, 0.0001652300000000, -0.0010764300000000 ] - [ -0.0023536300000000, 0.0006682800000000, -0.0000900000000000 ] - [ -0.0002291000000000, -0.0002759900000000, 0.0000270200000000 ] - [ 0.0006928100000000, -0.0003155000000000, -0.0007873700000000 ] - [ 0.0006510400000000, 0.0005634400000000, -0.0016286600000000 ] - [ -0.0002730700000000, 0.0002753900000000, -0.0013199100000000 ] - [ -0.0009229300000000, 0.0002438000000000, 0.0014909200000000 ] - [ -0.0000625600000000, 0.0001183200000000, -0.0009948900000000 ] - [ 0.0035743600000000, 0.0022300100000000, 0.0015383500000000 ] - [ -0.0000780600000000, -0.0000489800000000, -0.0008118100000000 ] - [ -0.0002703900000000, -0.0002706300000000, -0.0006562800000000 ] - [ -0.0026864700000000, -0.0004683100000000, 0.0012149900000000 ] - [ 0.0002886400000000, 0.0001750100000000, -0.0010963600000000 ] - [ 0.0023066300000000, -0.0005378700000000, 0.0005432800000000 ] - [ -0.0003270100000000, -0.0030878600000000, -0.0086772000000000 ] - [ -0.0007415100000000, -0.0001902200000000, -0.0010870500000000 ] - [ -0.0006282200000000, 0.0002241300000000, -0.0005230700000000 ] - [ 0.0002582600000000, 0.0003868300000000, -0.0005730200000000 ] - [ -0.0078143600000000, -0.0088320500000000, -0.0184667200000000 ] - [ -0.0001950600000000, 0.0000591800000000, -0.0030450400000000 ] - [ 0.0044310500000000, -0.0032433100000000, 0.0087378300000000 ] - [ 0.0006294900000000, 0.0001911900000000, -0.0021396700000000 ] - [ 0.0011106200000000, -0.0009260100000000, 0.0025723000000000 ] - [ -0.0004741600000000, -0.0001764300000000, -0.0025274200000000 ] - [ -0.0099242000000000, 0.0039269700000000, 0.0062553200000000 ] - [ 0.0001230500000000, 0.0001721200000000, -0.0031250500000000 ] - [ -0.0001203100000000, 0.0006556400000000, -0.0004048500000000 ] - [ -0.0000797100000000, 0.0005374100000000, -0.0003054500000000 ] - [ 0.0012467400000000, 0.0002485100000000, -0.0011248900000000 ] - [ 0.0013293800000000, -0.0010767200000000, -0.0010088200000000 ] - [ 0.0016012700000000, 0.0010438500000000, -0.0014165300000000 ] - [ 0.0004683700000000, 0.0002538000000000, -0.0001741600000000 ] - [ -0.0007369600000000, -0.0007742400000000, 0.0004845300000000 ] - [ 0.0000793700000000, -0.0007435100000000, -0.0006957400000000 ] - [ 0.0004451100000000, -0.0002933500000000, 0.0009106000000000 ] - [ -0.0018367100000000, 0.0003528000000000, 0.0014731100000000 ] - [ -0.0013397100000000, -0.0003736700000000, -0.0058408700000000 ] - [ 0.0001965700000000, 0.0009799000000000, 0.0019723400000000 ] - [ 0.0017737600000000, 0.0007364700000000, -0.0057028800000000 ] - [ -0.0004502500000000, -0.0002248800000000, 0.0013492800000000 ] - [ -0.0000307900000000, -0.0001306100000000, 0.0019977000000000 ] - [ 0.0006452100000000, 0.0004299500000000, -0.0080329300000000 ] - [ 0.0006887200000000, 0.0002795200000000, 0.0007524900000000 ] - [ 0.0030271000000000, 0.0005215600000000, 0.0025057700000000 ] - [ -0.0007210900000000, -0.0002415700000000, 0.0009808200000000 ] - [ -0.0008040100000000, 0.0004869300000000, -0.0015224400000000 ] - [ -0.0005126100000000, -0.0003425800000000, 0.0021632500000000 ] - [ -0.0005861900000000, 0.0018046700000000, 0.0029704300000000 ] - [ -0.0002366000000000, 0.0017965400000000, -0.0074504500000000 ] - [ 0.0000414200000000, -0.0003597400000000, 0.0011523900000000 ] - [ -0.0011235300000000, 0.0000415900000000, -0.0027500400000000 ] - [ 0.0000294700000000, 0.0000520300000000, 0.0010023400000000 ] - [ -0.0014434600000000, -0.0005125700000000, 0.0013220300000000 ] - [ 0.0007896200000000, 0.0006553100000000, 0.0003833000000000 ] - [ -0.0003761900000000, 0.0009904600000000, -0.0024604200000000 ] - [ 0.0002010600000000, 0.0009509700000000, 0.0018092300000000 ] - [ 0.0006906300000000, 0.0014879600000000, -0.0071137700000000 ] - [ -0.0003527100000000, -0.0000957600000000, 0.0017095400000000 ] - [ 0.0000052800000000, -0.0002366300000000, 0.0011735800000000 ] - [ 0.0031036400000000, -0.0004502300000000, -0.0015786200000000 ] - [ 0.0003295200000000, 0.0002806400000000, 0.0008878600000000 ] - [ -0.0016746900000000, 0.0002728500000000, -0.0002468500000000 ] - [ 0.0002319500000000, -0.0004482400000000, 0.0015069300000000 ] - [ 0.0030816000000000, -0.0044262300000000, 0.0009180200000000 ] - [ -0.0007109000000000, -0.0000444600000000, 0.0016145600000000 ] - [ 0.0004978100000000, 0.0000176500000000, -0.0008310000000000 ] - [ 0.0005222300000000, 0.0000010200000000, -0.0009288800000000 ] - [ -0.0000770200000000, -0.0002616000000000, 0.0009158000000000 ] - [ -0.0031814400000000, -0.0060561200000000, -0.0071001000000000 ] - [ 0.0004518500000000, -0.0001161400000000, 0.0013009600000000 ]- atom: 5 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ -0.0003668300000000, 0.0001034800000000, -0.0000498800000000 ] - [ -0.0001229800000000, -0.0028264500000000, -0.0022954400000000 ] - [ 0.0001583900000000, -0.0000699800000000, 0.0000458100000000 ] - [ 0.0005179500000000, 0.0002595200000000, 0.0021115100000000 ] - [ -0.0190797300000000, 0.0086006700000000, -0.0010606700000000 ] - [ -0.0000571100000000, -0.0002278800000000, 0.0001733200000000 ] - [ -0.0008692500000000, 0.0001192700000000, 0.0014979100000000 ] - [ -0.0002088000000000, 0.0002065900000000, 0.0002184100000000 ] - [ 0.0010156700000000, -0.0003265000000000, 0.0007669400000000 ] - [ -0.0004946100000000, 0.0005102900000000, 0.0019329100000000 ] - [ 0.0000658800000000, 0.0003018300000000, 0.0000052800000000 ] - [ -0.0000449800000000, 0.0003412200000000, 0.0002436300000000 ] - [ 0.0000939000000000, 0.0000714000000000, 0.0000788900000000 ] - [ 0.0058514500000000, -0.0006082200000000, 0.0015959900000000 ] - [ 0.0000947500000000, -0.0000981600000000, -0.0001279300000000 ] - [ 0.0011599400000000, 0.0003408300000000, -0.0028040500000000 ] - [ 0.0028152100000000, -0.0000110400000000, 0.0001958800000000 ] - [ 0.0004479100000000, -0.0002164300000000, -0.0003693500000000 ] - [ 0.0008229100000000, 0.0001187900000000, -0.0007625700000000 ] - [ -0.0001405700000000, 0.0002305300000000, 0.0000343600000000 ] - [ -0.0011472600000000, -0.0002806900000000, -0.0009996300000000 ] - [ 0.0033293900000000, -0.0000080900000000, -0.0026632000000000 ] - [ -0.0001121000000000, 0.0003151200000000, -0.0000700500000000 ] - [ 0.0000884700000000, 0.0003012400000000, -0.0002214900000000 ] - [ 0.0003158000000000, -0.0001700300000000, 0.0001651300000000 ] - [ 0.0013692500000000, -0.0008411400000000, 0.0005554800000000 ] - [ -0.0004040000000000, 0.0002197800000000, 0.0006924000000000 ] - [ 0.0146830500000000, -0.0023444400000000, 0.0012179600000000 ] - [ 0.0004622000000000, -0.0001004700000000, -0.0000468200000000 ] - [ -0.0015040000000000, -0.0004612000000000, -0.0016067100000000 ] - [ -0.0001357200000000, -0.0001720800000000, -0.0011271400000000 ] - [ -0.0049823900000000, -0.0012436900000000, -0.0041286900000000 ] - [ 0.0001863000000000, 0.0006191800000000, -0.0003098100000000 ] - [ -0.0003998900000000, 0.0006738600000000, 0.0004600700000000 ] - [ -0.0022445600000000, -0.0012112100000000, -0.0002095900000000 ] - [ -0.0001722400000000, -0.0008469900000000, 0.0044806900000000 ] - [ 0.0003766400000000, 0.0007003200000000, -0.0003535100000000 ] - [ -0.0000894700000000, 0.0005959100000000, 0.0001657200000000 ] - [ 0.0005993000000000, -0.0002537500000000, 0.0002511400000000 ] - [ 0.0028335400000000, -0.0014233600000000, -0.0018980100000000 ] - [ 0.0001773000000000, -0.0004639900000000, -0.0001292100000000 ] - [ 0.0039101700000000, 0.0005161600000000, -0.0008280500000000 ] - [ -0.0002041100000000, 0.0005797300000000, -0.0002361900000000 ] - [ -0.0012675700000000, 0.0005927500000000, -0.0000374900000000 ] - [ 0.0003547700000000, -0.0004956000000000, -0.0001359800000000 ] - [ -0.0034582300000000, 0.0005896700000000, 0.0011711600000000 ] - [ 0.0072876500000000, 0.0002065400000000, 0.0019795500000000 ] - [ 0.0005450100000000, -0.0001554100000000, -0.0008010300000000 ] - [ 0.0016345800000000, 0.0008991100000000, 0.0000291000000000 ] - [ -0.0002105000000000, 0.0002272500000000, 0.0003030200000000 ] - [ -0.0035119600000000, 0.0008766300000000, -0.0028357200000000 ] - [ -0.0006884400000000, -0.0004343700000000, -0.0002315200000000 ] - [ -0.0003825900000000, 0.0002271800000000, 0.0000209200000000 ] - [ 0.0000991600000000, 0.0000716100000000, -0.0003479300000000 ] - [ 0.0001672900000000, -0.0001217700000000, 0.0000789700000000 ] - [ -0.0013486500000000, 0.0004155500000000, -0.0011187800000000 ] - [ -0.0003273700000000, 0.0000446400000000, -0.0003340800000000 ] - [ -0.0042180300000000, -0.0001152400000000, -0.0004275500000000 ] - [ -0.0002207100000000, -0.0004341000000000, 0.0001469800000000 ] - [ -0.0027346700000000, 0.0009587500000000, 0.0009124200000000 ] - [ -0.0004051800000000, 0.0005507100000000, -0.0000878200000000 ] - [ 0.0037818300000000, 0.0003426100000000, -0.0002090500000000 ] - [ 0.0001758800000000, -0.0006372800000000, 0.0006155500000000 ] - [ 0.0053177800000000, -0.0030502900000000, 0.0007578700000000 ] - [ -0.0058512200000000, -0.0004899600000000, -0.0007773600000000 ] - [ -0.0001180100000000, -0.0002593900000000, 0.0001160600000000 ] - [ -0.0008254300000000, 0.0001013600000000, -0.0003914500000000 ] - [ -0.0003052200000000, 0.0002276600000000, 0.0004394400000000 ] - [ -0.0013849300000000, 0.0023825700000000, 0.0029786600000000 ] - [ 0.0005892600000000, 0.0003842100000000, 0.0012302400000000 ] - [ -0.0001207600000000, 0.0000424600000000, 0.0008176700000000 ] - [ 0.0001741500000000, 0.0001286400000000, -0.0002335500000000 ] - [ 0.0000771700000000, -0.0001552800000000, 0.0000747300000000 ] - [ 0.0005533900000000, -0.0005452500000000, 0.0009212300000000 ] - [ 0.0001257800000000, 0.0003048500000000, 0.0002508200000000 ] - [ -0.0020990100000000, -0.0042007200000000, 0.0005334700000000 ]- atom: 5 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ 0.0001098900000000, 0.0000621500000000, 0.0001080900000000 ] - [ 0.0004161500000000, 0.0030124800000000, 0.0022519800000000 ] - [ 0.0000979400000000, -0.0000945300000000, -0.0001038400000000 ] - [ -0.0007827400000000, -0.0004189300000000, -0.0020486400000000 ] - [ 0.0188199500000000, -0.0088194200000000, 0.0012358000000000 ] - [ 0.0004116100000000, -0.0002067200000000, -0.0004521900000000 ] - [ 0.0012115600000000, 0.0003165200000000, -0.0017888800000000 ] - [ -0.0001443000000000, 0.0002278200000000, 0.0000623000000000 ] - [ -0.0009746200000000, -0.0002907700000000, -0.0007426100000000 ] - [ 0.0004681800000000, -0.0011267700000000, -0.0019729500000000 ] - [ -0.0001085400000000, 0.0003141900000000, -0.0000362200000000 ] - [ 0.0000846100000000, 0.0002733300000000, -0.0002113200000000 ] - [ -0.0003512800000000, 0.0000934900000000, -0.0000231300000000 ] - [ -0.0055478100000000, 0.0007620700000000, -0.0016288600000000 ] - [ 0.0001614800000000, -0.0000668400000000, 0.0000706800000000 ] - [ -0.0014157500000000, -0.0005127800000000, 0.0028861300000000 ] - [ -0.0031725700000000, -0.0004220200000000, 0.0000872000000000 ] - [ -0.0000969500000000, -0.0002179400000000, 0.0000852500000000 ] - [ -0.0004680500000000, 0.0003176900000000, 0.0004874100000000 ] - [ -0.0002122000000000, 0.0002039500000000, 0.0002464200000000 ] - [ 0.0011815100000000, -0.0003337200000000, 0.0010388200000000 ] - [ -0.0033574300000000, -0.0006002900000000, 0.0026053000000000 ] - [ 0.0000689000000000, 0.0003014400000000, 0.0000358900000000 ] - [ -0.0000431300000000, 0.0003129500000000, 0.0002524200000000 ] - [ 0.0004643400000000, -0.0000973300000000, 0.0000254300000000 ] - [ -0.0021521400000000, 0.0005712800000000, -0.0007343000000000 ] - [ -0.0003678500000000, 0.0000460500000000, -0.0008885300000000 ] - [ -0.0140335300000000, 0.0025911600000000, -0.0010379400000000 ] - [ 0.0003190100000000, -0.0001676400000000, 0.0002351300000000 ] - [ 0.0007322200000000, 0.0001720200000000, 0.0013867000000000 ] - [ -0.0006550300000000, 0.0004425900000000, 0.0009335500000000 ] - [ 0.0056269600000000, 0.0015059900000000, 0.0043451200000000 ] - [ 0.0003681900000000, 0.0006964400000000, -0.0003396300000000 ] - [ -0.0001583800000000, 0.0006423000000000, 0.0001896600000000 ] - [ 0.0016786200000000, -0.0001071600000000, 0.0008790900000000 ] - [ 0.0007683400000000, -0.0004745600000000, -0.0051644400000000 ] - [ 0.0001787300000000, 0.0006160200000000, -0.0002949900000000 ] - [ -0.0004614000000000, 0.0007179200000000, 0.0004812200000000 ] - [ -0.0011527700000000, -0.0010602700000000, 0.0003940800000000 ] - [ -0.0022798300000000, 0.0001089100000000, 0.0012494100000000 ] - [ -0.0001751600000000, -0.0004648300000000, 0.0001311800000000 ] - [ -0.0039341200000000, 0.0004148900000000, 0.0008013300000000 ] - [ -0.0004066900000000, 0.0005581300000000, -0.0001268900000000 ] - [ 0.0018795000000000, 0.0005449600000000, 0.0003919400000000 ] - [ 0.0002520600000000, -0.0006422000000000, 0.0005020500000000 ] - [ 0.0028652100000000, -0.0017320800000000, -0.0015437500000000 ] - [ -0.0077824400000000, -0.0006780800000000, -0.0012737600000000 ] - [ -0.0000264600000000, -0.0003006800000000, 0.0000955700000000 ] - [ -0.0011025500000000, -0.0004358000000000, -0.0007212900000000 ] - [ -0.0003131600000000, 0.0002300900000000, 0.0004026400000000 ] - [ 0.0037968300000000, -0.0010793000000000, 0.0022419600000000 ] - [ 0.0003956700000000, 0.0002453700000000, 0.0008610800000000 ] - [ 0.0000992400000000, -0.0000347600000000, 0.0005966800000000 ] - [ 0.0001856200000000, 0.0001195800000000, -0.0002735800000000 ] - [ 0.0000728100000000, -0.0001592200000000, 0.0000421700000000 ] - [ 0.0011092200000000, -0.0006951700000000, 0.0009896300000000 ] - [ 0.0000833900000000, 0.0002365000000000, 0.0002158600000000 ] - [ 0.0043189500000000, 0.0003688800000000, 0.0005486000000000 ] - [ 0.0002158000000000, -0.0004940600000000, -0.0001452700000000 ] - [ 0.0027359900000000, -0.0000326500000000, -0.0009081600000000 ] - [ -0.0002046100000000, 0.0005865400000000, -0.0002733700000000 ] - [ -0.0031724500000000, 0.0008004800000000, 0.0005837300000000 ] - [ 0.0004351100000000, -0.0005018500000000, -0.0002496400000000 ] - [ -0.0058255500000000, 0.0017560700000000, -0.0010551800000000 ] - [ 0.0053262000000000, 0.0000384800000000, 0.0014799700000000 ] - [ 0.0006486200000000, -0.0001985400000000, -0.0008150500000000 ] - [ 0.0013482500000000, 0.0003572500000000, -0.0003165000000000 ] - [ -0.0002204000000000, 0.0002287200000000, 0.0002664600000000 ] - [ 0.0017011700000000, -0.0025469500000000, -0.0035969700000000 ] - [ -0.0008673300000000, -0.0005748300000000, -0.0006097100000000 ] - [ -0.0001755200000000, 0.0001484600000000, -0.0001794000000000 ] - [ 0.0001107600000000, 0.0000622800000000, -0.0003859300000000 ] - [ 0.0001634200000000, -0.0001268100000000, 0.0000481500000000 ] - [ -0.0008080700000000, 0.0002766900000000, -0.0010400600000000 ] - [ -0.0003646600000000, -0.0000237800000000, -0.0003720600000000 ] - [ 0.0024034600000000, 0.0044571400000000, -0.0004170000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001283000000000, 0.0000950000000000, 0.0000611100000000 ] - [ -0.0028726500000000, 0.0077653000000000, 0.0015498100000000 ] - [ 0.0001385400000000, -0.0000782800000000, 0.0000213400000000 ] - [ 0.0002652600000000, 0.0006569200000000, 0.0004002600000000 ] - [ 0.0083733600000000, -0.0287041200000000, 0.0017068600000000 ] - [ 0.0001876300000000, -0.0002282800000000, -0.0000495900000000 ] - [ 0.0000877000000000, -0.0001662100000000, -0.0014498100000000 ] - [ -0.0001669500000000, 0.0002145200000000, 0.0001807600000000 ] - [ -0.0000495400000000, -0.0003693300000000, -0.0000198700000000 ] - [ 0.0006038600000000, 0.0014844800000000, 0.0008880000000000 ] - [ -0.0000464000000000, 0.0003160300000000, -0.0000165500000000 ] - [ 0.0000928500000000, 0.0003011100000000, 0.0000286500000000 ] - [ -0.0001259400000000, 0.0000801800000000, 0.0000827400000000 ] - [ -0.0003866800000000, -0.0008595900000000, -0.0001694700000000 ] - [ 0.0001209400000000, -0.0000813000000000, 0.0000151300000000 ] - [ 0.0003347000000000, -0.0006496100000000, -0.0008534200000000 ] - [ 0.0000286600000000, 0.0002104200000000, 0.0000980300000000 ] - [ 0.0001772400000000, -0.0002056900000000, -0.0000617600000000 ] - [ 0.0000790600000000, 0.0002694500000000, -0.0001733000000000 ] - [ -0.0001910700000000, 0.0002178000000000, 0.0001935500000000 ] - [ 0.0000288900000000, 0.0004551300000000, 0.0003782200000000 ] - [ 0.0003728600000000, -0.0009483500000000, -0.0003267100000000 ] - [ 0.0000209300000000, 0.0003096300000000, 0.0000842800000000 ] - [ -0.0000378900000000, 0.0002700000000000, 0.0000343900000000 ] - [ 0.0004073300000000, -0.0001403800000000, 0.0001975600000000 ] - [ -0.0004789100000000, -0.0003502900000000, -0.0005083200000000 ] - [ -0.0004888000000000, 0.0002511000000000, 0.0000556500000000 ] - [ 0.0008892900000000, -0.0056084100000000, 0.0017106400000000 ] - [ 0.0003749700000000, -0.0001368900000000, 0.0002580100000000 ] - [ -0.0010573400000000, 0.0026334000000000, 0.0023882100000000 ] - [ -0.0002708400000000, -0.0000639200000000, 0.0000063900000000 ] - [ -0.0007626300000000, 0.0238626900000000, 0.0029292800000000 ] - [ 0.0002846800000000, 0.0006661100000000, -0.0002968900000000 ] - [ -0.0002125600000000, 0.0006468700000000, 0.0002854500000000 ] - [ -0.0006748900000000, -0.0011438100000000, -0.0003114700000000 ] - [ -0.0000091900000000, -0.0021309700000000, -0.0015752800000000 ] - [ 0.0002317000000000, 0.0006231400000000, -0.0003016500000000 ] - [ -0.0005090400000000, 0.0007748300000000, 0.0004238500000000 ] - [ -0.0003130100000000, -0.0007192500000000, 0.0003731100000000 ] - [ -0.0004382600000000, -0.0002501200000000, 0.0000732900000000 ] - [ -0.0000736700000000, -0.0004428500000000, -0.0000073800000000 ] - [ 0.0002188700000000, 0.0022664700000000, -0.0000277800000000 ] - [ -0.0003050400000000, 0.0005913900000000, -0.0002546500000000 ] - [ 0.0004118300000000, 0.0005448800000000, 0.0004601600000000 ] - [ 0.0003257400000000, -0.0005759600000000, 0.0000951800000000 ] - [ -0.0000018200000000, 0.0005738300000000, 0.0000533700000000 ] - [ -0.0006554800000000, -0.0029206300000000, -0.0012287300000000 ] - [ 0.0003093000000000, -0.0002578000000000, -0.0003255600000000 ] - [ -0.0000773800000000, -0.0004563800000000, -0.0007241100000000 ] - [ -0.0002972000000000, 0.0002315700000000, 0.0003012000000000 ] - [ 0.0019338400000000, 0.0015357100000000, -0.0000620000000000 ] - [ -0.0000994800000000, -0.0001349600000000, 0.0001596300000000 ] - [ -0.0001835900000000, 0.0000980600000000, 0.0004482000000000 ] - [ 0.0001743900000000, 0.0001005200000000, -0.0003592000000000 ] - [ 0.0001186600000000, -0.0001447700000000, 0.0000187100000000 ] - [ -0.0001147900000000, 0.0000852200000000, 0.0000176100000000 ] - [ -0.0001041400000000, 0.0001147700000000, -0.0001050000000000 ] - [ -0.0027203400000000, 0.0025244000000000, -0.0003384600000000 ] - [ 0.0001920600000000, -0.0005413400000000, -0.0000796100000000 ] - [ 0.0005015200000000, 0.0001187100000000, -0.0002261700000000 ] - [ -0.0002951600000000, 0.0005926100000000, -0.0002809700000000 ] - [ 0.0000708400000000, 0.0025418500000000, 0.0005947100000000 ] - [ 0.0002693500000000, -0.0005281700000000, 0.0001392000000000 ] - [ -0.0025112400000000, 0.0013151300000000, -0.0039333700000000 ] - [ -0.0008165200000000, 0.0008514800000000, -0.0001872900000000 ] - [ 0.0002190900000000, -0.0001551400000000, -0.0004482900000000 ] - [ 0.0003461600000000, 0.0002988200000000, -0.0002419000000000 ] - [ -0.0002526200000000, 0.0002416400000000, 0.0002832500000000 ] - [ 0.0010479700000000, -0.0032940700000000, -0.0012850000000000 ] - [ -0.0000601100000000, 0.0001316400000000, 0.0004376200000000 ] - [ 0.0004051500000000, -0.0001451700000000, -0.0007092300000000 ] - [ 0.0001569700000000, 0.0000649600000000, -0.0004074000000000 ] - [ 0.0001118000000000, -0.0001453200000000, -0.0000084400000000 ] - [ 0.0000844500000000, -0.0012253200000000, 0.0001209900000000 ] - [ -0.0001160300000000, 0.0001981500000000, -0.0001313000000000 ] - [ -0.0020929500000000, -0.0033232100000000, -0.0000684800000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001282700000000, 0.0000701800000000, -0.0000044900000000 ] - [ 0.0030407600000000, -0.0075833800000000, -0.0015582600000000 ] - [ 0.0001181600000000, -0.0000864700000000, -0.0000787700000000 ] - [ -0.0005192300000000, -0.0008248400000000, -0.0003383700000000 ] - [ -0.0090283700000000, 0.0281065600000000, -0.0015273100000000 ] - [ 0.0001680400000000, -0.0002051400000000, -0.0002327200000000 ] - [ 0.0002681200000000, 0.0006066300000000, 0.0011621600000000 ] - [ -0.0001879500000000, 0.0002177600000000, 0.0001012700000000 ] - [ 0.0000931500000000, -0.0002474400000000, 0.0000513700000000 ] - [ -0.0006673000000000, -0.0020933100000000, -0.0009404000000000 ] - [ 0.0000036300000000, 0.0003000500000000, -0.0000158900000000 ] - [ -0.0000506700000000, 0.0003127800000000, 0.0000023800000000 ] - [ -0.0001308100000000, 0.0000844400000000, -0.0000262800000000 ] - [ 0.0006297200000000, 0.0010277800000000, 0.0001116400000000 ] - [ 0.0001354500000000, -0.0000838500000000, -0.0000728400000000 ] - [ -0.0005860700000000, 0.0004904900000000, 0.0009063900000000 ] - [ -0.0003815100000000, -0.0006420400000000, 0.0001871800000000 ] - [ 0.0001785700000000, -0.0002270000000000, -0.0002243000000000 ] - [ 0.0002762500000000, 0.0001630300000000, -0.0001097100000000 ] - [ -0.0001634700000000, 0.0002147800000000, 0.0000877400000000 ] - [ 0.0000149700000000, -0.0010652200000000, -0.0003597400000000 ] - [ -0.0004232200000000, 0.0003293300000000, 0.0002987700000000 ] - [ -0.0000635400000000, 0.0003065900000000, -0.0001171800000000 ] - [ 0.0000813500000000, 0.0003446100000000, -0.0000030400000000 ] - [ 0.0003740900000000, -0.0001273800000000, -0.0000080500000000 ] - [ -0.0003029100000000, 0.0000845300000000, 0.0003180000000000 ] - [ -0.0002938700000000, 0.0000177100000000, -0.0002491900000000 ] - [ -0.0000730300000000, 0.0058629100000000, -0.0015132800000000 ] - [ 0.0004056500000000, -0.0001311300000000, -0.0000687700000000 ] - [ 0.0002811000000000, -0.0029255300000000, -0.0025831900000000 ] - [ -0.0005130100000000, 0.0003336100000000, -0.0001992100000000 ] - [ 0.0018059600000000, -0.0235986100000000, -0.0027208600000000 ] - [ 0.0002703100000000, 0.0006494600000000, -0.0003523600000000 ] - [ -0.0003427200000000, 0.0006683700000000, 0.0003628500000000 ] - [ 0.0001141300000000, -0.0001846700000000, 0.0009712500000000 ] - [ 0.0005831700000000, 0.0007951700000000, 0.0009472400000000 ] - [ 0.0003234900000000, 0.0006925700000000, -0.0003475700000000 ] - [ -0.0000443900000000, 0.0005394900000000, 0.0002240900000000 ] - [ -0.0002410800000000, -0.0005956700000000, 0.0002748900000000 ] - [ 0.0009981700000000, -0.0010683100000000, -0.0007251300000000 ] - [ 0.0000735900000000, -0.0004856400000000, 0.0000089500000000 ] - [ -0.0002240800000000, -0.0013316200000000, 0.0000137600000000 ] - [ -0.0003059500000000, 0.0005454000000000, -0.0001064800000000 ] - [ 0.0001969100000000, 0.0005917100000000, -0.0001004400000000 ] - [ 0.0002837000000000, -0.0005621600000000, 0.0002684600000000 ] - [ -0.0006087300000000, -0.0017067800000000, -0.0004162900000000 ] - [ 0.0001455600000000, 0.0029361800000000, 0.0018213100000000 ] - [ 0.0002178400000000, -0.0001993500000000, -0.0003757000000000 ] - [ 0.0006083800000000, 0.0009211900000000, 0.0000282900000000 ] - [ -0.0002277100000000, 0.0002257100000000, 0.0004040300000000 ] - [ -0.0016518800000000, -0.0017071700000000, -0.0005608500000000 ] - [ -0.0001892600000000, -0.0000561900000000, 0.0004641400000000 ] - [ -0.0001041300000000, 0.0000913800000000, 0.0001745700000000 ] - [ 0.0001113800000000, 0.0000902800000000, -0.0002621700000000 ] - [ 0.0001219000000000, -0.0001358700000000, 0.0001029000000000 ] - [ -0.0001248200000000, -0.0003663200000000, -0.0001396000000000 ] - [ -0.0001371400000000, 0.0001657800000000, -0.0000159200000000 ] - [ 0.0029261400000000, -0.0022800400000000, 0.0004579200000000 ] - [ -0.0001937600000000, -0.0003881100000000, 0.0000807900000000 ] - [ -0.0005052200000000, 0.0008112900000000, 0.0002276000000000 ] - [ -0.0003140700000000, 0.0005437800000000, -0.0000797700000000 ] - [ 0.0005288500000000, -0.0013859300000000, -0.0001950300000000 ] - [ 0.0003401800000000, -0.0006101800000000, 0.0002248900000000 ] - [ 0.0021038800000000, -0.0027565800000000, 0.0037072400000000 ] - [ 0.0002852100000000, -0.0013078300000000, 0.0008857200000000 ] - [ 0.0003091900000000, -0.0003028000000000, -0.0002534500000000 ] - [ 0.0001798200000000, 0.0001589200000000, -0.0004616000000000 ] - [ -0.0002730800000000, 0.0002150600000000, 0.0004213400000000 ] - [ -0.0007824200000000, 0.0030785600000000, 0.0006721700000000 ] - [ -0.0002240400000000, -0.0003168100000000, 0.0001844200000000 ] - [ -0.0006963400000000, 0.0003369000000000, 0.0013407800000000 ] - [ 0.0001296700000000, 0.0001250200000000, -0.0002141300000000 ] - [ 0.0001306100000000, -0.0001353400000000, 0.0001310300000000 ] - [ -0.0003309600000000, 0.0009588100000000, -0.0002495800000000 ] - [ -0.0001261400000000, 0.0000807300000000, 0.0000106400000000 ] - [ 0.0023041000000000, 0.0036292100000000, 0.0001697300000000 ]- atom: 5 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ -0.0001409200000000, 0.0000924900000000, 0.0010715600000000 ] - [ -0.0022698500000000, 0.0010260600000000, -0.0040271000000000 ] - [ 0.0002358500000000, -0.0000419200000000, 0.0008985400000000 ] - [ 0.0016798800000000, 0.0006690000000000, 0.0003420600000000 ] - [ -0.0053334600000000, 0.0033164600000000, -0.0239412400000000 ] - [ 0.0004181800000000, -0.0003084800000000, 0.0015231800000000 ] - [ 0.0015272700000000, -0.0010871300000000, 0.0030953600000000 ] - [ -0.0001151700000000, 0.0001750600000000, 0.0011041700000000 ] - [ 0.0006832000000000, -0.0002945900000000, 0.0000892300000000 ] - [ 0.0018429600000000, 0.0009695300000000, 0.0001825400000000 ] - [ -0.0000843300000000, 0.0003571100000000, 0.0007224300000000 ] - [ 0.0004757500000000, 0.0002762000000000, 0.0008575300000000 ] - [ -0.0000157200000000, 0.0001302500000000, 0.0008198100000000 ] - [ 0.0030164200000000, -0.0002367100000000, -0.0014028500000000 ] - [ 0.0001147200000000, -0.0000411600000000, 0.0009052600000000 ] - [ -0.0028668100000000, -0.0004739900000000, -0.0003158500000000 ] - [ 0.0005600700000000, -0.0002144600000000, -0.0011168300000000 ] - [ 0.0000133700000000, -0.0002967900000000, 0.0003892700000000 ] - [ -0.0002831200000000, 0.0001649800000000, -0.0005707600000000 ] - [ -0.0002790600000000, 0.0001685400000000, 0.0010984300000000 ] - [ -0.0011323000000000, 0.0005877500000000, 0.0009601200000000 ] - [ -0.0016951300000000, -0.0005325000000000, -0.0007767900000000 ] - [ 0.0001083600000000, 0.0003224700000000, 0.0012193200000000 ] - [ -0.0003771200000000, 0.0002440000000000, 0.0010661700000000 ] - [ 0.0005289900000000, -0.0001788500000000, 0.0027292700000000 ] - [ 0.0003400900000000, -0.0014014200000000, -0.0004933200000000 ] - [ 0.0010812100000000, -0.0001497500000000, 0.0023297200000000 ] - [ 0.0054470500000000, 0.0017191900000000, -0.0072011600000000 ] - [ 0.0001617200000000, 0.0000042900000000, 0.0028521600000000 ] - [ -0.0018809000000000, 0.0037441200000000, 0.0082001800000000 ] - [ -0.0022389800000000, 0.0010256100000000, 0.0027667200000000 ] - [ -0.0044895500000000, -0.0009772000000000, -0.0165695500000000 ] - [ -0.0001347200000000, 0.0004468600000000, 0.0003382100000000 ] - [ -0.0001736700000000, 0.0007413500000000, 0.0006593900000000 ] - [ -0.0028531900000000, -0.0023597700000000, 0.0044152600000000 ] - [ 0.0062529000000000, -0.0028981800000000, 0.0034419600000000 ] - [ -0.0002711000000000, 0.0003243900000000, 0.0001854200000000 ] - [ -0.0014370100000000, 0.0011787400000000, 0.0011593400000000 ] - [ 0.0001136100000000, -0.0005593100000000, 0.0001569600000000 ] - [ 0.0004563600000000, -0.0007398900000000, -0.0006100200000000 ] - [ -0.0000579700000000, -0.0003376100000000, -0.0011693600000000 ] - [ -0.0006393100000000, 0.0012912800000000, -0.0014022000000000 ] - [ -0.0002511600000000, 0.0009952000000000, -0.0019418700000000 ] - [ -0.0002740000000000, 0.0009080200000000, 0.0010621300000000 ] - [ 0.0000476300000000, -0.0001792300000000, -0.0014275200000000 ] - [ -0.0004593400000000, 0.0003307000000000, 0.0037981300000000 ] - [ 0.0036800100000000, -0.0009243800000000, 0.0076048300000000 ] - [ -0.0007839200000000, 0.0001013800000000, -0.0018473600000000 ] - [ -0.0009101200000000, -0.0009069800000000, -0.0029150400000000 ] - [ -0.0006920700000000, 0.0003111100000000, -0.0008419000000000 ] - [ -0.0049497800000000, -0.0001878500000000, 0.0027464700000000 ] - [ -0.0008829300000000, -0.0004029800000000, -0.0003912700000000 ] - [ -0.0004424800000000, 0.0002432100000000, -0.0000220300000000 ] - [ 0.0006022100000000, -0.0001167700000000, -0.0017423600000000 ] - [ 0.0000066400000000, -0.0002895600000000, -0.0010074400000000 ] - [ -0.0013732000000000, 0.0004163900000000, -0.0003616800000000 ] - [ -0.0006917200000000, -0.0000424600000000, -0.0009796600000000 ] - [ -0.0003614700000000, -0.0005522500000000, 0.0045899600000000 ] - [ 0.0010758300000000, -0.0006432700000000, -0.0011299300000000 ] - [ -0.0004154000000000, 0.0004817100000000, 0.0004838600000000 ] - [ -0.0001484900000000, 0.0009645000000000, -0.0018724400000000 ] - [ 0.0007957800000000, 0.0006365400000000, 0.0040832100000000 ] - [ 0.0007885900000000, -0.0002754900000000, -0.0016913500000000 ] - [ 0.0017647800000000, -0.0008319900000000, 0.0092032900000000 ] - [ -0.0015019300000000, -0.0007591700000000, 0.0019387600000000 ] - [ 0.0008590300000000, -0.0005251200000000, -0.0007652000000000 ] - [ 0.0003579100000000, 0.0003606000000000, -0.0004671600000000 ] - [ -0.0003408300000000, 0.0002734900000000, -0.0008181500000000 ] - [ 0.0016328100000000, -0.0020946000000000, 0.0044200200000000 ] - [ 0.0023129300000000, 0.0000286300000000, -0.0021741400000000 ] - [ 0.0015330400000000, 0.0002807900000000, -0.0033303200000000 ] - [ 0.0006486300000000, -0.0002687500000000, -0.0019994100000000 ] - [ 0.0000327200000000, -0.0003127000000000, -0.0010796100000000 ] - [ 0.0018362800000000, -0.0018767600000000, -0.0012935400000000 ] - [ 0.0004127700000000, -0.0000619900000000, -0.0012668600000000 ] - [ -0.0001973400000000, -0.0009259900000000, 0.0054530100000000 ]- atom: 5 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0001153800000000, 0.0000735500000000, -0.0010157600000000 ] - [ 0.0025455200000000, -0.0008764500000000, 0.0039406100000000 ] - [ 0.0000209100000000, -0.0001231800000000, -0.0009563500000000 ] - [ -0.0019259400000000, -0.0008248600000000, -0.0002899500000000 ] - [ 0.0051077200000000, -0.0037502800000000, 0.0241423800000000 ] - [ -0.0000631600000000, -0.0001257600000000, -0.0018086100000000 ] - [ -0.0011603900000000, 0.0015009600000000, -0.0033420200000000 ] - [ -0.0002398000000000, 0.0002578900000000, -0.0008224100000000 ] - [ -0.0006433200000000, -0.0003210500000000, -0.0000544200000000 ] - [ -0.0018966100000000, -0.0015948900000000, -0.0002076100000000 ] - [ 0.0000410100000000, 0.0002588500000000, -0.0007565400000000 ] - [ -0.0004308700000000, 0.0003379500000000, -0.0008265200000000 ] - [ -0.0002412500000000, 0.0000349200000000, -0.0007625600000000 ] - [ -0.0027551600000000, 0.0004015500000000, 0.0013288000000000 ] - [ 0.0001418900000000, -0.0001243900000000, -0.0009638400000000 ] - [ 0.0025996300000000, 0.0003059400000000, 0.0003639700000000 ] - [ -0.0009175000000000, -0.0002186500000000, 0.0013990100000000 ] - [ 0.0003436400000000, -0.0001361000000000, -0.0006713800000000 ] - [ 0.0006373900000000, 0.0002697200000000, 0.0002829200000000 ] - [ -0.0000757700000000, 0.0002654500000000, -0.0008160500000000 ] - [ 0.0011831100000000, -0.0012108100000000, -0.0009281300000000 ] - [ 0.0016525300000000, -0.0000815700000000, 0.0007596500000000 ] - [ -0.0001518600000000, 0.0002936400000000, -0.0012519500000000 ] - [ 0.0004197400000000, 0.0003697900000000, -0.0010347900000000 ] - [ 0.0002531400000000, -0.0000888000000000, -0.0025407300000000 ] - [ -0.0011159500000000, 0.0011239600000000, 0.0002906800000000 ] - [ -0.0018696300000000, 0.0004197000000000, -0.0025199900000000 ] - [ -0.0046501300000000, -0.0014864800000000, 0.0074249700000000 ] - [ 0.0006181900000000, -0.0002717300000000, -0.0026620200000000 ] - [ 0.0010867000000000, -0.0040057500000000, -0.0083557700000000 ] - [ 0.0014679500000000, -0.0007647800000000, -0.0029623200000000 ] - [ 0.0052119200000000, 0.0012566400000000, 0.0167695900000000 ] - [ 0.0006888500000000, 0.0008683500000000, -0.0009869500000000 ] - [ -0.0003788900000000, 0.0005729400000000, -0.0000120300000000 ] - [ 0.0023089800000000, 0.0010531000000000, -0.0038171200000000 ] - [ -0.0057715400000000, 0.0016017200000000, -0.0041646400000000 ] - [ 0.0008259900000000, 0.0009909700000000, -0.0008352000000000 ] - [ 0.0008818000000000, 0.0001364400000000, -0.0005106500000000 ] - [ -0.0006730800000000, -0.0007587300000000, 0.0004947100000000 ] - [ 0.0000891200000000, -0.0005714000000000, -0.0000314000000000 ] - [ 0.0000564100000000, -0.0005901500000000, 0.0011682500000000 ] - [ 0.0005729000000000, -0.0003848000000000, 0.0011212300000000 ] - [ -0.0003609600000000, 0.0001384500000000, 0.0015855600000000 ] - [ 0.0008840200000000, 0.0002309700000000, -0.0006960800000000 ] - [ 0.0005646700000000, -0.0009550200000000, 0.0017837800000000 ] - [ -0.0001553900000000, -0.0014589600000000, -0.0041540800000000 ] - [ -0.0042036300000000, 0.0004968300000000, -0.0069264800000000 ] - [ 0.0013168800000000, -0.0005617300000000, 0.0011462100000000 ] - [ 0.0014410700000000, 0.0013657600000000, 0.0022106500000000 ] - [ 0.0001630200000000, 0.0001478500000000, 0.0015444900000000 ] - [ 0.0052590300000000, 0.0000004900000000, -0.0034060700000000 ] - [ 0.0005971100000000, 0.0002164600000000, 0.0010137000000000 ] - [ 0.0001478800000000, -0.0000562700000000, 0.0006520800000000 ] - [ -0.0003124700000000, 0.0003045000000000, 0.0011163700000000 ] - [ 0.0002371600000000, 0.0000132500000000, 0.0011302200000000 ] - [ 0.0011204400000000, -0.0006892800000000, 0.0002388000000000 ] - [ 0.0004493300000000, 0.0003189500000000, 0.0008554400000000 ] - [ 0.0005820000000000, 0.0008320700000000, -0.0044799600000000 ] - [ -0.0010759700000000, -0.0002859800000000, 0.0011301000000000 ] - [ 0.0004249100000000, 0.0004455800000000, -0.0004943700000000 ] - [ -0.0004616400000000, 0.0001690000000000, 0.0015155800000000 ] - [ -0.0002823800000000, 0.0006617100000000, -0.0032787000000000 ] - [ -0.0001796700000000, -0.0008585200000000, 0.0020514900000000 ] - [ -0.0022725400000000, -0.0004531100000000, -0.0094851800000000 ] - [ 0.0009703600000000, 0.0003070500000000, -0.0012461600000000 ] - [ -0.0003323300000000, 0.0000686900000000, 0.0000592200000000 ] - [ 0.0001709400000000, 0.0001007200000000, -0.0002328700000000 ] - [ -0.0001879700000000, 0.0001846400000000, 0.0015203700000000 ] - [ -0.0013273400000000, 0.0019066800000000, -0.0050705300000000 ] - [ -0.0026182600000000, -0.0002182500000000, 0.0028094600000000 ] - [ -0.0018243900000000, -0.0000940800000000, 0.0039586800000000 ] - [ -0.0003566000000000, 0.0004547500000000, 0.0013711400000000 ] - [ 0.0002130900000000, 0.0000358900000000, 0.0012025000000000 ] - [ -0.0020735500000000, 0.0015976900000000, 0.0011686100000000 ] - [ -0.0006613900000000, 0.0003378700000000, 0.0011443000000000 ] - [ 0.0004657700000000, 0.0012119200000000, -0.0053173600000000 ]- atom: 9 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ 0.0012000600000000, 0.0000600200000000, -0.0000241100000000 ] - [ 0.0005866800000000, 0.0002440800000000, 0.0006124600000000 ] - [ -0.0002722100000000, -0.0001423100000000, -0.0006126800000000 ] - [ -0.0001371500000000, -0.0000730200000000, -0.0002056000000000 ] - [ 0.0008178500000000, -0.0002883300000000, 0.0005947400000000 ] - [ 0.0035251500000000, -0.0006159200000000, -0.0026567600000000 ] - [ 0.0002627800000000, 0.0001923600000000, -0.0002194700000000 ] - [ -0.0001108100000000, 0.0002767500000000, -0.0002746900000000 ] - [ -0.0303441300000000, 0.0010388300000000, -0.0020870100000000 ] - [ 0.0013772200000000, -0.0003027300000000, 0.0014627300000000 ] - [ 0.0000339000000000, 0.0003111200000000, 0.0000441900000000 ] - [ 0.0000353100000000, 0.0003006700000000, -0.0000161900000000 ] - [ -0.0033509400000000, 0.0004175700000000, 0.0012181300000000 ] - [ 0.0000004400000000, 0.0001150900000000, -0.0007276500000000 ] - [ 0.0005430000000000, 0.0000214800000000, 0.0004989600000000 ] - [ -0.0001152300000000, -0.0001080600000000, 0.0003381800000000 ] - [ -0.0013398200000000, -0.0002077700000000, -0.0007716700000000 ] - [ -0.0003005200000000, -0.0008551700000000, 0.0018868700000000 ] - [ 0.0000836000000000, 0.0002604300000000, 0.0000219000000000 ] - [ -0.0002431200000000, 0.0001456300000000, 0.0006268600000000 ] - [ 0.0020713500000000, -0.0004421800000000, -0.0001778600000000 ] - [ 0.0086879100000000, -0.0003071400000000, -0.0053602600000000 ] - [ -0.0000786100000000, 0.0003057500000000, -0.0000061900000000 ] - [ 0.0000116100000000, 0.0003112600000000, 0.0001244200000000 ] - [ 0.0009639300000000, 0.0001827400000000, -0.0002523200000000 ] - [ -0.0005803100000000, -0.0001671900000000, -0.0001863600000000 ] - [ 0.0004359300000000, 0.0024688400000000, -0.0052572400000000 ] - [ -0.0086783900000000, -0.0043687700000000, 0.0075065000000000 ] - [ -0.0001782600000000, -0.0005007700000000, 0.0007422400000000 ] - [ -0.0002110300000000, -0.0001568100000000, 0.0001563100000000 ] - [ 0.0095138900000000, -0.0019146200000000, 0.0037904600000000 ] - [ 0.0036610700000000, 0.0008569700000000, -0.0011092100000000 ] - [ 0.0001856200000000, 0.0006244400000000, -0.0002904100000000 ] - [ -0.0002633500000000, 0.0006644600000000, 0.0003063000000000 ] - [ 0.0024341800000000, 0.0006180100000000, -0.0011536200000000 ] - [ 0.0037718400000000, -0.0008212700000000, 0.0012902700000000 ] - [ 0.0003273700000000, 0.0006698900000000, -0.0003119600000000 ] - [ -0.0003267500000000, 0.0006712500000000, 0.0003872500000000 ] - [ -0.0058727700000000, -0.0014964100000000, 0.0022619100000000 ] - [ 0.0022439100000000, -0.0002773600000000, -0.0014453000000000 ] - [ 0.0000528300000000, -0.0004372100000000, 0.0000069000000000 ] - [ -0.0042360500000000, 0.0000945700000000, -0.0000997800000000 ] - [ -0.0009666300000000, 0.0004729400000000, 0.0002538300000000 ] - [ 0.0005146000000000, 0.0005723100000000, 0.0003276900000000 ] - [ 0.0001221600000000, -0.0007730200000000, 0.0020177700000000 ] - [ 0.0016461700000000, -0.0000640600000000, -0.0016421100000000 ] - [ -0.0024447600000000, -0.0007322000000000, -0.0000404700000000 ] - [ -0.0013344700000000, -0.0017940600000000, 0.0014020900000000 ] - [ 0.0001268600000000, 0.0001840100000000, -0.0003929000000000 ] - [ -0.0004537800000000, 0.0002553500000000, 0.0005141100000000 ] - [ 0.0064128200000000, 0.0022468000000000, 0.0006040700000000 ] - [ 0.0051851700000000, -0.0029197000000000, -0.0009587100000000 ] - [ -0.0001309900000000, 0.0000912300000000, 0.0003494300000000 ] - [ -0.0000615100000000, 0.0001012500000000, -0.0001885100000000 ] - [ -0.0003473900000000, -0.0003126900000000, -0.0000520700000000 ] - [ -0.0000082400000000, -0.0001733600000000, 0.0000419400000000 ] - [ 0.0038090500000000, 0.0013640100000000, 0.0000303700000000 ] - [ 0.0016526600000000, 0.0009650100000000, -0.0012409500000000 ] - [ -0.0000167600000000, -0.0004891400000000, -0.0000963200000000 ] - [ 0.0042531600000000, 0.0002149000000000, -0.0003177700000000 ] - [ 0.0003621800000000, 0.0005792900000000, -0.0008698000000000 ] - [ 0.0000749400000000, 0.0005288500000000, -0.0000204700000000 ] - [ -0.0012906800000000, 0.0007182900000000, -0.0020608200000000 ] - [ -0.0010774400000000, -0.0004520700000000, 0.0004891400000000 ] - [ 0.0061311500000000, 0.0011176700000000, 0.0006153600000000 ] - [ 0.0021973200000000, 0.0008506800000000, -0.0009544700000000 ] - [ 0.0003941000000000, 0.0002881600000000, -0.0004019900000000 ] - [ -0.0001118700000000, 0.0002171200000000, 0.0001076700000000 ] - [ -0.0022087900000000, -0.0007140000000000, 0.0015248700000000 ] - [ -0.0045429300000000, 0.0006849600000000, 0.0010606800000000 ] - [ -0.0001304500000000, 0.0001247100000000, 0.0001746200000000 ] - [ 0.0003999600000000, 0.0000735100000000, -0.0005774700000000 ] - [ 0.0006109800000000, 0.0000699300000000, 0.0000755600000000 ] - [ -0.0002469200000000, -0.0000734400000000, -0.0002481200000000 ] - [ -0.0038134900000000, -0.0009518600000000, -0.0010945100000000 ] - [ -0.0008941500000000, 0.0003594300000000, 0.0009370500000000 ]- atom: 9 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ -0.0014597600000000, 0.0001069800000000, 0.0000761700000000 ] - [ -0.0003358600000000, -0.0000796100000000, -0.0006700400000000 ] - [ 0.0005280700000000, -0.0000231400000000, 0.0005595300000000 ] - [ -0.0001189900000000, -0.0000933300000000, 0.0002648800000000 ] - [ -0.0011772200000000, -0.0001446900000000, -0.0003044300000000 ] - [ -0.0031567000000000, 0.0001763100000000, 0.0023388400000000 ] - [ 0.0000910900000000, 0.0002415400000000, -0.0000642200000000 ] - [ -0.0002449600000000, 0.0001567700000000, 0.0005594100000000 ] - [ 0.0308605200000000, -0.0016482300000000, 0.0019995000000000 ] - [ -0.0014309700000000, -0.0003164900000000, -0.0014820000000000 ] - [ -0.0000781400000000, 0.0003050300000000, -0.0000772600000000 ] - [ 0.0000073900000000, 0.0003133300000000, 0.0000476400000000 ] - [ 0.0031085700000000, -0.0002435100000000, -0.0011251000000000 ] - [ 0.0002613000000000, 0.0000505300000000, 0.0006734600000000 ] - [ -0.0002876100000000, -0.0001873900000000, -0.0005593200000000 ] - [ -0.0001434400000000, -0.0000579400000000, -0.0002822400000000 ] - [ 0.0009912300000000, -0.0002261400000000, 0.0010512100000000 ] - [ 0.0006658000000000, 0.0004296100000000, -0.0021779700000000 ] - [ 0.0002695900000000, 0.0001734900000000, -0.0003062900000000 ] - [ -0.0001102800000000, 0.0002887500000000, -0.0003450600000000 ] - [ -0.0020277500000000, -0.0001753200000000, 0.0002101600000000 ] - [ -0.0088344500000000, -0.0003059900000000, 0.0054129900000000 ] - [ 0.0000349300000000, 0.0003105600000000, -0.0000256400000000 ] - [ 0.0000316000000000, 0.0003027600000000, -0.0000929800000000 ] - [ -0.0001860700000000, -0.0004496300000000, 0.0004393600000000 ] - [ -0.0002000700000000, -0.0001010400000000, -0.0000082600000000 ] - [ -0.0013183600000000, -0.0021942500000000, 0.0050537900000000 ] - [ 0.0094141000000000, 0.0046530200000000, -0.0073591400000000 ] - [ 0.0009615900000000, 0.0002346500000000, -0.0005506900000000 ] - [ -0.0005739400000000, -0.0001102100000000, -0.0003473100000000 ] - [ -0.0103105000000000, 0.0021461200000000, -0.0040254800000000 ] - [ -0.0028810900000000, -0.0005863200000000, 0.0013133500000000 ] - [ 0.0003682300000000, 0.0006912500000000, -0.0003579500000000 ] - [ -0.0002918200000000, 0.0006508200000000, 0.0003420800000000 ] - [ -0.0029818600000000, -0.0019267500000000, 0.0017962800000000 ] - [ -0.0031996600000000, -0.0004792100000000, -0.0018928700000000 ] - [ 0.0002272400000000, 0.0006458900000000, -0.0003371600000000 ] - [ -0.0002288800000000, 0.0006442500000000, 0.0002614500000000 ] - [ 0.0053459600000000, 0.0001729200000000, -0.0016192500000000 ] - [ -0.0016709300000000, -0.0010367700000000, 0.0007903100000000 ] - [ -0.0000538300000000, -0.0004909000000000, -0.0000057900000000 ] - [ 0.0042186300000000, 0.0008282500000000, 0.0000798300000000 ] - [ 0.0003576400000000, 0.0006628000000000, -0.0006112100000000 ] - [ 0.0000917000000000, 0.0005651200000000, 0.0000363100000000 ] - [ 0.0005081500000000, -0.0003546300000000, -0.0016607000000000 ] - [ -0.0022565800000000, -0.0010684000000000, 0.0012883000000000 ] - [ 0.0019179200000000, 0.0002730900000000, 0.0007339800000000 ] - [ 0.0018870500000000, 0.0013079500000000, -0.0020829600000000 ] - [ 0.0004020900000000, 0.0002748200000000, -0.0003071300000000 ] - [ -0.0000708000000000, 0.0002018900000000, 0.0001904300000000 ] - [ -0.0059542600000000, -0.0023741700000000, -0.0009875500000000 ] - [ -0.0054656400000000, 0.0026828600000000, 0.0015668100000000 ] - [ -0.0001592000000000, 0.0000974400000000, 0.0002768600000000 ] - [ 0.0003476800000000, 0.0000889700000000, -0.0004334700000000 ] - [ 0.0005893000000000, 0.0000332100000000, 0.0001752400000000 ] - [ -0.0002353200000000, -0.0001058300000000, -0.0001626400000000 ] - [ -0.0040468600000000, -0.0010738300000000, -0.0001698600000000 ] - [ -0.0013991200000000, -0.0006926800000000, 0.0013592600000000 ] - [ 0.0000152300000000, -0.0004399500000000, 0.0000976300000000 ] - [ -0.0043528900000000, 0.0008078100000000, 0.0003531600000000 ] - [ -0.0009760800000000, 0.0005569600000000, 0.0005092400000000 ] - [ 0.0005365800000000, 0.0006070400000000, 0.0003802100000000 ] - [ 0.0018991200000000, -0.0018567700000000, 0.0024384300000000 ] - [ 0.0004679400000000, -0.0006872700000000, -0.0008575000000000 ] - [ -0.0066587800000000, -0.0015806000000000, 0.0001125400000000 ] - [ -0.0020381400000000, -0.0014193300000000, 0.0000500000000000 ] - [ 0.0001323000000000, 0.0001701700000000, -0.0002995500000000 ] - [ -0.0004171600000000, 0.0002407000000000, 0.0005964200000000 ] - [ 0.0024886300000000, 0.0005345100000000, -0.0021548800000000 ] - [ 0.0042548200000000, -0.0008724000000000, -0.0004192600000000 ] - [ -0.0001574100000000, 0.0000647000000000, 0.0004505200000000 ] - [ -0.0001132500000000, 0.0001149900000000, -0.0000467400000000 ] - [ -0.0003710700000000, -0.0003515100000000, 0.0000441100000000 ] - [ 0.0000048900000000, -0.0002046700000000, 0.0001280400000000 ] - [ 0.0035559800000000, 0.0012321700000000, 0.0009770100000000 ] - [ 0.0011328500000000, -0.0000811300000000, -0.0008248200000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000381600000000, 0.0001199900000000, -0.0000261000000000 ] - [ 0.0001208700000000, 0.0002003600000000, 0.0000932100000000 ] - [ 0.0001613200000000, 0.0000484500000000, -0.0002993500000000 ] - [ -0.0001041100000000, -0.0000890900000000, 0.0001057400000000 ] - [ -0.0001969600000000, -0.0002770100000000, 0.0001591500000000 ] - [ -0.0001236200000000, -0.0008520200000000, 0.0001618200000000 ] - [ 0.0001718000000000, 0.0002242200000000, -0.0000906200000000 ] - [ -0.0001719400000000, 0.0001791800000000, 0.0002027100000000 ] - [ 0.0013183300000000, -0.0290674800000000, -0.0009479300000000 ] - [ -0.0000109100000000, 0.0021556000000000, -0.0001459000000000 ] - [ -0.0000185400000000, 0.0003084700000000, 0.0000135400000000 ] - [ 0.0000276100000000, 0.0003061200000000, 0.0000422600000000 ] - [ 0.0001020300000000, -0.0010603600000000, 0.0028610000000000 ] - [ 0.0003415800000000, 0.0000818600000000, -0.0000859600000000 ] - [ 0.0001532000000000, -0.0000802600000000, 0.0000510000000000 ] - [ -0.0001500800000000, -0.0000910700000000, 0.0000012400000000 ] - [ -0.0001581800000000, 0.0005437500000000, 0.0010695500000000 ] - [ -0.0006420700000000, 0.0015718200000000, -0.0012811800000000 ] - [ 0.0001842700000000, 0.0002179300000000, -0.0001283900000000 ] - [ -0.0002116100000000, 0.0002104500000000, 0.0001802900000000 ] - [ -0.0001114700000000, -0.0001674800000000, -0.0001260500000000 ] - [ 0.0000002500000000, -0.0027124900000000, -0.0001235700000000 ] - [ -0.0000235800000000, 0.0003074300000000, -0.0000012100000000 ] - [ 0.0000172500000000, 0.0003078100000000, 0.0000407700000000 ] - [ 0.0004572500000000, -0.0000344900000000, 0.0001156200000000 ] - [ -0.0003614600000000, -0.0001576700000000, -0.0000715700000000 ] - [ 0.0006594400000000, 0.0116282600000000, 0.0002526900000000 ] - [ -0.0033254200000000, -0.0045642400000000, -0.0012295300000000 ] - [ 0.0003378500000000, -0.0001952300000000, 0.0002586100000000 ] - [ -0.0004391600000000, -0.0001081800000000, 0.0000052200000000 ] - [ 0.0013237500000000, -0.0009327300000000, 0.0002855000000000 ] - [ -0.0000588400000000, -0.0000504200000000, 0.0005290400000000 ] - [ 0.0002625900000000, 0.0006512900000000, -0.0003072900000000 ] - [ -0.0002835100000000, 0.0006648200000000, 0.0003384800000000 ] - [ -0.0002765900000000, -0.0006844500000000, 0.0004324800000000 ] - [ 0.0006255400000000, -0.0016106700000000, -0.0008563200000000 ] - [ 0.0002702400000000, 0.0006543700000000, -0.0003091200000000 ] - [ -0.0002965200000000, 0.0006678800000000, 0.0003416400000000 ] - [ 0.0016864000000000, 0.0084864300000000, -0.0009893300000000 ] - [ -0.0009069200000000, 0.0003804600000000, 0.0004345000000000 ] - [ 0.0000089700000000, -0.0004596400000000, -0.0000332600000000 ] - [ 0.0001755400000000, 0.0009632200000000, 0.0003473700000000 ] - [ -0.0004196400000000, 0.0005978200000000, -0.0001468300000000 ] - [ 0.0002663800000000, 0.0005078900000000, 0.0001799700000000 ] - [ 0.0008557200000000, -0.0019267500000000, -0.0008758900000000 ] - [ 0.0004376000000000, 0.0001494000000000, -0.0001249800000000 ] - [ -0.0001421500000000, -0.0002089000000000, 0.0003649600000000 ] - [ 0.0005090500000000, -0.0024530300000000, -0.0004476300000000 ] - [ 0.0002727200000000, 0.0002303400000000, -0.0003946400000000 ] - [ -0.0003054700000000, 0.0002030700000000, 0.0003294600000000 ] - [ 0.0017229900000000, 0.0034052800000000, 0.0003858400000000 ] - [ -0.0043252600000000, 0.0046194100000000, 0.0034896500000000 ] - [ -0.0001484100000000, 0.0001023300000000, 0.0002846300000000 ] - [ 0.0001337400000000, 0.0000834000000000, -0.0003293600000000 ] - [ 0.0000887900000000, -0.0001835000000000, 0.0000028100000000 ] - [ -0.0001497200000000, -0.0001212300000000, -0.0000841500000000 ] - [ -0.0004201500000000, 0.0005959800000000, -0.0031628900000000 ] - [ 0.0007275300000000, 0.0008390100000000, 0.0001740600000000 ] - [ 0.0000138600000000, -0.0004671600000000, -0.0000323700000000 ] - [ -0.0014875800000000, 0.0007030100000000, 0.0006730800000000 ] - [ -0.0002644600000000, 0.0004135800000000, -0.0003079300000000 ] - [ 0.0003511500000000, 0.0005617000000000, 0.0000989300000000 ] - [ -0.0000049200000000, 0.0001156500000000, -0.0003982600000000 ] - [ -0.0002329600000000, -0.0006143200000000, -0.0004643000000000 ] - [ 0.0006813500000000, 0.0025440400000000, 0.0000449600000000 ] - [ 0.0010727800000000, 0.0019996300000000, 0.0004088200000000 ] - [ 0.0002446000000000, 0.0002301300000000, -0.0003767100000000 ] - [ -0.0002356800000000, 0.0002301200000000, 0.0003192400000000 ] - [ 0.0012176600000000, -0.0007513000000000, -0.0010522200000000 ] - [ -0.0006287100000000, 0.0007498900000000, 0.0007276500000000 ] - [ -0.0001135500000000, 0.0001032800000000, 0.0002601600000000 ] - [ 0.0001818000000000, 0.0000958600000000, -0.0003640700000000 ] - [ 0.0001668000000000, -0.0000372900000000, 0.0000356400000000 ] - [ -0.0000893200000000, -0.0001508800000000, -0.0000804600000000 ] - [ -0.0007676200000000, -0.0000912500000000, -0.0002295500000000 ] - [ 0.0002946000000000, 0.0002396400000000, -0.0001784000000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002171100000000, 0.0000459200000000, 0.0000827300000000 ] - [ 0.0001340000000000, -0.0000351900000000, -0.0001503300000000 ] - [ 0.0000948400000000, -0.0002136600000000, 0.0002428800000000 ] - [ -0.0001519700000000, -0.0000759500000000, -0.0000480100000000 ] - [ -0.0001606100000000, -0.0001540400000000, 0.0001233800000000 ] - [ 0.0004734000000000, 0.0004265300000000, -0.0004407200000000 ] - [ 0.0001843200000000, 0.0002096200000000, -0.0001943800000000 ] - [ -0.0001830400000000, 0.0002551700000000, 0.0000790200000000 ] - [ -0.0014043100000000, 0.0287330600000000, 0.0012914700000000 ] - [ 0.0000006400000000, -0.0027708900000000, 0.0001334900000000 ] - [ -0.0000240700000000, 0.0003089200000000, -0.0000461100000000 ] - [ 0.0000153200000000, 0.0003090900000000, -0.0000111300000000 ] - [ -0.0003594900000000, 0.0012540800000000, -0.0027897800000000 ] - [ -0.0000823100000000, 0.0000859600000000, 0.0000288500000000 ] - [ 0.0001039200000000, -0.0000834000000000, -0.0001077300000000 ] - [ -0.0001071100000000, -0.0000735900000000, 0.0000553000000000 ] - [ -0.0001974600000000, -0.0009756700000000, -0.0007686000000000 ] - [ 0.0009797100000000, -0.0020050700000000, 0.0009744500000000 ] - [ 0.0001704200000000, 0.0002161100000000, -0.0001545700000000 ] - [ -0.0001427700000000, 0.0002232400000000, 0.0001019200000000 ] - [ 0.0001533500000000, -0.0004463300000000, 0.0001588100000000 ] - [ -0.0000025800000000, 0.0020961600000000, 0.0000764700000000 ] - [ -0.0000187700000000, 0.0003100700000000, -0.0000310800000000 ] - [ 0.0000259200000000, 0.0003074800000000, -0.0000094500000000 ] - [ 0.0003254800000000, -0.0002326800000000, 0.0000733900000000 ] - [ -0.0004191300000000, -0.0001085800000000, -0.0001225800000000 ] - [ -0.0013916600000000, -0.0114396700000000, -0.0005483200000000 ] - [ 0.0040853100000000, 0.0048642400000000, 0.0013554300000000 ] - [ 0.0004429400000000, -0.0000700700000000, -0.0000690300000000 ] - [ -0.0003440600000000, -0.0001586700000000, -0.0001978800000000 ] - [ -0.0020847100000000, 0.0011896500000000, -0.0004723900000000 ] - [ 0.0008350300000000, 0.0003154800000000, -0.0003288100000000 ] - [ 0.0002925900000000, 0.0006657200000000, -0.0003414000000000 ] - [ -0.0002709300000000, 0.0006515700000000, 0.0003098900000000 ] - [ -0.0002792300000000, -0.0006322500000000, 0.0002170800000000 ] - [ -0.0000875000000000, 0.0003014100000000, 0.0002072600000000 ] - [ 0.0002853400000000, 0.0006626200000000, -0.0003397900000000 ] - [ -0.0002584600000000, 0.0006487600000000, 0.0003071600000000 ] - [ -0.0022697800000000, -0.0097780300000000, 0.0016427500000000 ] - [ 0.0014553100000000, -0.0016710000000000, -0.0010804800000000 ] - [ -0.0000094300000000, -0.0004670500000000, 0.0000352100000000 ] - [ -0.0001711900000000, -0.0000384600000000, -0.0003497700000000 ] - [ -0.0001915900000000, 0.0005401500000000, -0.0002129800000000 ] - [ 0.0003419200000000, 0.0006306300000000, 0.0001832900000000 ] - [ -0.0002513400000000, 0.0008062700000000, 0.0012663700000000 ] - [ -0.0010499700000000, -0.0012818000000000, -0.0002271900000000 ] - [ -0.0003823000000000, -0.0002460600000000, 0.0003350100000000 ] - [ 0.0000076100000000, 0.0020143400000000, -0.0002478500000000 ] - [ 0.0002558700000000, 0.0002290800000000, -0.0003053400000000 ] - [ -0.0002199000000000, 0.0002561900000000, 0.0003765000000000 ] - [ -0.0014197300000000, -0.0035991800000000, -0.0009880800000000 ] - [ 0.0042855400000000, -0.0055005700000000, -0.0030765700000000 ] - [ -0.0001403200000000, 0.0000876500000000, 0.0003406500000000 ] - [ 0.0001522700000000, 0.0001083100000000, -0.0002917400000000 ] - [ 0.0001515600000000, -0.0000952400000000, 0.0001198200000000 ] - [ -0.0000918000000000, -0.0001577900000000, -0.0000363900000000 ] - [ 0.0002255600000000, -0.0002303400000000, 0.0029063300000000 ] - [ -0.0004786200000000, -0.0005707600000000, -0.0000561500000000 ] - [ -0.0000145600000000, -0.0004605400000000, 0.0000338700000000 ] - [ 0.0013158600000000, 0.0004669000000000, -0.0005950400000000 ] - [ -0.0003441400000000, 0.0007234200000000, -0.0000508000000000 ] - [ 0.0002597500000000, 0.0005762000000000, 0.0002627400000000 ] - [ 0.0006128300000000, -0.0012485300000000, 0.0007614400000000 ] - [ -0.0003751600000000, -0.0005220900000000, 0.0000989700000000 ] - [ -0.0012178100000000, -0.0030214300000000, 0.0007080000000000 ] - [ -0.0005816500000000, -0.0024613700000000, -0.0011338200000000 ] - [ 0.0002818900000000, 0.0002287000000000, -0.0003255700000000 ] - [ -0.0002897600000000, 0.0002275800000000, 0.0003858000000000 ] - [ -0.0009207100000000, 0.0005579600000000, 0.0004203600000000 ] - [ 0.0003398000000000, -0.0009324100000000, -0.0001032100000000 ] - [ -0.0001734700000000, 0.0000873600000000, 0.0003646500000000 ] - [ 0.0001056200000000, 0.0000942200000000, -0.0002578000000000 ] - [ 0.0000759000000000, -0.0002430500000000, 0.0000868400000000 ] - [ -0.0001523500000000, -0.0001263500000000, -0.0000398200000000 ] - [ 0.0005149800000000, 0.0003680200000000, 0.0001060400000000 ] - [ -0.0000519400000000, 0.0000438800000000, 0.0002970700000000 ]- atom: 9 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ -0.0001685600000000, 0.0001408800000000, 0.0000838400000000 ] - [ 0.0011389400000000, 0.0001863400000000, 0.0009755200000000 ] - [ -0.0000342100000000, -0.0002610400000000, 0.0014618700000000 ] - [ -0.0003183700000000, -0.0000609100000000, 0.0006069000000000 ] - [ 0.0007828300000000, -0.0002672200000000, 0.0001437300000000 ] - [ -0.0016295300000000, -0.0000029900000000, -0.0008773500000000 ] - [ 0.0002139900000000, 0.0002098000000000, 0.0005732000000000 ] - [ -0.0004000000000000, 0.0002116100000000, 0.0011509100000000 ] - [ -0.0086826600000000, -0.0011260800000000, -0.0460016500000000 ] - [ 0.0017479100000000, -0.0001712600000000, -0.0024352700000000 ] - [ 0.0000422900000000, 0.0003379000000000, 0.0009846700000000 ] - [ -0.0000131200000000, 0.0002791000000000, 0.0009995500000000 ] - [ 0.0006879800000000, 0.0030274300000000, 0.0086122900000000 ] - [ -0.0009824000000000, -0.0000536100000000, 0.0008328700000000 ] - [ 0.0002768000000000, -0.0000378700000000, 0.0005832000000000 ] - [ 0.0001682900000000, -0.0001968100000000, 0.0013647800000000 ] - [ -0.0014465000000000, 0.0001476600000000, 0.0011160900000000 ] - [ 0.0019644900000000, -0.0012448600000000, 0.0000714700000000 ] - [ 0.0000966600000000, 0.0003244000000000, 0.0011427900000000 ] - [ 0.0000224400000000, 0.0001877700000000, 0.0010406400000000 ] - [ 0.0003090700000000, -0.0004768300000000, -0.0018778500000000 ] - [ -0.0032528600000000, -0.0002105600000000, -0.0034270700000000 ] - [ -0.0000325000000000, 0.0003222700000000, 0.0010627000000000 ] - [ 0.0001181100000000, 0.0002830400000000, 0.0011011800000000 ] - [ 0.0000758500000000, -0.0000623800000000, 0.0024999500000000 ] - [ -0.0008184300000000, -0.0000265900000000, 0.0029326200000000 ] - [ -0.0073496900000000, -0.0059900100000000, -0.0035467100000000 ] - [ 0.0064745900000000, -0.0016524200000000, 0.0191168100000000 ] - [ 0.0007786800000000, 0.0000902800000000, 0.0034006500000000 ] - [ -0.0000529200000000, -0.0003686300000000, 0.0025462700000000 ] - [ 0.0068375800000000, -0.0021686100000000, 0.0002369300000000 ] - [ 0.0005468200000000, 0.0010852700000000, -0.0006602500000000 ] - [ -0.0002901200000000, 0.0003603300000000, 0.0003198100000000 ] - [ -0.0008489200000000, 0.0009646000000000, 0.0009363100000000 ] - [ 0.0013722000000000, 0.0004990300000000, -0.0012717700000000 ] - [ 0.0047703800000000, -0.0021118400000000, -0.0025860100000000 ] - [ -0.0001663600000000, 0.0003964600000000, 0.0002545900000000 ] - [ -0.0007107800000000, 0.0009108900000000, 0.0009343800000000 ] - [ 0.0010251800000000, 0.0000044400000000, -0.0036397900000000 ] - [ 0.0005234800000000, -0.0011549400000000, -0.0008483200000000 ] - [ 0.0006186000000000, -0.0004691300000000, -0.0011983500000000 ] - [ -0.0031978400000000, 0.0009510600000000, 0.0033418000000000 ] - [ 0.0001018600000000, 0.0009472800000000, -0.0016009700000000 ] - [ 0.0008366600000000, 0.0001708200000000, -0.0018861900000000 ] - [ 0.0019524800000000, 0.0002676300000000, 0.0000050500000000 ] - [ -0.0004607500000000, -0.0015967000000000, -0.0038928000000000 ] - [ -0.0010288700000000, -0.0004676500000000, 0.0010700200000000 ] - [ 0.0033838700000000, 0.0000603100000000, 0.0025312900000000 ] - [ -0.0001268900000000, 0.0001346500000000, -0.0014819000000000 ] - [ -0.0002577700000000, 0.0002504300000000, -0.0007676900000000 ] - [ 0.0015578500000000, 0.0007535100000000, 0.0063026800000000 ] - [ -0.0005502500000000, 0.0027680000000000, 0.0071703000000000 ] - [ 0.0005089800000000, 0.0003896300000000, -0.0013868100000000 ] - [ 0.0006293800000000, -0.0001826000000000, -0.0017921100000000 ] - [ 0.0001033900000000, -0.0002367400000000, -0.0008335800000000 ] - [ 0.0000787300000000, -0.0000741500000000, -0.0011478300000000 ] - [ 0.0013148200000000, 0.0008421100000000, 0.0064220300000000 ] - [ -0.0020600800000000, 0.0018244900000000, -0.0019867700000000 ] - [ 0.0004017300000000, -0.0004638800000000, -0.0011969200000000 ] - [ -0.0002970400000000, 0.0003917800000000, 0.0051730800000000 ] - [ -0.0005699900000000, 0.0009249600000000, -0.0023159300000000 ] - [ -0.0000201500000000, 0.0001778100000000, -0.0014021500000000 ] - [ -0.0012842500000000, -0.0001085700000000, -0.0003530000000000 ] - [ -0.0003806800000000, -0.0006515900000000, -0.0002381600000000 ] - [ 0.0005328900000000, -0.0000564700000000, 0.0025584700000000 ] - [ 0.0001633400000000, 0.0005244300000000, 0.0035350900000000 ] - [ 0.0001328300000000, 0.0002068200000000, -0.0016812300000000 ] - [ -0.0008559300000000, 0.0003522200000000, -0.0009653900000000 ] - [ 0.0002185200000000, -0.0001902400000000, 0.0012273000000000 ] - [ -0.0030028000000000, 0.0011504100000000, 0.0030921000000000 ] - [ 0.0001994500000000, 0.0004013900000000, -0.0012612900000000 ] - [ 0.0006513700000000, -0.0002794700000000, -0.0021086100000000 ] - [ -0.0001529300000000, -0.0004918500000000, -0.0015723800000000 ] - [ -0.0005458900000000, 0.0001488900000000, -0.0013098000000000 ] - [ -0.0022235800000000, -0.0002390000000000, -0.0001812400000000 ] - [ 0.0008523000000000, -0.0004546200000000, 0.0002174000000000 ]- atom: 9 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0000906400000000, 0.0000257000000000, -0.0000225900000000 ] - [ -0.0008797500000000, -0.0000217700000000, -0.0010327400000000 ] - [ 0.0002946400000000, 0.0000984300000000, -0.0015196900000000 ] - [ 0.0000615100000000, -0.0001057200000000, -0.0005494100000000 ] - [ -0.0011365800000000, -0.0001656700000000, 0.0001393800000000 ] - [ 0.0019841400000000, -0.0004308300000000, 0.0006025500000000 ] - [ 0.0001435100000000, 0.0002230500000000, -0.0008596600000000 ] - [ 0.0000448000000000, 0.0002204500000000, -0.0008636200000000 ] - [ 0.0084613200000000, 0.0004388900000000, 0.0455622300000000 ] - [ -0.0017891800000000, -0.0004449300000000, 0.0023898800000000 ] - [ -0.0000869500000000, 0.0002778300000000, -0.0010164600000000 ] - [ 0.0000576200000000, 0.0003346100000000, -0.0009666000000000 ] - [ -0.0009476800000000, -0.0029138500000000, -0.0086743000000000 ] - [ 0.0012357300000000, 0.0002193500000000, -0.0008894200000000 ] - [ -0.0000220000000000, -0.0001283700000000, -0.0006393100000000 ] - [ -0.0004241000000000, 0.0000297800000000, -0.0013044900000000 ] - [ 0.0010812100000000, -0.0005742900000000, -0.0008226800000000 ] - [ -0.0016171400000000, 0.0008251500000000, -0.0003526400000000 ] - [ 0.0002590500000000, 0.0001092400000000, -0.0014255100000000 ] - [ -0.0003803300000000, 0.0002454200000000, -0.0007557800000000 ] - [ -0.0002655200000000, -0.0001393600000000, 0.0019096700000000 ] - [ 0.0032378300000000, -0.0004033600000000, 0.0033644800000000 ] - [ -0.0000104600000000, 0.0002939100000000, -0.0010951200000000 ] - [ -0.0000733500000000, 0.0003305600000000, -0.0010684400000000 ] - [ 0.0007050000000000, -0.0002062100000000, -0.0023058000000000 ] - [ 0.0000357300000000, -0.0002408400000000, -0.0031224800000000 ] - [ 0.0065521100000000, 0.0062547700000000, 0.0033995400000000 ] - [ -0.0056030000000000, 0.0018942700000000, -0.0186174400000000 ] - [ -0.0000004700000000, -0.0003605600000000, -0.0032158300000000 ] - [ -0.0007277200000000, 0.0000997300000000, -0.0027366200000000 ] - [ -0.0076347000000000, 0.0024148400000000, -0.0004185600000000 ] - [ 0.0002390600000000, -0.0008122700000000, 0.0008424600000000 ] - [ 0.0008454700000000, 0.0009551500000000, -0.0009686100000000 ] - [ 0.0002946900000000, 0.0003503800000000, -0.0002872200000000 ] - [ -0.0019264500000000, -0.0018127100000000, 0.0019205100000000 ] - [ -0.0042001300000000, 0.0007920600000000, 0.0019223100000000 ] - [ 0.0007202600000000, 0.0009186000000000, -0.0009027100000000 ] - [ 0.0001560500000000, 0.0004044600000000, -0.0002850400000000 ] - [ -0.0015723100000000, -0.0013223700000000, 0.0042842000000000 ] - [ 0.0000421900000000, -0.0001593000000000, 0.0001907600000000 ] - [ -0.0006196400000000, -0.0004594300000000, 0.0011999800000000 ] - [ 0.0031936800000000, -0.0000189600000000, -0.0033312300000000 ] - [ -0.0007133400000000, 0.0001868900000000, 0.0012412200000000 ] - [ -0.0002250500000000, 0.0009628900000000, 0.0022423100000000 ] - [ -0.0013396500000000, -0.0013830700000000, 0.0003343600000000 ] - [ -0.0001554700000000, 0.0004659900000000, 0.0035317800000000 ] - [ 0.0004944900000000, 0.0000060600000000, -0.0003685600000000 ] - [ -0.0028455100000000, -0.0005240700000000, -0.0032441700000000 ] - [ 0.0006585800000000, 0.0003252900000000, 0.0007845100000000 ] - [ -0.0002725500000000, 0.0002087800000000, 0.0014689700000000 ] - [ -0.0009768200000000, -0.0008487100000000, -0.0065241700000000 ] - [ 0.0002576500000000, -0.0029469100000000, -0.0065384300000000 ] - [ -0.0008016400000000, -0.0002041200000000, 0.0020166300000000 ] - [ -0.0003369200000000, 0.0003688500000000, 0.0011629400000000 ] - [ 0.0001419700000000, -0.0000391900000000, 0.0009550700000000 ] - [ -0.0003224900000000, -0.0002018800000000, 0.0010259600000000 ] - [ -0.0014486200000000, -0.0003579700000000, -0.0068723900000000 ] - [ 0.0022997800000000, -0.0015488700000000, 0.0020970500000000 ] - [ -0.0004014700000000, -0.0004654900000000, 0.0011977500000000 ] - [ 0.0002985800000000, 0.0005188600000000, -0.0051667900000000 ] - [ -0.0000389200000000, 0.0002103200000000, 0.0019641200000000 ] - [ 0.0006300200000000, 0.0009549000000000, 0.0017583000000000 ] - [ 0.0019026900000000, -0.0010197300000000, 0.0007049400000000 ] - [ -0.0002308000000000, -0.0004817700000000, -0.0001134600000000 ] - [ -0.0010935900000000, -0.0004871900000000, -0.0015446700000000 ] - [ 0.0001653200000000, -0.0010468300000000, -0.0043531100000000 ] - [ 0.0003990100000000, 0.0002530900000000, 0.0009804500000000 ] - [ 0.0003276800000000, 0.0001064800000000, 0.0016686700000000 ] - [ 0.0000658900000000, 0.0000046000000000, -0.0018459900000000 ] - [ 0.0027124600000000, -0.0013392400000000, -0.0024673300000000 ] - [ -0.0004919900000000, -0.0002154500000000, 0.0018920100000000 ] - [ -0.0003595900000000, 0.0004659000000000, 0.0014822300000000 ] - [ 0.0003989500000000, 0.0002166800000000, 0.0017015700000000 ] - [ 0.0002986400000000, -0.0004220000000000, 0.0011877500000000 ] - [ 0.0019703200000000, 0.0005138700000000, 0.0000536100000000 ] - [ -0.0006051100000000, 0.0007272500000000, -0.0000911200000000 ]- atom: 25 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ -0.0040102200000000, -0.0007081900000000, 0.0094333900000000 ] - [ 0.0002767000000000, 0.0000383500000000, 0.0000396400000000 ] - [ 0.0122984900000000, -0.0013527300000000, -0.0078168400000000 ] - [ -0.0008982400000000, -0.0000699400000000, 0.0005107200000000 ] - [ -0.0002537300000000, -0.0001988500000000, 0.0003207500000000 ] - [ -0.0009396000000000, 0.0004308600000000, -0.0013391100000000 ] - [ 0.0001568700000000, 0.0001194500000000, 0.0013974500000000 ] - [ -0.0054634800000000, 0.0014685200000000, -0.0037252900000000 ] - [ 0.0005996700000000, -0.0002413500000000, -0.0004203700000000 ] - [ -0.0002089200000000, -0.0003359400000000, -0.0003876800000000 ] - [ 0.0008451900000000, 0.0013397800000000, -0.0074004200000000 ] - [ -0.0090148500000000, 0.0040245600000000, 0.0084371200000000 ] - [ 0.0018200500000000, 0.0002647200000000, -0.0011722100000000 ] - [ -0.0000114500000000, 0.0001159600000000, -0.0001730400000000 ] - [ 0.0051533600000000, -0.0023603200000000, 0.0085799500000000 ] - [ 0.0005519800000000, -0.0000762600000000, -0.0003582600000000 ] - [ -0.0001059200000000, -0.0002305700000000, -0.0000885500000000 ] - [ 0.0019418100000000, -0.0001231400000000, 0.0001996900000000 ] - [ 0.0004401500000000, 0.0003377600000000, -0.0020891800000000 ] - [ 0.0142513500000000, -0.0002770100000000, 0.0019571800000000 ] - [ -0.0005489900000000, -0.0003592500000000, 0.0005725500000000 ] - [ 0.0001592800000000, -0.0002598600000000, 0.0003102200000000 ] - [ 0.0098657500000000, 0.0020167700000000, 0.0050917100000000 ] - [ 0.0032904700000000, 0.0007531300000000, -0.0005969700000000 ] - [ -0.6014529800000000, -0.0033088300000000, -0.0185863700000000 ] - [ -0.0048422500000000, -0.0021598000000000, -0.0027202600000000 ] - [ -0.0010683200000000, 0.0016772400000000, -0.0063023700000000 ] - [ 0.0007548500000000, 0.0000250900000000, -0.0005520000000000 ] - [ 0.0195399400000000, -0.0001684300000000, 0.0000283600000000 ] - [ 0.0055257200000000, 0.0015762500000000, 0.0011400000000000 ] - [ 0.0002715700000000, -0.0007200000000000, 0.0048446100000000 ] - [ 0.0000324800000000, 0.0002389900000000, 0.0005992800000000 ] - [ 0.0046506100000000, -0.0004118400000000, 0.0007117700000000 ] - [ -0.0058032800000000, -0.0007345400000000, 0.0044445400000000 ] - [ -0.0011632700000000, -0.0009061600000000, 0.0007503700000000 ] - [ 0.0001552600000000, -0.0005734400000000, -0.0004351900000000 ] - [ 0.0122150400000000, 0.0014320500000000, -0.0102402900000000 ] - [ 0.0044820400000000, -0.0019097900000000, -0.0017667900000000 ] - [ 0.0006410600000000, -0.0003846600000000, -0.0001571800000000 ] - [ 0.0004423200000000, -0.0007776400000000, -0.0002549700000000 ] - [ 0.0012953800000000, -0.0004987800000000, -0.0062771700000000 ] - [ 0.0008302400000000, 0.0006374200000000, -0.0000752400000000 ] - [ 0.0719130000000000, 0.0179498000000000, -0.0265567100000000 ] - [ 0.0012006500000000, 0.0010190000000000, 0.0006752200000000 ] - [ 0.0012054200000000, 0.0002724100000000, 0.0061325500000000 ] - [ -0.0005810000000000, -0.0004835600000000, 0.0003458100000000 ] - [ -0.0000730000000000, -0.0002440500000000, 0.0002136900000000 ] - [ 0.0023533200000000, -0.0006001800000000, 0.0010484400000000 ] - [ -0.0030418500000000, -0.0004988200000000, -0.0043873400000000 ] - [ 0.2554961400000000, -0.0653056600000000, 0.0823101900000000 ] - [ 0.0000632400000000, -0.0002356400000000, 0.0001030600000000 ] - [ -0.0012353500000000, 0.0001424900000000, 0.0026368000000000 ] - [ 0.0058290000000000, 0.0013060600000000, -0.0005960400000000 ] - [ 0.1134810500000000, -0.0629634800000000, -0.0723932600000000 ] - [ 0.1454171500000000, 0.1111003800000000, 0.0314026300000000 ] - [ 0.0019269200000000, -0.0003398200000000, 0.0004293000000000 ] - [ -0.0006997200000000, 0.0000887300000000, 0.0023387400000000 ] - [ -0.0000424400000000, 0.0001740900000000, 0.0002260300000000 ] - [ -0.0100720800000000, -0.0008495100000000, 0.0067644600000000 ] - [ -0.0008677200000000, 0.0002775000000000, 0.0001924000000000 ] - [ -0.0066981800000000, -0.0004160400000000, 0.0008062000000000 ] - [ -0.0007508700000000, -0.0000437800000000, -0.0004844000000000 ] - [ -0.0010403700000000, 0.0016020200000000, -0.0046451300000000 ] - [ -0.0000357900000000, -0.0006067100000000, -0.0006018500000000 ] - [ -0.0004477800000000, -0.0002062000000000, 0.0005467700000000 ] - [ -0.0018772500000000, 0.0005051700000000, -0.0018444500000000 ] - [ 0.0016884500000000, 0.0015629500000000, 0.0029605300000000 ] - [ -0.0135924100000000, 0.0021868400000000, -0.0013579700000000 ] - [ 0.0001948000000000, 0.0000366200000000, -0.0006509800000000 ] - [ 0.0007388400000000, -0.0005784700000000, -0.0017139100000000 ] - [ -0.0051016200000000, 0.0004268500000000, 0.0014881400000000 ] - [ -0.0098493800000000, 0.0032437300000000, 0.0006319900000000 ] - [ -0.0101047800000000, -0.0048722100000000, 0.0004979200000000 ] - [ -0.0024259500000000, 0.0003511900000000, -0.0001275600000000 ] - [ 0.0000314600000000, -0.0014351900000000, -0.0027862700000000 ] - [ 0.0002959900000000, 0.0000839000000000, -0.0000385500000000 ]- atom: 25 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ 0.0036978200000000, 0.0008884100000000, -0.0093710500000000 ] - [ -0.0000203700000000, 0.0001283200000000, -0.0000967700000000 ] - [ -0.0121697200000000, 0.0012254400000000, 0.0078315100000000 ] - [ 0.0006459200000000, -0.0000969000000000, -0.0004464900000000 ] - [ -0.0001016800000000, -0.0002342800000000, -0.0000359200000000 ] - [ 0.0013043500000000, -0.0008711300000000, 0.0010668400000000 ] - [ 0.0002076900000000, 0.0003126400000000, -0.0016818000000000 ] - [ 0.0051561700000000, -0.0010589900000000, 0.0040120600000000 ] - [ -0.0005547500000000, -0.0003744400000000, 0.0004576700000000 ] - [ 0.0001670500000000, -0.0002781300000000, 0.0003575500000000 ] - [ -0.0009409200000000, -0.0007164800000000, 0.0073335100000000 ] - [ 0.0090939600000000, -0.0034042200000000, -0.0084264400000000 ] - [ -0.0020750300000000, -0.0001014700000000, 0.0012418900000000 ] - [ 0.0002683000000000, 0.0000502400000000, 0.0001207500000000 ] - [ -0.0048965600000000, 0.0021399900000000, -0.0085877500000000 ] - [ -0.0008114100000000, -0.0000913500000000, 0.0004150900000000 ] - [ -0.0002506800000000, -0.0002016400000000, 0.0003759300000000 ] - [ -0.0015875800000000, -0.0003069900000000, -0.0004733000000000 ] - [ -0.0000932900000000, 0.0000947800000000, 0.0017985100000000 ] - [ -0.0144591700000000, 0.0007087800000000, -0.0016486900000000 ] - [ 0.0005904900000000, -0.0002560100000000, -0.0005400700000000 ] - [ -0.0002033100000000, -0.0003539200000000, -0.0003381600000000 ] - [ -0.0099424400000000, -0.0013963300000000, -0.0051782700000000 ] - [ -0.0032461600000000, -0.0001350500000000, 0.0006135900000000 ] - [ 0.6130306700000000, -0.0068658300000000, 0.0281374800000000 ] - [ 0.0040322000000000, 0.0018926500000000, 0.0025555100000000 ] - [ 0.0003153300000000, -0.0014088300000000, 0.0061338500000000 ] - [ 0.0000260900000000, 0.0002429000000000, 0.0007513000000000 ] - [ -0.0187371200000000, -0.0001384600000000, 0.0001439800000000 ] - [ -0.0062830900000000, -0.0018325200000000, -0.0013420900000000 ] - [ -0.0010898000000000, 0.0009522800000000, -0.0049989900000000 ] - [ 0.0007502500000000, 0.0000278400000000, -0.0003988600000000 ] - [ -0.0040659200000000, 0.0017209100000000, -0.0013684300000000 ] - [ 0.0052735600000000, 0.0020372200000000, -0.0037800300000000 ] - [ 0.0006061900000000, -0.0004107600000000, -0.0001005400000000 ] - [ 0.0003991200000000, -0.0007413000000000, -0.0002128000000000 ] - [ -0.0116435500000000, -0.0001112800000000, 0.0094676500000000 ] - [ -0.0050078600000000, 0.0032050500000000, 0.0024005200000000 ] - [ -0.0011969400000000, -0.0009314900000000, 0.0008086800000000 ] - [ 0.0001089800000000, -0.0005363500000000, -0.0003909000000000 ] - [ -0.0013511000000000, -0.0003983700000000, 0.0062695600000000 ] - [ -0.0008295600000000, 0.0002925400000000, 0.0000736800000000 ] - [ -0.0721197900000000, -0.0161568100000000, 0.0252307400000000 ] - [ -0.0005812200000000, 0.0001130700000000, -0.0003317300000000 ] - [ -0.0006247000000000, -0.0014129300000000, -0.0057903400000000 ] - [ -0.0000277300000000, -0.0006513400000000, -0.0007095400000000 ] - [ -0.0004608600000000, -0.0002172000000000, 0.0004817500000000 ] - [ -0.0018401000000000, 0.0001450100000000, -0.0017458800000000 ] - [ 0.0035571200000000, 0.0009561000000000, 0.0036850400000000 ] - [ -0.2703756000000000, 0.0717139000000000, -0.0887650900000000 ] - [ 0.0002276000000000, 0.0000486500000000, -0.0007366400000000 ] - [ 0.0009408600000000, -0.0003301900000000, -0.0020147900000000 ] - [ -0.0061153900000000, -0.0011154900000000, 0.0011932600000000 ] - [ -0.1125003700000000, 0.0609805700000000, 0.0691325200000000 ] - [ -0.1426989900000000, -0.1059281700000000, -0.0298113700000000 ] - [ -0.0021678700000000, 0.0000642000000000, -0.0005657200000000 ] - [ 0.0004453900000000, 0.0001791800000000, -0.0024758600000000 ] - [ 0.0002886100000000, 0.0001014900000000, -0.0001090100000000 ] - [ 0.0100684300000000, -0.0000679700000000, -0.0067132100000000 ] - [ 0.0008714000000000, 0.0006507900000000, -0.0001986800000000 ] - [ 0.0060824000000000, 0.0015476800000000, -0.0011680100000000 ] - [ 0.0013559000000000, 0.0011763100000000, 0.0008442200000000 ] - [ 0.0016702100000000, -0.0027111600000000, 0.0049569900000000 ] - [ -0.0005767500000000, -0.0005293700000000, 0.0002370500000000 ] - [ -0.0000835400000000, -0.0002544800000000, 0.0001463100000000 ] - [ 0.0024169900000000, -0.0009582000000000, 0.0011326100000000 ] - [ -0.0011304400000000, -0.0011013600000000, -0.0036645100000000 ] - [ 0.0130365000000000, -0.0017063800000000, 0.0020615100000000 ] - [ 0.0000985200000000, -0.0002235000000000, 0.0000166100000000 ] - [ -0.0010184300000000, 0.0003919800000000, 0.0023322800000000 ] - [ 0.0047927500000000, -0.0002402600000000, -0.0008391700000000 ] - [ 0.0101089300000000, -0.0030543800000000, -0.0012334500000000 ] - [ 0.0103727600000000, 0.0046351900000000, -0.0003697400000000 ] - [ 0.0021749500000000, -0.0006277100000000, 0.0000111000000000 ] - [ -0.0002510100000000, 0.0017220800000000, 0.0026765700000000 ] - [ -0.0000526600000000, 0.0001932400000000, 0.0001544000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018873900000000, -0.0063264000000000, 0.0093229200000000 ] - [ 0.0000494800000000, 0.0000949700000000, -0.0000543200000000 ] - [ -0.0000941900000000, -0.0025589900000000, 0.0034881100000000 ] - [ 0.0001605900000000, -0.0002300600000000, 0.0000004000000000 ] - [ -0.0002152200000000, -0.0002227600000000, 0.0001014700000000 ] - [ 0.0005216100000000, 0.0025638000000000, -0.0041818800000000 ] - [ 0.0002670000000000, 0.0003303200000000, -0.0004561900000000 ] - [ 0.0010441800000000, 0.0239308600000000, 0.0009967800000000 ] - [ 0.0003373600000000, -0.0002093500000000, 0.0000165300000000 ] - [ 0.0000130500000000, -0.0003319300000000, -0.0001340700000000 ] - [ 0.0024112000000000, 0.0118507000000000, -0.0069098000000000 ] - [ 0.0045320600000000, -0.0043967700000000, 0.0008003500000000 ] - [ 0.0010212700000000, 0.0006584800000000, 0.0005744600000000 ] - [ 0.0001967700000000, 0.0000937600000000, 0.0001534300000000 ] - [ -0.0057128000000000, 0.0167904800000000, -0.0025171300000000 ] - [ -0.0003930600000000, -0.0000942900000000, 0.0001489800000000 ] - [ -0.0001455000000000, -0.0002195500000000, 0.0002721100000000 ] - [ 0.0008756600000000, -0.0004335500000000, 0.0009938000000000 ] - [ -0.0001363000000000, 0.0000150900000000, 0.0008539900000000 ] - [ 0.0023120800000000, -0.0055246100000000, -0.0020790300000000 ] - [ -0.0003495600000000, -0.0003714900000000, 0.0003326700000000 ] - [ 0.0000001800000000, -0.0002822400000000, 0.0002186600000000 ] - [ -0.0020480000000000, -0.0007534500000000, -0.0019047100000000 ] - [ -0.0006952600000000, 0.0001239900000000, -0.0007925100000000 ] - [ -0.0029595900000000, -0.5816701600000000, 0.0096579100000000 ] - [ 0.0016441100000000, 0.0026446200000000, 0.0002596200000000 ] - [ 0.0011451500000000, -0.0041204400000000, 0.0015754800000000 ] - [ 0.0004983000000000, 0.0002909100000000, 0.0002962000000000 ] - [ 0.0003791500000000, 0.0015704700000000, -0.0015830300000000 ] - [ -0.0020929000000000, -0.0004827400000000, -0.0006940900000000 ] - [ -0.0012393100000000, 0.0016545200000000, 0.0011209600000000 ] - [ 0.0002839100000000, -0.0000057400000000, 0.0002561600000000 ] - [ 0.0004161200000000, 0.0015462200000000, -0.0014776600000000 ] - [ 0.0005083900000000, 0.0021948500000000, -0.0007228400000000 ] - [ -0.0007792400000000, -0.0007730200000000, 0.0004103400000000 ] - [ 0.0002858500000000, -0.0006398600000000, -0.0004215800000000 ] - [ -0.0182813100000000, -0.0119059700000000, 0.0082288900000000 ] - [ -0.0011264000000000, 0.0026336700000000, 0.0010667400000000 ] - [ -0.0001698700000000, -0.0006905300000000, 0.0002904100000000 ] - [ 0.0002610900000000, -0.0006555200000000, -0.0002063800000000 ] - [ -0.0023147200000000, -0.0014681800000000, 0.0011676100000000 ] - [ 0.0004108000000000, 0.0005217700000000, 0.0001861100000000 ] - [ 0.0183308500000000, 0.1303788700000000, -0.1057256500000000 ] - [ -0.0002229100000000, 0.0002042000000000, 0.0002061600000000 ] - [ 0.0012383800000000, -0.0011684000000000, -0.0033549300000000 ] - [ -0.0002433000000000, -0.0006194300000000, -0.0003883500000000 ] - [ -0.0001673300000000, -0.0002101900000000, 0.0003368500000000 ] - [ -0.0003953600000000, 0.0018319700000000, 0.0005975400000000 ] - [ 0.0010626000000000, 0.0004519500000000, 0.0010720200000000 ] - [ -0.0680483900000000, 0.0852499900000000, -0.0282020300000000 ] - [ 0.0001068500000000, -0.0001219100000000, -0.0003194400000000 ] - [ -0.0004518100000000, 0.0004470100000000, -0.0003958900000000 ] - [ -0.0016056600000000, -0.0010623900000000, 0.0026116300000000 ] - [ -0.0540287100000000, 0.1301706100000000, 0.0817734700000000 ] - [ 0.1101275300000000, 0.2078489600000000, 0.0420430700000000 ] - [ -0.0006743800000000, -0.0009099500000000, -0.0007385400000000 ] - [ -0.0017772100000000, 0.0013871400000000, 0.0003333200000000 ] - [ 0.0001358900000000, 0.0001107200000000, 0.0000255400000000 ] - [ 0.0126227000000000, 0.0089974400000000, -0.0041597700000000 ] - [ -0.0001414500000000, 0.0004803700000000, -0.0001547900000000 ] - [ -0.0017950300000000, -0.0005392300000000, -0.0000589100000000 ] - [ 0.0005816600000000, 0.0007779300000000, 0.0004430600000000 ] - [ 0.0019404300000000, 0.0017089900000000, -0.0012360500000000 ] - [ -0.0003455500000000, -0.0005980500000000, -0.0002126200000000 ] - [ -0.0003794400000000, -0.0002750300000000, 0.0002012300000000 ] - [ -0.0002784500000000, -0.0003795600000000, -0.0012141400000000 ] - [ 0.0000096800000000, -0.0011768600000000, -0.0014427200000000 ] - [ 0.0006939900000000, -0.0033965700000000, 0.0021121100000000 ] - [ 0.0002114200000000, -0.0000289000000000, -0.0005166200000000 ] - [ 0.0007131900000000, -0.0007600400000000, -0.0005437000000000 ] - [ 0.0013784100000000, -0.0002741600000000, 0.0003001500000000 ] - [ 0.0013481300000000, -0.0011610800000000, 0.0008732500000000 ] - [ -0.0001890800000000, 0.0002083700000000, -0.0008788000000000 ] - [ 0.0006690800000000, -0.0003540400000000, -0.0000308600000000 ] - [ 0.0005596300000000, -0.0025592600000000, -0.0019552300000000 ] - [ 0.0000789000000000, 0.0001986800000000, -0.0000562500000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0016449900000000, 0.0064591500000000, -0.0092351600000000 ] - [ 0.0002070900000000, 0.0000711900000000, -0.0000037900000000 ] - [ 0.0003477600000000, 0.0023759800000000, -0.0035325100000000 ] - [ -0.0004177700000000, 0.0000630800000000, 0.0000549300000000 ] - [ -0.0001403600000000, -0.0002098300000000, 0.0001779600000000 ] - [ -0.0001675500000000, -0.0029944600000000, 0.0039296000000000 ] - [ 0.0000869800000000, 0.0001016400000000, 0.0001687100000000 ] - [ -0.0016922700000000, -0.0235246500000000, -0.0006611600000000 ] - [ -0.0002951400000000, -0.0004061900000000, 0.0000147800000000 ] - [ -0.0000549100000000, -0.0002820400000000, 0.0001015700000000 ] - [ -0.0023481900000000, -0.0112156100000000, 0.0067648900000000 ] - [ -0.0044800900000000, 0.0050325400000000, -0.0007498300000000 ] - [ -0.0012809000000000, -0.0004894600000000, -0.0005166300000000 ] - [ 0.0000591500000000, 0.0000724900000000, -0.0002123200000000 ] - [ 0.0061455200000000, -0.0169755700000000, 0.0025622600000000 ] - [ 0.0001367700000000, -0.0000717300000000, -0.0000918000000000 ] - [ -0.0002104000000000, -0.0002129200000000, 0.0000063600000000 ] - [ -0.0005234600000000, 0.0000011900000000, -0.0012788500000000 ] - [ 0.0004923600000000, 0.0004162900000000, -0.0011319100000000 ] - [ -0.0026533100000000, 0.0059518600000000, 0.0023658900000000 ] - [ 0.0003919700000000, -0.0002449400000000, -0.0003023000000000 ] - [ -0.0000437500000000, -0.0003316600000000, -0.0002520500000000 ] - [ 0.0019871500000000, 0.0013711300000000, 0.0018669300000000 ] - [ 0.0007372000000000, 0.0004906500000000, 0.0008246600000000 ] - [ -0.0061392600000000, 0.5768600200000000, -0.0133503600000000 ] - [ -0.0024040600000000, -0.0028871200000000, -0.0004655800000000 ] - [ -0.0019181600000000, 0.0043416000000000, -0.0017351800000000 ] - [ 0.0002840200000000, -0.0000220700000000, -0.0001074600000000 ] - [ 0.0003858200000000, -0.0018457300000000, 0.0017956700000000 ] - [ 0.0013068100000000, 0.0002157100000000, 0.0005014800000000 ] - [ 0.0004496800000000, -0.0013778800000000, -0.0013149500000000 ] - [ 0.0004976500000000, 0.0002737100000000, -0.0000688700000000 ] - [ 0.0001149100000000, -0.0002418200000000, 0.0008332500000000 ] - [ -0.0010576400000000, -0.0008882600000000, 0.0013497300000000 ] - [ 0.0002256500000000, -0.0005419300000000, 0.0002363000000000 ] - [ 0.0002713100000000, -0.0006768300000000, -0.0002287600000000 ] - [ 0.0188226100000000, 0.0131557700000000, -0.0088785600000000 ] - [ 0.0005745400000000, -0.0013251300000000, -0.0004173500000000 ] - [ -0.0003885100000000, -0.0006266500000000, 0.0003592600000000 ] - [ 0.0002937100000000, -0.0006600200000000, -0.0004429500000000 ] - [ 0.0023411000000000, 0.0005372500000000, -0.0011385600000000 ] - [ -0.0004128800000000, 0.0004080700000000, -0.0001831400000000 ] - [ -0.0197956100000000, -0.1313323900000000, 0.1104850200000000 ] - [ 0.0008285200000000, 0.0009294000000000, 0.0001593000000000 ] - [ -0.0006083200000000, 0.0000599500000000, 0.0036656100000000 ] - [ -0.0003685100000000, -0.0005137900000000, 0.0000308800000000 ] - [ -0.0003640200000000, -0.0002497200000000, 0.0003636800000000 ] - [ 0.0009152600000000, -0.0022760800000000, -0.0012949900000000 ] - [ -0.0005291200000000, 0.0000109700000000, -0.0017714300000000 ] - [ 0.0669061000000000, -0.0853444000000000, 0.0286201100000000 ] - [ 0.0001818500000000, -0.0000649500000000, -0.0003077700000000 ] - [ 0.0001632000000000, -0.0006284900000000, 0.0010118600000000 ] - [ 0.0013011000000000, 0.0012470400000000, -0.0019556000000000 ] - [ 0.0573500300000000, -0.1322254100000000, -0.0865889700000000 ] - [ -0.1016360400000000, -0.1986324500000000, -0.0387877500000000 ] - [ 0.0004275500000000, 0.0006266500000000, 0.0006174100000000 ] - [ 0.0015297600000000, -0.0010969300000000, -0.0004512300000000 ] - [ 0.0001089400000000, 0.0001646600000000, 0.0000956000000000 ] - [ -0.0125835800000000, -0.0098594500000000, 0.0041372400000000 ] - [ 0.0001448500000000, 0.0004490300000000, 0.0001548300000000 ] - [ 0.0011965900000000, 0.0016793700000000, -0.0003038200000000 ] - [ 0.0000304800000000, 0.0003553000000000, -0.0000850300000000 ] - [ -0.0013185100000000, -0.0028496300000000, 0.0015980500000000 ] - [ -0.0002651800000000, -0.0005354200000000, -0.0001434300000000 ] - [ -0.0001511400000000, -0.0001853700000000, 0.0004980100000000 ] - [ 0.0008137700000000, -0.0000828600000000, 0.0005166900000000 ] - [ 0.0005175200000000, 0.0016272700000000, 0.0007379900000000 ] - [ -0.0012278500000000, 0.0038610900000000, -0.0014205600000000 ] - [ 0.0000794100000000, -0.0001582500000000, -0.0001103300000000 ] - [ -0.0010024300000000, 0.0005728000000000, 0.0011778500000000 ] - [ -0.0016648000000000, 0.0004581900000000, 0.0003278400000000 ] - [ -0.0010412000000000, 0.0013540700000000, -0.0015129500000000 ] - [ 0.0004389000000000, -0.0004934700000000, 0.0009977700000000 ] - [ -0.0009123200000000, 0.0000795000000000, -0.0000902100000000 ] - [ -0.0008071100000000, 0.0028298800000000, 0.0018353300000000 ] - [ 0.0001657700000000, 0.0000770700000000, 0.0001788100000000 ]- atom: 25 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ 0.0079380600000000, 0.0074098300000000, 0.0186469400000000 ] - [ 0.0001914100000000, -0.0000056200000000, 0.0024074000000000 ] - [ -0.0033196500000000, 0.0018683600000000, -0.0091783300000000 ] - [ 0.0004278400000000, -0.0002379300000000, 0.0031821400000000 ] - [ -0.0001402700000000, -0.0001141400000000, 0.0027931000000000 ] - [ -0.0016109300000000, -0.0025046300000000, 0.0082181200000000 ] - [ 0.0009138000000000, 0.0003442000000000, 0.0024640800000000 ] - [ -0.0053666700000000, -0.0022401400000000, -0.0164515300000000 ] - [ -0.0001971700000000, -0.0002700600000000, 0.0023980600000000 ] - [ -0.0001765200000000, -0.0003364700000000, 0.0029462900000000 ] - [ -0.0048002300000000, 0.0009317400000000, -0.0039828300000000 ] - [ 0.0050401800000000, 0.0023734500000000, 0.0189323000000000 ] - [ -0.0017919900000000, -0.0004608200000000, -0.0022304100000000 ] - [ 0.0003301600000000, -0.0000341100000000, 0.0028257900000000 ] - [ 0.0100358300000000, -0.0031095600000000, -0.0065261700000000 ] - [ -0.0003475600000000, -0.0002259500000000, 0.0022607400000000 ] - [ -0.0003128200000000, -0.0000620500000000, 0.0028697600000000 ] - [ 0.0012068400000000, 0.0002062300000000, -0.0005990700000000 ] - [ -0.0007887600000000, 0.0003454100000000, 0.0025308000000000 ] - [ 0.0042182100000000, -0.0014621300000000, -0.0070441400000000 ] - [ 0.0005018500000000, -0.0001577200000000, 0.0033082000000000 ] - [ 0.0002437700000000, -0.0003938200000000, 0.0026404500000000 ] - [ 0.0059894100000000, 0.0010582600000000, 0.0005987500000000 ] - [ -0.0004124400000000, -0.0000119200000000, -0.0005871600000000 ] - [ -0.1530982700000000, 0.0154408000000000, -0.5908136100000000 ] - [ -0.0039993300000000, -0.0009412200000000, 0.0089753600000000 ] - [ -0.0066692300000000, 0.0020955900000000, 0.0059968900000000 ] - [ -0.0002140600000000, -0.0000867400000000, 0.0076228500000000 ] - [ 0.0047476800000000, -0.0017691100000000, -0.0134777900000000 ] - [ 0.0020940700000000, 0.0008247600000000, 0.0057040800000000 ] - [ 0.0045197400000000, 0.0011201300000000, 0.0063665700000000 ] - [ 0.0007411700000000, 0.0000000300000000, 0.0077685300000000 ] - [ 0.0046626100000000, 0.0011679500000000, -0.0022675400000000 ] - [ -0.0003476400000000, 0.0002882400000000, 0.0025098700000000 ] - [ -0.0013220600000000, -0.0013375400000000, 0.0021192500000000 ] - [ -0.0013174100000000, 0.0001465500000000, 0.0015038100000000 ] - [ -0.0143718400000000, -0.0059605800000000, 0.0084842900000000 ] - [ -0.0015545600000000, 0.0023675000000000, 0.0011528400000000 ] - [ -0.0016937100000000, -0.0014125900000000, 0.0018204700000000 ] - [ -0.0008628600000000, 0.0000359300000000, 0.0011772400000000 ] - [ -0.0047711400000000, -0.0023723700000000, -0.0011646700000000 ] - [ 0.0012859100000000, 0.0003625500000000, -0.0036596100000000 ] - [ -0.0122243500000000, -0.1054415200000000, 0.2243135300000000 ] - [ 0.0013687500000000, -0.0006651000000000, -0.0054115800000000 ] - [ 0.0064451300000000, 0.0011085100000000, -0.0004664600000000 ] - [ 0.0002603500000000, -0.0016867900000000, -0.0049922800000000 ] - [ -0.0012512300000000, -0.0004651000000000, -0.0031071900000000 ] - [ 0.0030595600000000, -0.0019048400000000, -0.0048922100000000 ] - [ -0.0026862400000000, -0.0000364300000000, -0.0037914100000000 ] - [ 0.1386713400000000, -0.0423079900000000, 0.1218575300000000 ] - [ 0.0017989600000000, 0.0007491200000000, -0.0048063300000000 ] - [ 0.0022849600000000, -0.0012168100000000, -0.0033772800000000 ] - [ 0.0023049300000000, 0.0029854000000000, -0.0060387100000000 ] - [ -0.0402795200000000, 0.0680059400000000, 0.1486393400000000 ] - [ 0.0612938700000000, 0.0643816300000000, 0.0866520800000000 ] - [ 0.0000970800000000, 0.0002447000000000, -0.0043353500000000 ] - [ 0.0035836800000000, 0.0001497500000000, -0.0011014200000000 ] - [ 0.0000617100000000, 0.0005405900000000, -0.0029835600000000 ] - [ 0.0092752500000000, 0.0048383200000000, -0.0032061000000000 ] - [ 0.0012852000000000, 0.0004936300000000, -0.0028715700000000 ] - [ -0.0026145800000000, -0.0018596700000000, 0.0081751400000000 ] - [ -0.0000310500000000, -0.0005590200000000, -0.0039136100000000 ] - [ -0.0057393100000000, 0.0004165600000000, -0.0022401000000000 ] - [ -0.0002852400000000, -0.0017272600000000, -0.0050719600000000 ] - [ -0.0007294300000000, -0.0003161500000000, -0.0028581200000000 ] - [ -0.0025319400000000, 0.0004979800000000, -0.0028086300000000 ] - [ 0.0017704600000000, 0.0001873000000000, -0.0030130600000000 ] - [ 0.0000183600000000, -0.0014193000000000, 0.0065424000000000 ] - [ 0.0012194000000000, 0.0007229500000000, -0.0046653800000000 ] - [ -0.0005755600000000, -0.0005777300000000, -0.0035893500000000 ] - [ 0.0003705900000000, -0.0001753800000000, -0.0017832000000000 ] - [ -0.0056836200000000, 0.0028691900000000, 0.0056553200000000 ] - [ -0.0007672600000000, -0.0006813100000000, 0.0065200500000000 ] - [ -0.0007960500000000, 0.0002156300000000, -0.0024018500000000 ] - [ -0.0041730700000000, -0.0009319900000000, -0.0037196700000000 ] - [ -0.0004025700000000, 0.0006849100000000, -0.0031511500000000 ]- atom: 25 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0080823700000000, -0.0070977200000000, -0.0182423500000000 ] - [ 0.0000646500000000, 0.0001765200000000, -0.0024652500000000 ] - [ 0.0035694900000000, -0.0020440200000000, 0.0091161100000000 ] - [ -0.0006867400000000, 0.0000680300000000, -0.0031315900000000 ] - [ -0.0002058700000000, -0.0003218100000000, -0.0025275100000000 ] - [ 0.0019251300000000, 0.0020370600000000, -0.0084637200000000 ] - [ -0.0005776300000000, 0.0000913100000000, -0.0027254200000000 ] - [ 0.0050510800000000, 0.0026857300000000, 0.0167230300000000 ] - [ 0.0002509500000000, -0.0003423400000000, -0.0023683100000000 ] - [ 0.0001227700000000, -0.0002738500000000, -0.0029824100000000 ] - [ 0.0047925200000000, -0.0003124600000000, 0.0039619200000000 ] - [ -0.0050896900000000, -0.0018180900000000, -0.0192531000000000 ] - [ 0.0015491800000000, 0.0006316100000000, 0.0022691500000000 ] - [ -0.0000738200000000, 0.0002047700000000, -0.0028880700000000 ] - [ -0.0097361500000000, 0.0029132300000000, 0.0064235800000000 ] - [ 0.0000939000000000, 0.0000550800000000, -0.0021994400000000 ] - [ -0.0000317300000000, -0.0003736600000000, -0.0026062300000000 ] - [ -0.0008525200000000, -0.0006382300000000, 0.0003295900000000 ] - [ 0.0011414100000000, 0.0000907400000000, -0.0027886900000000 ] - [ -0.0045639000000000, 0.0018959600000000, 0.0072805400000000 ] - [ -0.0004522000000000, -0.0004536200000000, -0.0032691100000000 ] - [ -0.0002926900000000, -0.0002166100000000, -0.0026756300000000 ] - [ -0.0060912600000000, -0.0004501600000000, -0.0006111400000000 ] - [ 0.0004609000000000, 0.0006226600000000, 0.0006402700000000 ] - [ 0.1581260200000000, -0.0078922600000000, 0.5859862600000000 ] - [ 0.0032706200000000, 0.0006790500000000, -0.0091732400000000 ] - [ 0.0058459200000000, -0.0018213900000000, -0.0062357400000000 ] - [ 0.0009974400000000, 0.0003549900000000, -0.0074397300000000 ] - [ -0.0039736600000000, 0.0015244300000000, 0.0136485100000000 ] - [ -0.0029102700000000, -0.0011078000000000, -0.0058785200000000 ] - [ -0.0052862100000000, -0.0008719500000000, -0.0065319600000000 ] - [ 0.0000400500000000, 0.0002688900000000, -0.0075844900000000 ] - [ -0.0041342900000000, 0.0001392100000000, 0.0016497600000000 ] - [ -0.0002144600000000, 0.0010378400000000, -0.0018513000000000 ] - [ 0.0007645700000000, 0.0000202500000000, -0.0014676300000000 ] - [ 0.0018703900000000, -0.0014618700000000, -0.0021546400000000 ] - [ 0.0149683700000000, 0.0072391800000000, -0.0091002100000000 ] - [ 0.0009913500000000, -0.0010530000000000, -0.0004960400000000 ] - [ 0.0011444500000000, 0.0000982700000000, -0.0011746100000000 ] - [ 0.0014194100000000, -0.0013526400000000, -0.0018283700000000 ] - [ 0.0048024700000000, 0.0014661000000000, 0.0011208600000000 ] - [ -0.0012821000000000, 0.0005697700000000, 0.0036592800000000 ] - [ 0.0091903400000000, 0.0990415800000000, -0.2153447000000000 ] - [ -0.0007654100000000, 0.0017919100000000, 0.0057618200000000 ] - [ -0.0058222200000000, -0.0022540400000000, 0.0008595700000000 ] - [ -0.0008766500000000, 0.0005645500000000, 0.0046505600000000 ] - [ 0.0007074400000000, -0.0000006300000000, 0.0037987800000000 ] - [ -0.0024776200000000, 0.0014268700000000, 0.0041993500000000 ] - [ 0.0032593000000000, 0.0005032900000000, 0.0031085300000000 ] - [ -0.1448036900000000, 0.0448353900000000, -0.1221737300000000 ] - [ -0.0014980400000000, -0.0009285900000000, 0.0041654300000000 ] - [ -0.0025850100000000, 0.0010387300000000, 0.0040380700000000 ] - [ -0.0026290500000000, -0.0028417800000000, 0.0066965000000000 ] - [ 0.0436403400000000, -0.0712462300000000, -0.1520481400000000 ] - [ -0.0604241500000000, -0.0635922700000000, -0.0870264300000000 ] - [ -0.0003588900000000, -0.0005067100000000, 0.0042276700000000 ] - [ -0.0038366500000000, 0.0001174500000000, 0.0010081400000000 ] - [ 0.0001928600000000, -0.0002770900000000, 0.0031059900000000 ] - [ -0.0092484800000000, -0.0057395000000000, 0.0031530800000000 ] - [ -0.0012900900000000, 0.0004371300000000, 0.0028747200000000 ] - [ 0.0019939800000000, 0.0029731800000000, -0.0084927200000000 ] - [ 0.0006524400000000, 0.0016843800000000, 0.0042519100000000 ] - [ 0.0063148100000000, -0.0015214700000000, 0.0025746600000000 ] - [ -0.0003266100000000, 0.0006037000000000, 0.0047306400000000 ] - [ 0.0001837900000000, -0.0001494300000000, 0.0035512600000000 ] - [ 0.0030625000000000, -0.0009551300000000, 0.0021109000000000 ] - [ -0.0012533800000000, 0.0002754100000000, 0.0023018200000000 ] - [ -0.0005354400000000, 0.0018822400000000, -0.0058509700000000 ] - [ -0.0009192800000000, -0.0009013100000000, 0.0040230700000000 ] - [ 0.0002681500000000, 0.0004030900000000, 0.0042244800000000 ] - [ -0.0006530400000000, 0.0003612800000000, 0.0024032100000000 ] - [ 0.0059875300000000, -0.0026887600000000, -0.0063291700000000 ] - [ 0.0010041200000000, 0.0004086200000000, -0.0063942300000000 ] - [ 0.0005513000000000, -0.0004801300000000, 0.0022737400000000 ] - [ 0.0039119400000000, 0.0011881000000000, 0.0035962000000000 ] - [ 0.0006573600000000, -0.0004209800000000, 0.0032755600000000 ]- atom: 33 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ 0.0003199600000000, 0.0001959100000000, 0.0003329500000000 ] - [ 0.0000862400000000, 0.0001038400000000, -0.0002132600000000 ] - [ -0.0025680900000000, 0.0005337000000000, -0.0009464300000000 ] - [ -0.0003019300000000, -0.0000496200000000, -0.0009989300000000 ] - [ -0.0002651200000000, -0.0002103100000000, -0.0002503400000000 ] - [ 0.0000569800000000, -0.0002820500000000, -0.0000046900000000 ] - [ -0.0017651200000000, -0.0001803600000000, -0.0022768400000000 ] - [ -0.0006539900000000, 0.0005332400000000, 0.0064442200000000 ] - [ -0.0000649000000000, -0.0003224900000000, -0.0005361500000000 ] - [ -0.0000663400000000, -0.0002878100000000, -0.0004405400000000 ] - [ 0.0026496000000000, 0.0003110900000000, 0.0010283300000000 ] - [ 0.0019600300000000, 0.0014581500000000, -0.0001957800000000 ] - [ -0.0007414900000000, -0.0001888500000000, -0.0011678500000000 ] - [ 0.0001294300000000, 0.0001037900000000, -0.0007841200000000 ] - [ 0.0018081100000000, -0.0002242400000000, 0.0000513700000000 ] - [ 0.0001293600000000, -0.0000726500000000, 0.0001782700000000 ] - [ -0.0000758600000000, -0.0002628400000000, -0.0004362600000000 ] - [ 0.0003689400000000, 0.0000117300000000, -0.0013606700000000 ] - [ 0.0010463600000000, 0.0001823600000000, 0.0000563700000000 ] - [ 0.0023518200000000, 0.0009266000000000, -0.0002588600000000 ] - [ 0.0000750800000000, -0.0003152100000000, -0.0004420000000000 ] - [ -0.0000030100000000, -0.0003005000000000, -0.0005964100000000 ] - [ -0.0055924000000000, 0.0022382700000000, 0.0025576100000000 ] - [ 0.0034703500000000, -0.0000412000000000, 0.0037624000000000 ] - [ 0.0047311000000000, -0.0000027600000000, 0.0035636200000000 ] - [ 0.0043140100000000, 0.0007051400000000, -0.0024741400000000 ] - [ -0.0012600700000000, -0.0003654000000000, -0.0009371100000000 ] - [ 0.0005651400000000, 0.0001485400000000, -0.0010906000000000 ] - [ 0.0122599500000000, -0.0184374800000000, -0.0175193800000000 ] - [ -0.0058653300000000, -0.0009038600000000, 0.0011320300000000 ] - [ 0.0005295900000000, 0.0002428400000000, -0.0017393200000000 ] - [ 0.0002796900000000, 0.0001273100000000, -0.0014825100000000 ] - [ -0.1828989300000000, -0.1104222600000000, 0.0731968000000000 ] - [ 0.0186807500000000, 0.0120770700000000, -0.0084284100000000 ] - [ 0.0000294700000000, -0.0005040100000000, 0.0000280800000000 ] - [ 0.0004692300000000, -0.0007843000000000, -0.0005704500000000 ] - [ 0.0018696300000000, 0.0009945400000000, -0.0007237200000000 ] - [ -0.0001862800000000, 0.0009632800000000, 0.0012980400000000 ] - [ -0.0001183100000000, -0.0005492000000000, 0.0000267200000000 ] - [ 0.0005780700000000, -0.0008049000000000, -0.0006749500000000 ] - [ 0.1728786400000000, 0.1033048000000000, -0.0813321000000000 ] - [ -0.0002612500000000, 0.0004402100000000, 0.0005096400000000 ] - [ -0.0010556800000000, 0.0010505200000000, -0.0022173400000000 ] - [ -0.0006973300000000, 0.0008793400000000, 0.0017136100000000 ] - [ 0.0012468700000000, -0.0005672700000000, 0.0003449900000000 ] - [ -0.0005639500000000, -0.0003966300000000, 0.0005260000000000 ] - [ -0.0000093600000000, -0.0001476000000000, 0.0009557200000000 ] - [ 0.0006885300000000, -0.0002947300000000, -0.0000050100000000 ] - [ 0.0043492500000000, 0.0003323400000000, 0.0007620500000000 ] - [ -0.0014560700000000, 0.0018562300000000, -0.0034400000000000 ] - [ -0.0000733500000000, -0.0002192600000000, 0.0003827300000000 ] - [ -0.0000613900000000, 0.0000414200000000, 0.0008870200000000 ] - [ -0.0044696500000000, -0.0000763500000000, 0.0028883700000000 ] - [ -0.0025125000000000, -0.0004548000000000, -0.0014403400000000 ] - [ -0.0019971800000000, -0.0008283200000000, -0.0010754300000000 ] - [ -0.0021061600000000, -0.0001541400000000, 0.0016916100000000 ] - [ 0.0006269300000000, 0.0004733600000000, 0.0006786800000000 ] - [ 0.0000837000000000, 0.0001097100000000, 0.0004664800000000 ] - [ -0.0022043300000000, -0.0011460500000000, -0.0012177200000000 ] - [ -0.0002190700000000, 0.0004991200000000, 0.0006616100000000 ] - [ -0.0031271000000000, 0.0017677700000000, 0.0081385400000000 ] - [ 0.0015312800000000, 0.0005719400000000, 0.0002160200000000 ] - [ -0.0006346000000000, -0.0008327200000000, 0.0012649200000000 ] - [ -0.0001760800000000, -0.0002745300000000, 0.0009438800000000 ] - [ -0.0002622900000000, -0.0002414200000000, 0.0009448200000000 ] - [ 0.0000134200000000, -0.0000906000000000, 0.0005053000000000 ] - [ -0.0023208900000000, -0.0003726500000000, -0.0009867200000000 ] - [ -0.0059616300000000, 0.0037397600000000, 0.0008674000000000 ] - [ -0.0001319500000000, -0.0002577100000000, 0.0005920400000000 ] - [ -0.0006625300000000, 0.0000889100000000, 0.0012173900000000 ] - [ 0.0016176500000000, 0.0012033100000000, -0.0023294200000000 ] - [ -0.0115839900000000, -0.0006598900000000, 0.0165049400000000 ] - [ 0.0026514000000000, 0.0045541000000000, 0.0030585700000000 ] - [ 0.0010131600000000, -0.0003116000000000, -0.0008716100000000 ] - [ -0.0007404600000000, 0.0000538000000000, 0.0003217900000000 ] - [ 0.0002562100000000, 0.0000145700000000, 0.0007644500000000 ]- atom: 33 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ -0.0005827800000000, -0.0000318600000000, -0.0002761000000000 ] - [ 0.0001716900000000, 0.0000620100000000, 0.0001639700000000 ] - [ 0.0028645400000000, -0.0007122400000000, 0.0009076100000000 ] - [ 0.0000458800000000, -0.0001172100000000, 0.0010750200000000 ] - [ -0.0000875800000000, -0.0002248500000000, 0.0005444600000000 ] - [ 0.0002987100000000, -0.0001522900000000, -0.0002770900000000 ] - [ 0.0021361800000000, 0.0006171000000000, 0.0020629400000000 ] - [ 0.0003107700000000, -0.0000768000000000, -0.0061784300000000 ] - [ 0.0001089500000000, -0.0002932800000000, 0.0005812900000000 ] - [ 0.0000237700000000, -0.0003265100000000, 0.0004201200000000 ] - [ -0.0027327200000000, 0.0003075700000000, -0.0010892100000000 ] - [ -0.0019419500000000, -0.0008927800000000, 0.0002198700000000 ] - [ 0.0004942800000000, 0.0003596000000000, 0.0012463900000000 ] - [ 0.0001260400000000, 0.0000623400000000, 0.0007415800000000 ] - [ -0.0015753900000000, 0.0000622000000000, -0.0001102600000000 ] - [ -0.0003861400000000, -0.0000944500000000, -0.0001189000000000 ] - [ -0.0002805000000000, -0.0001712700000000, 0.0007313500000000 ] - [ -0.0000174300000000, -0.0004509500000000, 0.0010990900000000 ] - [ -0.0007037700000000, 0.0002540400000000, -0.0003434900000000 ] - [ -0.0027477500000000, -0.0005047300000000, 0.0005491200000000 ] - [ -0.0000326700000000, -0.0003004900000000, 0.0004859900000000 ] - [ -0.0000410800000000, -0.0003134500000000, 0.0005779700000000 ] - [ 0.0056372900000000, -0.0016992300000000, -0.0026563400000000 ] - [ -0.0034713200000000, 0.0006648500000000, -0.0038069100000000 ] - [ -0.0039508200000000, -0.0002884800000000, -0.0034270100000000 ] - [ -0.0051802600000000, -0.0009860800000000, 0.0023282100000000 ] - [ 0.0004909800000000, 0.0006393500000000, 0.0007727100000000 ] - [ 0.0002141000000000, 0.0001182100000000, 0.0013127300000000 ] - [ -0.0117099400000000, 0.0185465800000000, 0.0180262800000000 ] - [ 0.0051719500000000, 0.0006470500000000, -0.0013210200000000 ] - [ -0.0013254100000000, 0.0000255600000000, 0.0015827900000000 ] - [ 0.0005029300000000, 0.0001411100000000, 0.0017124800000000 ] - [ 0.1756535200000000, 0.1026356600000000, -0.0673394900000000 ] - [ -0.0189190300000000, -0.0103329100000000, 0.0086830500000000 ] - [ -0.0005904900000000, -0.0008148900000000, 0.0006278500000000 ] - [ 0.0000806700000000, -0.0005282600000000, -0.0000718200000000 ] - [ -0.0013328300000000, 0.0003194300000000, 0.0000748700000000 ] - [ -0.0003591700000000, 0.0003421000000000, -0.0006727800000000 ] - [ -0.0004420200000000, -0.0007695200000000, 0.0006296400000000 ] - [ -0.0000311500000000, -0.0005067500000000, 0.0000348100000000 ] - [ -0.1656225600000000, -0.0957738100000000, 0.0756200600000000 ] - [ 0.0002661400000000, 0.0004903100000000, -0.0005235300000000 ] - [ 0.0004414400000000, 0.0000820600000000, 0.0018790600000000 ] - [ 0.0013235700000000, 0.0002522500000000, -0.0013818200000000 ] - [ -0.0006491900000000, -0.0005651700000000, 0.0000024300000000 ] - [ -0.0000434900000000, -0.0007419300000000, -0.0009039800000000 ] - [ -0.0005271100000000, -0.0003138500000000, -0.0002717000000000 ] - [ -0.0001676600000000, -0.0001627800000000, -0.0007080700000000 ] - [ -0.0038683400000000, 0.0001047800000000, -0.0014836200000000 ] - [ 0.0009113300000000, -0.0013634000000000, 0.0041741600000000 ] - [ 0.0003678700000000, 0.0000349900000000, -0.0010289300000000 ] - [ -0.0002275900000000, -0.0002318000000000, -0.0002761000000000 ] - [ 0.0042797500000000, 0.0002084500000000, -0.0023133200000000 ] - [ 0.0028292900000000, 0.0006651800000000, 0.0008553500000000 ] - [ 0.0022590600000000, 0.0005637700000000, 0.0012143700000000 ] - [ 0.0018957300000000, -0.0001259500000000, -0.0018411700000000 ] - [ -0.0008818900000000, -0.0002009200000000, -0.0008155500000000 ] - [ 0.0001601700000000, 0.0001682800000000, -0.0003582700000000 ] - [ 0.0022284400000000, 0.0002286400000000, 0.0012496600000000 ] - [ 0.0002265500000000, 0.0004294100000000, -0.0006782500000000 ] - [ 0.0025764900000000, -0.0006681800000000, -0.0086467900000000 ] - [ -0.0009408100000000, 0.0005608100000000, 0.0001304300000000 ] - [ 0.0012588700000000, -0.0002971600000000, -0.0009254100000000 ] - [ -0.0004345900000000, -0.0008672700000000, -0.0013303500000000 ] - [ -0.0002689100000000, -0.0002182900000000, -0.0002602400000000 ] - [ 0.0005199500000000, -0.0003711500000000, -0.0012248500000000 ] - [ 0.0028911500000000, 0.0008418900000000, 0.0002989000000000 ] - [ 0.0055199000000000, -0.0033309100000000, -0.0001669400000000 ] - [ 0.0004289800000000, 0.0000737400000000, -0.0012418300000000 ] - [ 0.0003811700000000, -0.0002810000000000, -0.0006101000000000 ] - [ -0.0019546800000000, -0.0010193200000000, 0.0029935400000000 ] - [ 0.0121762200000000, 0.0009997600000000, -0.0176040200000000 ] - [ -0.0024538800000000, -0.0049140800000000, -0.0029698500000000 ] - [ -0.0012808700000000, 0.0000397300000000, 0.0007564300000000 ] - [ 0.0005036500000000, 0.0002228100000000, -0.0004531500000000 ] - [ -0.0000142100000000, 0.0002645700000000, -0.0006598300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000017100000000, 0.0001084200000000, 0.0000006400000000 ] - [ 0.0001460300000000, 0.0000800000000000, -0.0001552000000000 ] - [ -0.0005187400000000, 0.0006210600000000, -0.0008070300000000 ] - [ -0.0004640000000000, -0.0001648000000000, -0.0003209100000000 ] - [ -0.0002137600000000, -0.0002100200000000, -0.0000661100000000 ] - [ 0.0001621400000000, -0.0002287000000000, -0.0002239300000000 ] - [ -0.0003590800000000, -0.0002639500000000, -0.0017508600000000 ] - [ -0.0000099800000000, -0.0012537000000000, 0.0023870000000000 ] - [ -0.0000099100000000, -0.0003156400000000, -0.0002805700000000 ] - [ -0.0000331800000000, -0.0002978200000000, -0.0002723700000000 ] - [ 0.0012370000000000, 0.0002822800000000, 0.0008743300000000 ] - [ -0.0003608200000000, 0.0013186300000000, 0.0006131700000000 ] - [ -0.0003577600000000, -0.0001065200000000, -0.0003109300000000 ] - [ 0.0000876300000000, 0.0001169000000000, -0.0004311600000000 ] - [ 0.0006908100000000, -0.0001445700000000, -0.0000400400000000 ] - [ -0.0000115400000000, -0.0001080700000000, -0.0000853100000000 ] - [ -0.0001324600000000, -0.0002527100000000, -0.0002105800000000 ] - [ 0.0002413200000000, -0.0001006800000000, -0.0006880900000000 ] - [ 0.0005778500000000, 0.0001538200000000, -0.0001314500000000 ] - [ 0.0005862200000000, 0.0006255900000000, 0.0000487000000000 ] - [ 0.0000353700000000, -0.0003125000000000, -0.0002537200000000 ] - [ -0.0000261300000000, -0.0003006400000000, -0.0003289000000000 ] - [ -0.0008711600000000, 0.0094490900000000, 0.0008579900000000 ] - [ 0.0001890800000000, -0.0006494700000000, 0.0014641400000000 ] - [ -0.0006728700000000, 0.0007513600000000, 0.0008615700000000 ] - [ 0.0021699000000000, 0.0018597000000000, -0.0024476100000000 ] - [ -0.0006317900000000, 0.0000195500000000, -0.0007341000000000 ] - [ 0.0005161200000000, 0.0001359100000000, -0.0006418300000000 ] - [ 0.0012229400000000, -0.0126475900000000, -0.0068609400000000 ] - [ 0.0009955100000000, 0.0014104300000000, -0.0000397300000000 ] - [ -0.0001132900000000, 0.0001017200000000, -0.0009324200000000 ] - [ 0.0003131900000000, 0.0001523600000000, -0.0007061600000000 ] - [ -0.1097512900000000, -0.1446497200000000, 0.0522078200000000 ] - [ -0.0116213800000000, -0.0163698900000000, 0.0056991200000000 ] - [ -0.0001213000000000, -0.0005760900000000, 0.0001570300000000 ] - [ 0.0004059300000000, -0.0007341000000000, -0.0004768300000000 ] - [ 0.0006104900000000, 0.0005901000000000, -0.0002059600000000 ] - [ -0.0005935900000000, 0.0009899400000000, 0.0009667800000000 ] - [ -0.0001668000000000, -0.0005892700000000, 0.0001537800000000 ] - [ 0.0004265100000000, -0.0007368600000000, -0.0005100500000000 ] - [ 0.1339049200000000, 0.1462879500000000, -0.0682188100000000 ] - [ -0.0001489800000000, 0.0004594300000000, 0.0003046200000000 ] - [ -0.0001340900000000, 0.0002205600000000, -0.0003150400000000 ] - [ -0.0002097700000000, 0.0005043600000000, 0.0014985300000000 ] - [ 0.0005780800000000, -0.0005492900000000, 0.0004919200000000 ] - [ -0.0004602900000000, -0.0004598100000000, 0.0002805400000000 ] - [ -0.0001338200000000, -0.0001895500000000, 0.0006786800000000 ] - [ 0.0004099000000000, -0.0002590600000000, -0.0000966600000000 ] - [ 0.0002426500000000, -0.0005640200000000, -0.0018847100000000 ] - [ 0.0014274200000000, -0.0005337700000000, 0.0003979400000000 ] - [ -0.0000068900000000, -0.0001733100000000, 0.0001131000000000 ] - [ -0.0001867000000000, -0.0000241000000000, 0.0006964100000000 ] - [ -0.0056670500000000, 0.0028857300000000, 0.0040558500000000 ] - [ -0.0000956300000000, -0.0007234800000000, -0.0012716800000000 ] - [ -0.0000097000000000, -0.0002315100000000, -0.0002851600000000 ] - [ -0.0006464400000000, -0.0006017600000000, 0.0006636000000000 ] - [ 0.0001078600000000, 0.0002084300000000, 0.0002891000000000 ] - [ 0.0000747000000000, 0.0001167000000000, 0.0003181900000000 ] - [ -0.0005649100000000, -0.0007384700000000, -0.0009224400000000 ] - [ -0.0001234300000000, 0.0004729200000000, 0.0003614500000000 ] - [ -0.0013774100000000, 0.0013413600000000, 0.0038889500000000 ] - [ 0.0001479600000000, 0.0000969300000000, 0.0000847300000000 ] - [ 0.0000526900000000, -0.0006969500000000, 0.0006977000000000 ] - [ -0.0002196800000000, -0.0003887600000000, 0.0003615700000000 ] - [ -0.0002553700000000, -0.0002378500000000, 0.0007076000000000 ] - [ 0.0002270800000000, -0.0001671300000000, 0.0000726300000000 ] - [ -0.0009372600000000, -0.0002842200000000, -0.0005856100000000 ] - [ -0.0033730600000000, 0.0033051200000000, 0.0008197900000000 ] - [ 0.0000172400000000, -0.0001802800000000, 0.0001604900000000 ] - [ -0.0003622600000000, 0.0000043200000000, 0.0007839800000000 ] - [ 0.0007003100000000, -0.0011639700000000, 0.0005883700000000 ] - [ -0.0086256800000000, 0.0118664700000000, 0.0084471300000000 ] - [ 0.0024631000000000, 0.0027499000000000, 0.0000320000000000 ] - [ -0.0003054900000000, -0.0003297300000000, -0.0002305000000000 ] - [ -0.0002998200000000, 0.0001518100000000, 0.0002150000000000 ] - [ 0.0002183200000000, 0.0000714500000000, 0.0004214800000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002569600000000, 0.0000566100000000, 0.0000559600000000 ] - [ 0.0001105600000000, 0.0000864600000000, 0.0000996000000000 ] - [ 0.0007839200000000, -0.0007846800000000, 0.0007590900000000 ] - [ 0.0002092000000000, -0.0000032100000000, 0.0003835600000000 ] - [ -0.0001396200000000, -0.0002246300000000, 0.0003515100000000 ] - [ 0.0001923900000000, -0.0002054300000000, -0.0000596600000000 ] - [ 0.0007208500000000, 0.0006978000000000, 0.0015037100000000 ] - [ -0.0003497900000000, 0.0016747300000000, -0.0021523000000000 ] - [ 0.0000528600000000, -0.0003007100000000, 0.0003155600000000 ] - [ -0.0000099000000000, -0.0003164600000000, 0.0002435900000000 ] - [ -0.0012952800000000, 0.0003359900000000, -0.0009127900000000 ] - [ 0.0004072400000000, -0.0007312100000000, -0.0005878500000000 ] - [ 0.0001035900000000, 0.0002721000000000, 0.0003749500000000 ] - [ 0.0001683800000000, 0.0000494900000000, 0.0003791900000000 ] - [ -0.0004419700000000, -0.0000201600000000, -0.0000178800000000 ] - [ -0.0002456200000000, -0.0000595800000000, 0.0001432400000000 ] - [ -0.0002215900000000, -0.0001814900000000, 0.0004958500000000 ] - [ 0.0001122000000000, -0.0003341700000000, 0.0004099400000000 ] - [ -0.0002285900000000, 0.0002798600000000, -0.0001513200000000 ] - [ -0.0009485100000000, -0.0001902100000000, 0.0002335700000000 ] - [ 0.0000073400000000, -0.0003036000000000, 0.0002886300000000 ] - [ -0.0000173100000000, -0.0003134800000000, 0.0003009800000000 ] - [ 0.0008114800000000, -0.0088139800000000, -0.0008949700000000 ] - [ -0.0001327800000000, 0.0012642600000000, -0.0014432200000000 ] - [ 0.0014714700000000, -0.0010373800000000, -0.0006911200000000 ] - [ -0.0029783000000000, -0.0020997200000000, 0.0022560800000000 ] - [ -0.0001458000000000, 0.0002511800000000, 0.0005476000000000 ] - [ 0.0002643400000000, 0.0001319700000000, 0.0008416800000000 ] - [ -0.0004169300000000, 0.0124140800000000, 0.0070690200000000 ] - [ -0.0017754300000000, -0.0016730800000000, -0.0001680000000000 ] - [ -0.0006723600000000, 0.0001657500000000, 0.0007488900000000 ] - [ 0.0004697000000000, 0.0001157100000000, 0.0009084700000000 ] - [ 0.1039316900000000, 0.1441051100000000, -0.0495228100000000 ] - [ 0.0108612200000000, 0.0175730200000000, -0.0049488200000000 ] - [ -0.0004353400000000, -0.0007406200000000, 0.0004935900000000 ] - [ 0.0001486100000000, -0.0005813000000000, -0.0001705500000000 ] - [ -0.0000622600000000, 0.0007242500000000, -0.0004419400000000 ] - [ 0.0000360200000000, 0.0003265200000000, -0.0003209200000000 ] - [ -0.0003903200000000, -0.0007275900000000, 0.0004971800000000 ] - [ 0.0001265400000000, -0.0005780000000000, -0.0001363600000000 ] - [ -0.1274163600000000, -0.1450122000000000, 0.0648999500000000 ] - [ 0.0001495000000000, 0.0004700800000000, -0.0003083300000000 ] - [ -0.0004802500000000, 0.0009193200000000, -0.0000389600000000 ] - [ 0.0008238900000000, 0.0006267200000000, -0.0011395400000000 ] - [ 0.0000279600000000, -0.0005874000000000, -0.0001310700000000 ] - [ -0.0001484500000000, -0.0006772600000000, -0.0006467800000000 ] - [ -0.0003972900000000, -0.0002702000000000, 0.0000179800000000 ] - [ 0.0001148600000000, -0.0001991800000000, -0.0006086200000000 ] - [ 0.0002764000000000, 0.0010174600000000, 0.0012016200000000 ] - [ -0.0019829200000000, 0.0009825400000000, 0.0003138600000000 ] - [ 0.0002959900000000, -0.0000145200000000, -0.0007428700000000 ] - [ -0.0001020500000000, -0.0001648000000000, -0.0000748300000000 ] - [ 0.0053398400000000, -0.0026826000000000, -0.0034036500000000 ] - [ 0.0003959000000000, 0.0009270300000000, 0.0006666300000000 ] - [ 0.0002521000000000, -0.0000455000000000, 0.0004120100000000 ] - [ 0.0004248600000000, 0.0003162200000000, -0.0008020800000000 ] - [ -0.0003534900000000, 0.0000685900000000, -0.0004145300000000 ] - [ 0.0001687400000000, 0.0001618400000000, -0.0002005800000000 ] - [ 0.0005723500000000, -0.0001892600000000, 0.0009274700000000 ] - [ 0.0001264600000000, 0.0004550800000000, -0.0003661800000000 ] - [ 0.0007760800000000, -0.0001988000000000, -0.0042649200000000 ] - [ 0.0004594800000000, 0.0010436800000000, 0.0002783800000000 ] - [ 0.0005613300000000, -0.0004390000000000, -0.0003405300000000 ] - [ -0.0003906500000000, -0.0007503900000000, -0.0007301600000000 ] - [ -0.0002723500000000, -0.0002209900000000, -0.0000109100000000 ] - [ 0.0003023900000000, -0.0002917600000000, -0.0007794400000000 ] - [ 0.0014760100000000, 0.0007412500000000, -0.0001129600000000 ] - [ 0.0028849500000000, -0.0028699300000000, -0.0001205000000000 ] - [ 0.0002731100000000, -0.0000073600000000, -0.0007914400000000 ] - [ 0.0000753000000000, -0.0001940600000000, -0.0001641600000000 ] - [ -0.0009884100000000, 0.0013520800000000, 0.0000574700000000 ] - [ 0.0090019900000000, -0.0119239800000000, -0.0092011900000000 ] - [ -0.0022136000000000, -0.0030272600000000, 0.0000706300000000 ] - [ 0.0000598500000000, 0.0000457200000000, 0.0001103900000000 ] - [ 0.0000581800000000, 0.0001268000000000, -0.0003384400000000 ] - [ 0.0000233600000000, 0.0002078100000000, -0.0003046700000000 ]- atom: 33 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ -0.0001413400000000, 0.0000721200000000, 0.0002039800000000 ] - [ 0.0002517000000000, 0.0000461200000000, 0.0005247300000000 ] - [ 0.0005345100000000, -0.0005038600000000, 0.0009759800000000 ] - [ -0.0005154100000000, -0.0000223800000000, 0.0005611400000000 ] - [ -0.0001878900000000, -0.0001881600000000, 0.0007111500000000 ] - [ 0.0002800500000000, -0.0001933400000000, 0.0001933900000000 ] - [ -0.0008129700000000, -0.0004933300000000, 0.0035811600000000 ] - [ 0.0044211900000000, 0.0015206300000000, 0.0043221400000000 ] - [ 0.0000302300000000, -0.0002945600000000, 0.0005277900000000 ] - [ 0.0000244700000000, -0.0003197600000000, 0.0004834700000000 ] - [ -0.0008431800000000, 0.0004136700000000, -0.0010432500000000 ] - [ -0.0006228500000000, -0.0001646800000000, -0.0002994900000000 ] - [ -0.0001045500000000, 0.0001182400000000, 0.0008082000000000 ] - [ 0.0000458000000000, 0.0000711100000000, 0.0003175700000000 ] - [ -0.0002417800000000, -0.0000222500000000, 0.0000013300000000 ] - [ 0.0002432400000000, -0.0001247800000000, 0.0003586400000000 ] - [ -0.0001866200000000, -0.0002048000000000, 0.0005280000000000 ] - [ 0.0000624700000000, -0.0002609400000000, 0.0004496100000000 ] - [ 0.0003026200000000, 0.0002568300000000, -0.0002494200000000 ] - [ -0.0011354300000000, -0.0000097400000000, 0.0001186200000000 ] - [ 0.0000422800000000, -0.0002943300000000, 0.0004883100000000 ] - [ -0.0000397200000000, -0.0003197900000000, 0.0004685000000000 ] - [ 0.0006389600000000, -0.0005328900000000, -0.0038298000000000 ] - [ 0.0023631100000000, 0.0007455500000000, -0.0017406900000000 ] - [ 0.0023973400000000, -0.0012238000000000, -0.0013136700000000 ] - [ -0.0013664300000000, -0.0006684700000000, 0.0006676400000000 ] - [ -0.0001871900000000, 0.0001044300000000, 0.0014101800000000 ] - [ 0.0004845700000000, 0.0000228300000000, 0.0013134100000000 ] - [ -0.0065920700000000, 0.0040145300000000, 0.0071102500000000 ] - [ 0.0023509300000000, 0.0006973300000000, 0.0014292800000000 ] - [ -0.0006625500000000, 0.0001251700000000, 0.0011353900000000 ] - [ 0.0002460900000000, 0.0002252600000000, 0.0015894800000000 ] - [ 0.0289768200000000, 0.0265569600000000, -0.0515491200000000 ] - [ -0.0043480000000000, -0.0019743200000000, 0.0045831700000000 ] - [ -0.0005011100000000, -0.0007860900000000, 0.0006016500000000 ] - [ 0.0000765400000000, -0.0005376100000000, -0.0000435100000000 ] - [ 0.0002506600000000, 0.0008480900000000, -0.0006047200000000 ] - [ 0.0007074400000000, 0.0001020900000000, -0.0008358400000000 ] - [ -0.0005371700000000, -0.0007998700000000, 0.0006299200000000 ] - [ -0.0000018500000000, -0.0005094100000000, -0.0000223700000000 ] - [ -0.0369911500000000, -0.0268253700000000, 0.0362856200000000 ] - [ 0.0001978200000000, 0.0004702700000000, -0.0005577300000000 ] - [ -0.0009116100000000, 0.0004934500000000, 0.0000105100000000 ] - [ 0.0005464800000000, 0.0005858000000000, -0.0003134200000000 ] - [ 0.0000858000000000, -0.0002709200000000, -0.0008946400000000 ] - [ -0.0003874200000000, -0.0007480300000000, -0.0008943500000000 ] - [ -0.0003735400000000, -0.0002675800000000, -0.0002818100000000 ] - [ -0.0000403500000000, -0.0001278900000000, -0.0009521000000000 ] - [ -0.0006792600000000, -0.0021933100000000, -0.0018588300000000 ] - [ -0.0021065500000000, 0.0019999800000000, 0.0013282700000000 ] - [ 0.0003169000000000, 0.0000492900000000, -0.0010416400000000 ] - [ 0.0000682900000000, -0.0002382100000000, -0.0005282900000000 ] - [ 0.0010454000000000, 0.0000626800000000, -0.0005783700000000 ] - [ 0.0002610300000000, 0.0011617900000000, 0.0015134300000000 ] - [ -0.0000693300000000, 0.0001503600000000, 0.0004910600000000 ] - [ 0.0000625700000000, -0.0002077500000000, -0.0001293300000000 ] - [ -0.0003116900000000, 0.0000152000000000, -0.0007407800000000 ] - [ -0.0000346100000000, 0.0002606400000000, -0.0004931200000000 ] - [ -0.0001203500000000, -0.0000693600000000, 0.0014672400000000 ] - [ 0.0002894900000000, 0.0004599300000000, -0.0005845300000000 ] - [ 0.0001493500000000, 0.0007019400000000, -0.0015800200000000 ] - [ -0.0002771700000000, 0.0001878100000000, -0.0009899400000000 ] - [ 0.0006237800000000, -0.0003836300000000, -0.0005933900000000 ] - [ -0.0001114300000000, -0.0008156200000000, -0.0012422900000000 ] - [ -0.0004100200000000, -0.0002575900000000, -0.0001938100000000 ] - [ 0.0003048700000000, -0.0002398400000000, -0.0009318100000000 ] - [ 0.0006596900000000, 0.0004275100000000, -0.0000189300000000 ] - [ 0.0026688800000000, -0.0016320100000000, 0.0007110700000000 ] - [ 0.0004542100000000, 0.0000462900000000, -0.0011514000000000 ] - [ 0.0001314400000000, -0.0002303900000000, -0.0004251300000000 ] - [ -0.0021118300000000, 0.0009079300000000, 0.0009662200000000 ] - [ 0.0109077400000000, 0.0025384500000000, 0.0026355600000000 ] - [ 0.0014357400000000, -0.0016595500000000, -0.0013880100000000 ] - [ -0.0011232300000000, -0.0001291800000000, -0.0006493000000000 ] - [ -0.0000324100000000, 0.0001193600000000, -0.0004753100000000 ] - [ 0.0001795500000000, 0.0001657700000000, -0.0004829300000000 ]- atom: 33 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0001150500000000, 0.0000934500000000, -0.0001472400000000 ] - [ 0.0000034400000000, 0.0001207800000000, -0.0005844400000000 ] - [ -0.0002791300000000, 0.0003335100000000, -0.0010310600000000 ] - [ 0.0002659500000000, -0.0001454800000000, -0.0005003500000000 ] - [ -0.0001675700000000, -0.0002453900000000, -0.0004287100000000 ] - [ 0.0000764200000000, -0.0002396300000000, -0.0004784900000000 ] - [ 0.0011886500000000, 0.0009342600000000, -0.0039194700000000 ] - [ -0.0047043400000000, -0.0010702000000000, -0.0039554800000000 ] - [ 0.0000128600000000, -0.0003215300000000, -0.0004954800000000 ] - [ -0.0000687400000000, -0.0002940300000000, -0.0005151900000000 ] - [ 0.0007931100000000, 0.0002026800000000, 0.0010054800000000 ] - [ 0.0006664300000000, 0.0007782500000000, 0.0003298300000000 ] - [ -0.0001536100000000, 0.0000469600000000, -0.0007497000000000 ] - [ 0.0002120000000000, 0.0000953400000000, -0.0003718100000000 ] - [ 0.0004984300000000, -0.0001433300000000, -0.0000597100000000 ] - [ -0.0005052700000000, -0.0000419200000000, -0.0003023200000000 ] - [ -0.0001688200000000, -0.0002284600000000, -0.0002427600000000 ] - [ 0.0002931400000000, -0.0001717700000000, -0.0007341000000000 ] - [ 0.0000454300000000, 0.0001771800000000, -0.0000323100000000 ] - [ 0.0007787100000000, 0.0004439600000000, 0.0001672000000000 ] - [ 0.0000017500000000, -0.0003214000000000, -0.0004560700000000 ] - [ -0.0000042000000000, -0.0002939800000000, -0.0004999600000000 ] - [ -0.0006635200000000, 0.0011374800000000, 0.0037943100000000 ] - [ -0.0023368700000000, -0.0001292400000000, 0.0017786100000000 ] - [ -0.0016174300000000, 0.0009599000000000, 0.0014953600000000 ] - [ 0.0005606300000000, 0.0003932200000000, -0.0008373300000000 ] - [ -0.0005949100000000, 0.0001615500000000, -0.0015995700000000 ] - [ 0.0002940800000000, 0.0002459100000000, -0.0011191700000000 ] - [ 0.0073183900000000, -0.0042740600000000, -0.0068986100000000 ] - [ -0.0031395600000000, -0.0009680700000000, -0.0016278600000000 ] - [ -0.0001189200000000, 0.0001427500000000, -0.0013289900000000 ] - [ 0.0005390600000000, 0.0000406300000000, -0.0013978800000000 ] - [ -0.0275549100000000, -0.0242579700000000, 0.0489384100000000 ] - [ 0.0038869200000000, 0.0033227700000000, -0.0038493900000000 ] - [ -0.0000528500000000, -0.0005291700000000, 0.0000466800000000 ] - [ 0.0004783100000000, -0.0007779300000000, -0.0006050900000000 ] - [ 0.0003015200000000, 0.0004664000000000, -0.0000441100000000 ] - [ -0.0012679600000000, 0.0012143100000000, 0.0014882800000000 ] - [ -0.0000186900000000, -0.0005159200000000, 0.0000191900000000 ] - [ 0.0005560800000000, -0.0008057700000000, -0.0006257700000000 ] - [ 0.0358557600000000, 0.0248387100000000, -0.0345569500000000 ] - [ -0.0001989200000000, 0.0004594000000000, 0.0005569700000000 ] - [ 0.0002993800000000, 0.0006362400000000, -0.0003639600000000 ] - [ 0.0000684700000000, 0.0005488700000000, 0.0006602600000000 ] - [ 0.0005243700000000, -0.0008631300000000, 0.0012522300000000 ] - [ -0.0002201100000000, -0.0003874200000000, 0.0005316200000000 ] - [ -0.0001583600000000, -0.0001917800000000, 0.0009819800000000 ] - [ 0.0005676900000000, -0.0003300900000000, 0.0002488600000000 ] - [ 0.0011980100000000, 0.0026777900000000, 0.0011540800000000 ] - [ 0.0015810500000000, -0.0015452200000000, -0.0006024300000000 ] - [ -0.0000271700000000, -0.0002373600000000, 0.0004141700000000 ] - [ -0.0003570500000000, 0.0000504200000000, 0.0011529800000000 ] - [ -0.0013016600000000, 0.0001055900000000, 0.0011707900000000 ] - [ 0.0000284200000000, -0.0009728200000000, -0.0021290100000000 ] - [ 0.0003129000000000, -0.0004265900000000, -0.0003658500000000 ] - [ -0.0003001600000000, -0.0000696800000000, -0.0000099800000000 ] - [ 0.0000694700000000, 0.0002635100000000, 0.0006191000000000 ] - [ 0.0002804200000000, 0.0000161800000000, 0.0006134400000000 ] - [ 0.0001288300000000, -0.0008598100000000, -0.0014678900000000 ] - [ -0.0002875300000000, 0.0004686800000000, 0.0005831100000000 ] - [ -0.0007599900000000, 0.0004379500000000, 0.0012470000000000 ] - [ 0.0008891200000000, 0.0009460200000000, 0.0013534800000000 ] - [ -0.0000135500000000, -0.0007529900000000, 0.0009560100000000 ] - [ -0.0005017600000000, -0.0003192300000000, 0.0008836700000000 ] - [ -0.0001175300000000, -0.0002010600000000, 0.0008924000000000 ] - [ 0.0002250900000000, -0.0002186400000000, 0.0002301400000000 ] - [ -0.0001173800000000, 0.0000358500000000, -0.0006836400000000 ] - [ -0.0031955300000000, 0.0020879600000000, -0.0000118500000000 ] - [ -0.0001655000000000, -0.0002346800000000, 0.0005253000000000 ] - [ -0.0004224300000000, 0.0000422100000000, 0.0010513900000000 ] - [ 0.0018313300000000, -0.0007273700000000, -0.0003461000000000 ] - [ -0.0105054400000000, -0.0023158500000000, -0.0031763400000000 ] - [ -0.0011818600000000, 0.0013738200000000, 0.0015206100000000 ] - [ 0.0008837800000000, -0.0001427900000000, 0.0005322300000000 ] - [ -0.0002124900000000, 0.0001581300000000, 0.0003545100000000 ] - [ 0.0000614000000000, 0.0001131100000000, 0.0006027100000000 ]- atom: 41 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ -0.0004927600000000, -0.0000115200000000, -0.0003514000000000 ] - [ -0.0002354000000000, 0.0001775500000000, -0.0004061200000000 ] - [ 0.0023702900000000, -0.0003168200000000, 0.0013348500000000 ] - [ 0.0021099800000000, 0.0001467700000000, 0.0013883000000000 ] - [ -0.0000000100000000, -0.0002906500000000, 0.0000328100000000 ] - [ 0.0003542400000000, -0.0001427200000000, -0.0002507100000000 ] - [ 0.0041013900000000, 0.0004362000000000, -0.0016773400000000 ] - [ 0.0037597200000000, -0.0000063300000000, -0.0014099700000000 ] - [ 0.0000716500000000, -0.0002990900000000, 0.0006331500000000 ] - [ -0.0000412000000000, -0.0003208100000000, 0.0003935100000000 ] - [ -0.0042502100000000, 0.0004893800000000, -0.0022945900000000 ] - [ 0.0043707400000000, 0.0017422900000000, -0.0012653400000000 ] - [ 0.0003610400000000, 0.0002713000000000, 0.0013894900000000 ] - [ 0.0006156500000000, -0.0001035000000000, 0.0013304300000000 ] - [ -0.0015746000000000, 0.0000831200000000, -0.0004540900000000 ] - [ -0.0018247200000000, -0.0002485600000000, -0.0003916400000000 ] - [ -0.0004024000000000, -0.0000245700000000, 0.0012899600000000 ] - [ -0.0000479000000000, -0.0004095000000000, 0.0010097300000000 ] - [ -0.0025519500000000, 0.0007175000000000, 0.0000623400000000 ] - [ -0.0029149500000000, -0.0002873700000000, 0.0003459400000000 ] - [ 0.0000027600000000, -0.0002937000000000, 0.0004254600000000 ] - [ 0.0000272900000000, -0.0003153600000000, 0.0006010400000000 ] - [ 0.0042545800000000, -0.0010491700000000, -0.0012727200000000 ] - [ -0.0041745800000000, 0.0001367800000000, -0.0022691700000000 ] - [ 0.0017397700000000, -0.0024679100000000, -0.0051457600000000 ] - [ -0.0104856800000000, -0.0126476000000000, 0.0116983100000000 ] - [ 0.0004328800000000, 0.0005478600000000, 0.0010064700000000 ] - [ -0.0004871100000000, 0.0002786100000000, 0.0016029600000000 ] - [ -0.0097278400000000, 0.0125002700000000, 0.0119512100000000 ] - [ 0.0008962300000000, 0.0021731000000000, -0.0053108100000000 ] - [ -0.0012713400000000, -0.0000104900000000, 0.0014101500000000 ] - [ 0.0012128700000000, -0.0002802000000000, 0.0011981400000000 ] - [ 0.1661048200000000, 0.1265035700000000, -0.0738009700000000 ] - [ 0.1723657200000000, -0.1339726000000000, -0.0790382500000000 ] - [ -0.0005388500000000, -0.0008050000000000, 0.0005848800000000 ] - [ 0.0000157700000000, -0.0005104500000000, -0.0000638700000000 ] - [ -0.0019561200000000, 0.0000803400000000, 0.0000789200000000 ] - [ -0.0024996700000000, 0.0012307300000000, 0.0007187100000000 ] - [ -0.0004975600000000, -0.0007801700000000, 0.0006678800000000 ] - [ 0.0000566500000000, -0.0005350100000000, 0.0000194200000000 ] - [ -0.3989453200000000, 0.0083364000000000, 0.1911821100000000 ] - [ 0.0002832200000000, 0.0004652200000000, -0.0004731700000000 ] - [ -0.0007479800000000, 0.0003512100000000, 0.0019610700000000 ] - [ 0.0027806600000000, 0.0010127400000000, -0.0062914200000000 ] - [ -0.0006163700000000, -0.0004657200000000, -0.0002855200000000 ] - [ 0.0006695100000000, -0.0008006500000000, -0.0011626400000000 ] - [ -0.0007400700000000, -0.0003301900000000, -0.0000516600000000 ] - [ -0.0002108000000000, -0.0001295900000000, -0.0007513200000000 ] - [ -0.0025253500000000, 0.0013225100000000, 0.0022147600000000 ] - [ -0.0030996500000000, -0.0008849300000000, 0.0028985600000000 ] - [ 0.0006044400000000, 0.0000648300000000, -0.0011508100000000 ] - [ -0.0001451300000000, -0.0002492200000000, -0.0003919700000000 ] - [ 0.0270050200000000, -0.0087006500000000, -0.0224228500000000 ] - [ 0.0034165100000000, 0.0033320400000000, 0.0035006500000000 ] - [ 0.0010086100000000, 0.0006544200000000, 0.0017868200000000 ] - [ 0.0007327300000000, 0.0019820300000000, -0.0039939500000000 ] - [ -0.0008210000000000, -0.0002081400000000, -0.0008958600000000 ] - [ 0.0006932800000000, 0.0000271200000000, -0.0002397200000000 ] - [ 0.0044382700000000, -0.0004603700000000, 0.0006526100000000 ] - [ 0.0002016600000000, 0.0004643200000000, -0.0007179700000000 ] - [ 0.0021753400000000, 0.0001075500000000, -0.0066643300000000 ] - [ -0.0001255400000000, 0.0007844800000000, 0.0023090400000000 ] - [ 0.0012827900000000, -0.0003334500000000, -0.0008029900000000 ] - [ -0.0012247200000000, -0.0006687700000000, -0.0006439500000000 ] - [ 0.0000092800000000, -0.0001073800000000, -0.0004697200000000 ] - [ 0.0005416100000000, -0.0003531400000000, -0.0011697400000000 ] - [ 0.0060924500000000, 0.0029911000000000, -0.0003124800000000 ] - [ 0.0055800300000000, -0.0025511400000000, 0.0003876300000000 ] - [ 0.0001470700000000, 0.0000629700000000, -0.0010208500000000 ] - [ 0.0003141700000000, -0.0002513900000000, -0.0005218900000000 ] - [ 0.0030881400000000, -0.0030964400000000, 0.0040903500000000 ] - [ 0.0272815900000000, 0.0087137600000000, -0.0229919600000000 ] - [ 0.0009616900000000, -0.0022751100000000, -0.0038480100000000 ] - [ 0.0007702000000000, -0.0009256700000000, 0.0016537000000000 ] - [ 0.0004493800000000, 0.0002489000000000, -0.0003596300000000 ] - [ -0.0005749200000000, 0.0004841000000000, -0.0007741700000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002436400000000, 0.0000534500000000, -0.0001217100000000 ] - [ 0.0002436400000000, 0.0000534500000000, 0.0001217100000000 ] - [ 0.0006602100000000, -0.0006455000000000, -0.0000352100000000 ] - [ -0.0006602100000000, -0.0006455000000000, 0.0000352100000000 ] - [ -0.0001790600000000, -0.0001956300000000, 0.0002728600000000 ] - [ 0.0001790600000000, -0.0001956300000000, -0.0002728600000000 ] - [ 0.0002220000000000, 0.0020180800000000, 0.0007191400000000 ] - [ -0.0002220000000000, 0.0020180800000000, -0.0007191400000000 ] - [ 0.0000488600000000, -0.0003046900000000, 0.0000052900000000 ] - [ 0.0000037400000000, -0.0003113800000000, -0.0000227800000000 ] - [ -0.0003968500000000, 0.0008107200000000, 0.0005746000000000 ] - [ 0.0003930100000000, 0.0005310100000000, -0.0000193100000000 ] - [ 0.0000413700000000, 0.0002245700000000, 0.0000404100000000 ] - [ -0.0000413700000000, 0.0002245700000000, -0.0000404100000000 ] - [ -0.0002888200000000, 0.0000062200000000, -0.0001284600000000 ] - [ 0.0002888200000000, 0.0000062200000000, 0.0001284600000000 ] - [ -0.0001468500000000, -0.0002943600000000, -0.0000515300000000 ] - [ 0.0001468500000000, -0.0002943600000000, 0.0000515300000000 ] - [ 0.0006806100000000, -0.0001344000000000, -0.0002405000000000 ] - [ -0.0006806100000000, -0.0001344000000000, 0.0002405000000000 ] - [ -0.0000037400000000, -0.0003113800000000, 0.0000227800000000 ] - [ -0.0000488600000000, -0.0003046900000000, -0.0000052900000000 ] - [ -0.0003930100000000, 0.0005310100000000, 0.0000193100000000 ] - [ 0.0003968500000000, 0.0008107200000000, -0.0005746000000000 ] - [ 0.0003255200000000, -0.0011358700000000, -0.0018775600000000 ] - [ 0.0000560200000000, 0.0093843300000000, -0.0056832200000000 ] - [ -0.0002150000000000, 0.0001912200000000, -0.0002417300000000 ] - [ 0.0005813200000000, 0.0001491600000000, 0.0000195500000000 ] - [ -0.0000560200000000, 0.0093843300000000, 0.0056832200000000 ] - [ -0.0003255200000000, -0.0011358700000000, 0.0018775600000000 ] - [ -0.0005813200000000, 0.0001491600000000, -0.0000195500000000 ] - [ 0.0002150000000000, 0.0001912200000000, 0.0002417300000000 ] - [ 0.0969740700000000, 0.1451059000000000, -0.0483803500000000 ] - [ -0.0969740700000000, 0.1451059000000000, 0.0483803500000000 ] - [ -0.0003039900000000, -0.0006639000000000, 0.0003363200000000 ] - [ 0.0003039900000000, -0.0006639000000000, -0.0003363200000000 ] - [ -0.0004193000000000, 0.0003809300000000, 0.0002464700000000 ] - [ 0.0004193000000000, 0.0003809300000000, -0.0002464700000000 ] - [ -0.0002432200000000, -0.0006494600000000, 0.0003120400000000 ] - [ 0.0002432200000000, -0.0006494600000000, -0.0003120400000000 ] - [ 0.0000000000000000, -0.3114125500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004756000000000, 0.0000000000000000 ] - [ -0.0005331200000000, 0.0007980200000000, 0.0000802400000000 ] - [ -0.0001835500000000, -0.0002707400000000, 0.0027482100000000 ] - [ 0.0001058400000000, -0.0006364800000000, 0.0003485100000000 ] - [ -0.0004505400000000, -0.0005588900000000, -0.0001396000000000 ] - [ -0.0002204000000000, -0.0002197800000000, 0.0002895200000000 ] - [ 0.0002204000000000, -0.0002197800000000, -0.0002895200000000 ] - [ 0.0004175600000000, 0.0061675300000000, -0.0008533800000000 ] - [ -0.0004175600000000, 0.0061675300000000, 0.0008533800000000 ] - [ 0.0000713400000000, -0.0001111400000000, -0.0002743400000000 ] - [ -0.0002273400000000, -0.0000778100000000, 0.0003818000000000 ] - [ -0.0155521100000000, -0.0020356600000000, 0.0117416200000000 ] - [ 0.0019834300000000, 0.0012704100000000, 0.0009605100000000 ] - [ 0.0008247500000000, 0.0004315100000000, 0.0004154900000000 ] - [ 0.0023024000000000, -0.0023689100000000, -0.0007509900000000 ] - [ -0.0002596600000000, 0.0001394100000000, -0.0000471600000000 ] - [ -0.0000269800000000, 0.0001629400000000, 0.0000494800000000 ] - [ 0.0000000000000000, 0.0001307900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004498300000000, 0.0000000000000000 ] - [ 0.0001835500000000, -0.0002707400000000, -0.0027482100000000 ] - [ 0.0005331200000000, 0.0007980200000000, -0.0000802400000000 ] - [ 0.0004505400000000, -0.0005588900000000, 0.0001396000000000 ] - [ -0.0001058400000000, -0.0006364800000000, -0.0003485100000000 ] - [ -0.0003345500000000, -0.0002855600000000, 0.0004149000000000 ] - [ 0.0003345500000000, -0.0002855600000000, -0.0004149000000000 ] - [ -0.0011689900000000, -0.0017470900000000, 0.0001428700000000 ] - [ 0.0011689900000000, -0.0017470900000000, -0.0001428700000000 ] - [ 0.0002273400000000, -0.0000778100000000, -0.0003818000000000 ] - [ -0.0000713400000000, -0.0001111400000000, 0.0002743400000000 ] - [ -0.0019834300000000, 0.0012704100000000, -0.0009605100000000 ] - [ 0.0155521100000000, -0.0020356600000000, -0.0117416200000000 ] - [ -0.0023024000000000, -0.0023689100000000, 0.0007509900000000 ] - [ -0.0008247500000000, 0.0004315100000000, -0.0004154900000000 ] - [ 0.0000269800000000, 0.0001629400000000, -0.0000494800000000 ] - [ 0.0002596600000000, 0.0001394100000000, 0.0000471600000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000162100000000, 0.0001116400000000, 0.0001747900000000 ] - [ 0.0000162100000000, 0.0001116400000000, -0.0001747900000000 ] - [ -0.0003873400000000, 0.0004720600000000, -0.0000243600000000 ] - [ 0.0003873400000000, 0.0004720600000000, 0.0000243600000000 ] - [ -0.0001763600000000, -0.0002365500000000, 0.0000136000000000 ] - [ 0.0001763600000000, -0.0002365500000000, -0.0000136000000000 ] - [ 0.0001320200000000, -0.0015773300000000, -0.0009786000000000 ] - [ -0.0001320200000000, -0.0015773300000000, 0.0009786000000000 ] - [ -0.0000054100000000, -0.0003101300000000, 0.0000260700000000 ] - [ -0.0000459200000000, -0.0003036100000000, -0.0000088900000000 ] - [ 0.0003460300000000, -0.0001897500000000, -0.0005937500000000 ] - [ -0.0002023000000000, 0.0002957300000000, -0.0000106600000000 ] - [ -0.0002939400000000, -0.0000562100000000, 0.0000187700000000 ] - [ 0.0002939400000000, -0.0000562100000000, -0.0000187700000000 ] - [ 0.0005358500000000, -0.0001709300000000, 0.0000702900000000 ] - [ -0.0005358500000000, -0.0001709300000000, -0.0000702900000000 ] - [ -0.0002075700000000, -0.0001391900000000, 0.0003298900000000 ] - [ 0.0002075700000000, -0.0001391900000000, -0.0003298900000000 ] - [ -0.0003139100000000, 0.0005608300000000, -0.0000442000000000 ] - [ 0.0003139100000000, 0.0005608300000000, 0.0000442000000000 ] - [ 0.0000459200000000, -0.0003036100000000, 0.0000088900000000 ] - [ 0.0000054100000000, -0.0003101300000000, -0.0000260700000000 ] - [ 0.0002023000000000, 0.0002957300000000, 0.0000106600000000 ] - [ -0.0003460300000000, -0.0001897500000000, 0.0005937500000000 ] - [ 0.0003978900000000, 0.0008700300000000, 0.0020385400000000 ] - [ -0.0008029900000000, -0.0094737500000000, 0.0053818100000000 ] - [ -0.0005617700000000, 0.0000789800000000, 0.0000446600000000 ] - [ 0.0002056400000000, 0.0001188000000000, 0.0001715700000000 ] - [ 0.0008029900000000, -0.0094737500000000, -0.0053818100000000 ] - [ -0.0003978900000000, 0.0008700300000000, -0.0020385400000000 ] - [ -0.0002056400000000, 0.0001188000000000, -0.0001715700000000 ] - [ 0.0005617700000000, 0.0000789800000000, -0.0000446600000000 ] - [ -0.1027182600000000, -0.1461853000000000, 0.0509804100000000 ] - [ 0.1027182600000000, -0.1461853000000000, -0.0509804100000000 ] - [ -0.0002525300000000, -0.0006524200000000, 0.0003129000000000 ] - [ 0.0002525300000000, -0.0006524200000000, -0.0003129000000000 ] - [ 0.0009629900000000, 0.0009300100000000, -0.0008854200000000 ] - [ -0.0009629900000000, 0.0009300100000000, 0.0008854200000000 ] - [ -0.0003117000000000, -0.0006663600000000, 0.0003364800000000 ] - [ 0.0003117000000000, -0.0006663600000000, -0.0003364800000000 ] - [ 0.0000000000000000, 0.3145206200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004549200000000, 0.0000000000000000 ] - [ -0.0000670100000000, 0.0003311000000000, -0.0004233800000000 ] - [ 0.0007823800000000, 0.0013914700000000, -0.0023364000000000 ] - [ 0.0004983300000000, -0.0005022200000000, 0.0000202400000000 ] - [ -0.0001635000000000, -0.0005789300000000, -0.0002240900000000 ] - [ -0.0003036100000000, -0.0002379600000000, 0.0004117600000000 ] - [ 0.0003036100000000, -0.0002379600000000, -0.0004117600000000 ] - [ 0.0000648200000000, -0.0057107000000000, 0.0000727200000000 ] - [ -0.0000648200000000, -0.0057107000000000, -0.0000727200000000 ] - [ 0.0002131300000000, -0.0000792400000000, -0.0003470900000000 ] - [ -0.0000615200000000, -0.0001114700000000, 0.0002425400000000 ] - [ 0.0150828600000000, 0.0022850300000000, -0.0109728000000000 ] - [ -0.0016598800000000, -0.0010781800000000, -0.0015743000000000 ] - [ -0.0005612800000000, -0.0007015900000000, -0.0002873000000000 ] - [ -0.0025080500000000, 0.0020512900000000, 0.0006176700000000 ] - [ 0.0000153700000000, 0.0001411000000000, -0.0000734400000000 ] - [ 0.0002647800000000, 0.0001184100000000, 0.0000702600000000 ] - [ 0.0000000000000000, -0.0010492900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004787300000000, 0.0000000000000000 ] - [ -0.0007823800000000, 0.0013914700000000, 0.0023364000000000 ] - [ 0.0000670100000000, 0.0003311000000000, 0.0004233800000000 ] - [ 0.0001635000000000, -0.0005789300000000, 0.0002240900000000 ] - [ -0.0004983300000000, -0.0005022200000000, -0.0000202400000000 ] - [ -0.0001930400000000, -0.0001729700000000, 0.0002891800000000 ] - [ 0.0001930400000000, -0.0001729700000000, -0.0002891800000000 ] - [ 0.0016717400000000, 0.0021758100000000, -0.0008409900000000 ] - [ -0.0016717400000000, 0.0021758100000000, 0.0008409900000000 ] - [ 0.0000615200000000, -0.0001114700000000, -0.0002425400000000 ] - [ -0.0002131300000000, -0.0000792400000000, 0.0003470900000000 ] - [ 0.0016598800000000, -0.0010781800000000, 0.0015743000000000 ] - [ -0.0150828600000000, 0.0022850300000000, 0.0109728000000000 ] - [ 0.0025080500000000, 0.0020512900000000, -0.0006176700000000 ] - [ 0.0005612800000000, -0.0007015900000000, 0.0002873000000000 ] - [ -0.0002647800000000, 0.0001184100000000, -0.0000702600000000 ] - [ -0.0000153700000000, 0.0001411000000000, 0.0000734400000000 ]- atom: 41 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ -0.0003799100000000, 0.0000141500000000, -0.0009272800000000 ] - [ -0.0001212700000000, 0.0001525400000000, -0.0009844900000000 ] - [ 0.0006819800000000, -0.0000437200000000, -0.0012036800000000 ] - [ 0.0004154000000000, -0.0001240300000000, -0.0011458100000000 ] - [ -0.0002540300000000, -0.0002426500000000, -0.0010266900000000 ] - [ 0.0000951700000000, -0.0001936100000000, -0.0013047200000000 ] - [ 0.0002477500000000, 0.0002225400000000, -0.0017027300000000 ] - [ -0.0000403800000000, 0.0001622900000000, -0.0011475000000000 ] - [ 0.0000489200000000, -0.0003388900000000, -0.0010466600000000 ] - [ -0.0001123400000000, -0.0002779800000000, -0.0011006600000000 ] - [ -0.0010858100000000, 0.0006866900000000, 0.0028339800000000 ] - [ 0.0006339900000000, 0.0000083300000000, 0.0049773500000000 ] - [ 0.0000684600000000, 0.0000675000000000, -0.0010028300000000 ] - [ 0.0003213600000000, 0.0001004600000000, -0.0010623800000000 ] - [ -0.0003639000000000, -0.0001345800000000, -0.0004818200000000 ] - [ -0.0006139900000000, -0.0000327800000000, -0.0004250700000000 ] - [ -0.0000755500000000, -0.0002525300000000, -0.0007696600000000 ] - [ 0.0002734300000000, -0.0001839700000000, -0.0010408100000000 ] - [ 0.0004434900000000, 0.0001095000000000, 0.0001912100000000 ] - [ 0.0000903000000000, 0.0003242400000000, 0.0004696500000000 ] - [ -0.0000676500000000, -0.0003366200000000, -0.0010674900000000 ] - [ 0.0000036800000000, -0.0002758600000000, -0.0010784400000000 ] - [ 0.0005868500000000, 0.0006121000000000, 0.0049504700000000 ] - [ -0.0010375800000000, -0.0000721800000000, 0.0028573400000000 ] - [ -0.0054327500000000, 0.0004704900000000, -0.0008015800000000 ] - [ 0.0039210100000000, 0.0011115500000000, -0.0021570300000000 ] - [ -0.0002501300000000, 0.0004088800000000, -0.0034934800000000 ] - [ 0.0004053600000000, 0.0003172200000000, -0.0024853600000000 ] - [ 0.0046886500000000, -0.0012779600000000, -0.0019011700000000 ] - [ -0.0061807900000000, -0.0007272600000000, -0.0010071000000000 ] - [ -0.0003794800000000, -0.0000494000000000, -0.0026733000000000 ] - [ 0.0005286000000000, -0.0001365900000000, -0.0032974600000000 ] - [ -0.0379034800000000, -0.0339521400000000, 0.0347519300000000 ] - [ -0.0389466100000000, 0.0366847700000000, 0.0370273000000000 ] - [ 0.0001709300000000, -0.0003928400000000, -0.0002907400000000 ] - [ 0.0007263900000000, -0.0009230600000000, -0.0009402300000000 ] - [ -0.0014404000000000, -0.0003730600000000, 0.0015145200000000 ] - [ -0.0019911200000000, 0.0016865900000000, 0.0021603700000000 ] - [ 0.0003303700000000, -0.0003313700000000, -0.0003334500000000 ] - [ 0.0008843900000000, -0.0009841000000000, -0.0009820400000000 ] - [ 0.0966080800000000, -0.0018131700000000, -0.0819648600000000 ] - [ -0.0004052700000000, 0.0004654200000000, 0.0012440700000000 ] - [ 0.0011722400000000, 0.0007706200000000, 0.0012560100000000 ] - [ -0.0003598400000000, 0.0007871500000000, 0.0013510900000000 ] - [ 0.0000419400000000, -0.0012930900000000, 0.0027152400000000 ] - [ -0.0003565800000000, -0.0001914300000000, 0.0013473600000000 ] - [ 0.0001194800000000, -0.0000856900000000, 0.0017626600000000 ] - [ 0.0006565800000000, -0.0003769900000000, 0.0010658700000000 ] - [ 0.0034142400000000, 0.0027434200000000, 0.0008876800000000 ] - [ 0.0028959100000000, -0.0023251700000000, 0.0015966300000000 ] - [ -0.0002821600000000, -0.0003942200000000, 0.0012536100000000 ] - [ -0.0007927500000000, 0.0002142400000000, 0.0022073200000000 ] - [ -0.0119364800000000, 0.0040871500000000, 0.0013001700000000 ] - [ 0.0037553600000000, 0.0008791600000000, -0.0027646000000000 ] - [ 0.0019397600000000, -0.0001353700000000, 0.0003539100000000 ] - [ -0.0032398900000000, -0.0000019900000000, 0.0010143200000000 ] - [ -0.0001600500000000, 0.0002205600000000, 0.0012073900000000 ] - [ 0.0003444400000000, -0.0000657600000000, 0.0011515100000000 ] - [ 0.0016594500000000, -0.0004631800000000, -0.0032063000000000 ] - [ -0.0006609600000000, 0.0004643800000000, 0.0012498900000000 ] - [ -0.0009643400000000, 0.0003348200000000, 0.0009711200000000 ] - [ 0.0017733600000000, 0.0003637300000000, 0.0016017600000000 ] - [ 0.0002576800000000, -0.0009383800000000, 0.0016968900000000 ] - [ -0.0005658000000000, 0.0001592300000000, 0.0023556600000000 ] - [ -0.0000873500000000, -0.0001929900000000, 0.0015179400000000 ] - [ 0.0004504700000000, -0.0002693400000000, 0.0008181000000000 ] - [ -0.0016524100000000, -0.0006150700000000, -0.0015808700000000 ] - [ -0.0021788200000000, 0.0010620100000000, -0.0008887500000000 ] - [ -0.0004951700000000, -0.0003982800000000, 0.0015736300000000 ] - [ -0.0005764400000000, 0.0002093100000000, 0.0018833700000000 ] - [ 0.0034533400000000, -0.0007040700000000, -0.0021148600000000 ] - [ -0.0115621500000000, -0.0039401200000000, 0.0005502700000000 ] - [ -0.0030223100000000, -0.0002863800000000, 0.0011443400000000 ] - [ 0.0016787100000000, -0.0001391600000000, 0.0002315700000000 ] - [ 0.0000969300000000, 0.0003366900000000, 0.0010269800000000 ] - [ 0.0000915200000000, 0.0000493200000000, 0.0013314500000000 ]- atom: 43 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ 0.0049658500000000, 0.0023139200000000, -0.0000536000000000 ] - [ 0.0001476200000000, 0.0000935800000000, 0.0000606000000000 ] - [ -0.0051265300000000, 0.0023421000000000, -0.0002713900000000 ] - [ 0.0000565300000000, -0.0000968600000000, 0.0000189800000000 ] - [ -0.0000759100000000, -0.0002169000000000, 0.0001584900000000 ] - [ 0.0036629100000000, 0.0000061200000000, -0.0003625200000000 ] - [ 0.0002291600000000, 0.0002366200000000, -0.0004344300000000 ] - [ 0.0053569500000000, 0.0024782200000000, 0.0009572700000000 ] - [ -0.0006421200000000, -0.0004221700000000, 0.0005749500000000 ] - [ 0.0001882100000000, -0.0002691700000000, 0.0004629800000000 ] - [ -0.0002099300000000, 0.0008538100000000, 0.0017135500000000 ] - [ 0.0019654800000000, -0.0004384800000000, -0.0006270800000000 ] - [ -0.0027191500000000, -0.0002804200000000, 0.0007200000000000 ] - [ 0.0001158500000000, 0.0000695700000000, 0.0000698300000000 ] - [ 0.0037837900000000, -0.0019070500000000, -0.0011941600000000 ] - [ -0.0002892000000000, -0.0000943500000000, 0.0002017400000000 ] - [ -0.0002798100000000, -0.0002077400000000, 0.0003105100000000 ] - [ -0.0013979500000000, -0.0003275100000000, -0.0003657500000000 ] - [ 0.0000474900000000, 0.0001808800000000, 0.0003689800000000 ] - [ -0.0033347300000000, -0.0000943300000000, 0.0007565600000000 ] - [ 0.0006910200000000, -0.0002693300000000, -0.0004293100000000 ] - [ -0.0002524300000000, -0.0003520900000000, -0.0003109600000000 ] - [ -0.0016277400000000, -0.0000077000000000, -0.0012823500000000 ] - [ -0.0007451400000000, 0.0002385700000000, 0.0001176200000000 ] - [ 0.0721568400000000, 0.0178881300000000, -0.0255602000000000 ] - [ 0.0004976000000000, 0.0003916200000000, 0.0007442100000000 ] - [ 0.0005196100000000, 0.0010239600000000, 0.0059755500000000 ] - [ 0.0001132100000000, 0.0000732800000000, 0.0007011100000000 ] - [ -0.0059809200000000, -0.0016211800000000, -0.0007126100000000 ] - [ -0.0014493700000000, -0.0004126800000000, -0.0002364500000000 ] - [ -0.0017380300000000, 0.0017598600000000, -0.0060001200000000 ] - [ 0.0006604300000000, 0.0001749000000000, 0.0000109400000000 ] - [ -0.0004863900000000, 0.0008295300000000, -0.0007662000000000 ] - [ 0.0009650300000000, 0.0008144100000000, -0.0005720200000000 ] - [ 0.0006781100000000, -0.0003794700000000, -0.0001319000000000 ] - [ 0.0004161100000000, -0.0007485900000000, -0.0001654300000000 ] - [ -0.0025030500000000, -0.0003818100000000, 0.0007713400000000 ] - [ -0.0012765600000000, 0.0011615700000000, 0.0007974600000000 ] - [ -0.0012198400000000, -0.0009082700000000, 0.0008630300000000 ] - [ 0.0000235800000000, -0.0005060100000000, -0.0003580000000000 ] - [ -0.0004290100000000, -0.0006950600000000, 0.0016218800000000 ] - [ -0.0009267800000000, 0.0002694400000000, -0.0000326600000000 ] - [ -0.0768027300000000, -0.0287082700000000, 0.0346678100000000 ] - [ 0.0001615800000000, 0.0004050600000000, -0.0001178900000000 ] - [ 0.0008777000000000, 0.0007212600000000, -0.0034427700000000 ] - [ -0.0001724300000000, -0.0006333200000000, -0.0005407100000000 ] - [ -0.0005099700000000, -0.0002358300000000, 0.0003217800000000 ] - [ -0.0018709000000000, -0.0002647000000000, -0.0020790800000000 ] - [ 0.0007784200000000, 0.0003890200000000, 0.0003642300000000 ] - [ -0.0042030700000000, -0.0164724600000000, 0.0248377600000000 ] - [ 0.0001894300000000, 0.0000765500000000, -0.0007762600000000 ] - [ 0.0006832100000000, -0.0006663600000000, -0.0017997600000000 ] - [ -0.0013660200000000, -0.0000167800000000, 0.0003706500000000 ] - [ -0.0050319500000000, 0.0038653000000000, -0.0226344900000000 ] - [ -0.0037454300000000, 0.0196302900000000, -0.0130786900000000 ] - [ -0.0005477700000000, -0.0001348200000000, -0.0003296000000000 ] - [ 0.0017373800000000, -0.0006985300000000, -0.0029355900000000 ] - [ 0.0001553600000000, 0.0001658500000000, -0.0001597700000000 ] - [ 0.0024244700000000, -0.0000054600000000, -0.0012301100000000 ] - [ 0.0009703300000000, 0.0006077200000000, -0.0002611400000000 ] - [ 0.0021895700000000, 0.0009294100000000, -0.0003754200000000 ] - [ 0.0004780200000000, 0.0006550600000000, 0.0002199300000000 ] - [ 0.0049119700000000, -0.0012951400000000, 0.0047148000000000 ] - [ -0.0004174100000000, -0.0005828600000000, -0.0001554100000000 ] - [ -0.0000703900000000, -0.0002321800000000, 0.0001540600000000 ] - [ 0.0023350000000000, -0.0010235200000000, 0.0011376900000000 ] - [ 0.0000454300000000, -0.0001210100000000, -0.0012219100000000 ] - [ 0.0042710100000000, -0.0001056100000000, 0.0006718300000000 ] - [ 0.0002012300000000, -0.0002136200000000, -0.0001522200000000 ] - [ -0.0008404200000000, 0.0001403700000000, 0.0022295200000000 ] - [ 0.0008586300000000, 0.0000142600000000, 0.0000790300000000 ] - [ 0.0024621900000000, -0.0003118200000000, -0.0001634800000000 ] - [ 0.0046374000000000, 0.0018153800000000, 0.0012244000000000 ] - [ 0.0003103900000000, -0.0002323500000000, -0.0001045200000000 ] - [ 0.0003009600000000, -0.0001727200000000, 0.0023886800000000 ] - [ 0.0000680400000000, 0.0001489200000000, 0.0000662000000000 ]- atom: 43 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ -0.0051892300000000, -0.0020540500000000, 0.0002111300000000 ] - [ 0.0001086000000000, 0.0000727100000000, -0.0001229200000000 ] - [ 0.0053922900000000, -0.0025280800000000, 0.0002324400000000 ] - [ -0.0003144700000000, -0.0000698200000000, 0.0000328000000000 ] - [ -0.0002796200000000, -0.0002166200000000, 0.0001181700000000 ] - [ -0.0032925600000000, -0.0004467900000000, 0.0000856800000000 ] - [ 0.0001265500000000, 0.0001950700000000, 0.0001452400000000 ] - [ -0.0057901000000000, -0.0021890400000000, -0.0007383200000000 ] - [ 0.0006849400000000, -0.0001939700000000, -0.0005494000000000 ] - [ -0.0002323400000000, -0.0003447500000000, -0.0004999600000000 ] - [ 0.0001733800000000, -0.0002376400000000, -0.0017528800000000 ] - [ -0.0019292500000000, 0.0010496900000000, 0.0006412900000000 ] - [ 0.0024709300000000, 0.0004517500000000, -0.0006642600000000 ] - [ 0.0001398000000000, 0.0000967200000000, -0.0001328800000000 ] - [ -0.0032411200000000, 0.0015262700000000, 0.0011320800000000 ] - [ 0.0000332700000000, -0.0000726300000000, -0.0001490400000000 ] - [ -0.0000756100000000, -0.0002254600000000, -0.0000342300000000 ] - [ 0.0017538500000000, -0.0001072900000000, 0.0000822500000000 ] - [ 0.0003089600000000, 0.0002512200000000, -0.0006576700000000 ] - [ 0.0029798700000000, 0.0005162700000000, -0.0004513100000000 ] - [ -0.0006481000000000, -0.0003469700000000, 0.0004564100000000 ] - [ 0.0002085300000000, -0.0002618800000000, 0.0002737300000000 ] - [ 0.0015745800000000, 0.0006178300000000, 0.0012546300000000 ] - [ 0.0007927700000000, 0.0003767300000000, -0.0000850900000000 ] - [ -0.0718836000000000, -0.0187056500000000, 0.0265709100000000 ] - [ -0.0012796900000000, -0.0006587700000000, -0.0009554500000000 ] - [ -0.0013108100000000, -0.0007737600000000, -0.0061841700000000 ] - [ 0.0006687800000000, 0.0001944000000000, -0.0005249300000000 ] - [ 0.0067772200000000, 0.0013705100000000, 0.0009408000000000 ] - [ 0.0006657000000000, 0.0001435200000000, 0.0000330600000000 ] - [ 0.0009597700000000, -0.0014793500000000, 0.0057845800000000 ] - [ 0.0001212400000000, 0.0000929800000000, 0.0001659800000000 ] - [ 0.0010328300000000, 0.0004856100000000, 0.0001218900000000 ] - [ -0.0015211000000000, 0.0005016200000000, 0.0012181500000000 ] - [ -0.0012296900000000, -0.0009346200000000, 0.0007768300000000 ] - [ 0.0001414900000000, -0.0005691700000000, -0.0004868300000000 ] - [ 0.0030970000000000, 0.0017143900000000, -0.0014397600000000 ] - [ 0.0007302400000000, 0.0001460400000000, -0.0001521500000000 ] - [ 0.0006670800000000, -0.0004065700000000, -0.0002174700000000 ] - [ 0.0005331900000000, -0.0008111200000000, -0.0002936700000000 ] - [ 0.0004368200000000, -0.0002323300000000, -0.0016227000000000 ] - [ 0.0009228700000000, 0.0006597400000000, 0.0000396300000000 ] - [ 0.0766088600000000, 0.0305208100000000, -0.0356257200000000 ] - [ 0.0004473600000000, 0.0007338700000000, 0.0004898500000000 ] - [ -0.0002696900000000, -0.0018625100000000, 0.0038070000000000 ] - [ -0.0004394300000000, -0.0005000200000000, 0.0001900800000000 ] - [ -0.0000185900000000, -0.0002233100000000, 0.0003850100000000 ] - [ 0.0024051800000000, -0.0001930800000000, 0.0013813900000000 ] - [ -0.0002441300000000, 0.0000697800000000, -0.0010581000000000 ] - [ 0.0036994900000000, 0.0170343300000000, -0.0242738200000000 ] - [ 0.0000955100000000, -0.0002673500000000, 0.0001593300000000 ] - [ -0.0009735200000000, 0.0004817800000000, 0.0024340800000000 ] - [ 0.0010766500000000, 0.0002004100000000, 0.0002660100000000 ] - [ 0.0051959200000000, -0.0037313800000000, 0.0219127000000000 ] - [ 0.0038926600000000, -0.0197434800000000, 0.0131501800000000 ] - [ 0.0003074100000000, -0.0001458900000000, 0.0002163000000000 ] - [ -0.0019897700000000, 0.0009866300000000, 0.0028339800000000 ] - [ 0.0000885500000000, 0.0001105200000000, 0.0002860000000000 ] - [ -0.0024574400000000, -0.0009340700000000, 0.0012452500000000 ] - [ -0.0009722000000000, 0.0003208200000000, 0.0002671900000000 ] - [ -0.0028038600000000, 0.0002071100000000, -0.0000017600000000 ] - [ 0.0001318400000000, 0.0004821600000000, 0.0001478900000000 ] - [ -0.0042534300000000, 0.0001589600000000, -0.0043189000000000 ] - [ -0.0001926400000000, -0.0005513200000000, -0.0001959400000000 ] - [ -0.0004573400000000, -0.0002268000000000, 0.0005527300000000 ] - [ -0.0018017500000000, 0.0005583000000000, -0.0018307300000000 ] - [ 0.0004829600000000, 0.0005814000000000, 0.0005294300000000 ] - [ -0.0048185700000000, 0.0005590100000000, 0.0000116900000000 ] - [ 0.0000846600000000, 0.0000225200000000, -0.0004647500000000 ] - [ 0.0005473300000000, -0.0003291700000000, -0.0015940300000000 ] - [ -0.0011534600000000, 0.0001754800000000, 0.0005533300000000 ] - [ -0.0021655200000000, 0.0004896700000000, -0.0004787800000000 ] - [ -0.0044174900000000, -0.0021068700000000, -0.0011250500000000 ] - [ -0.0005547300000000, -0.0000452600000000, -0.0000113700000000 ] - [ -0.0005415100000000, 0.0004424200000000, -0.0025039900000000 ] - [ 0.0001754500000000, 0.0001277600000000, 0.0000609300000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0025943500000000, 0.0050829600000000, 0.0003828700000000 ] - [ 0.0001482200000000, 0.0000673400000000, 0.0003618300000000 ] - [ 0.0014434500000000, 0.0004006600000000, -0.0016715400000000 ] - [ -0.0000945600000000, -0.0000869400000000, 0.0005068600000000 ] - [ -0.0001694600000000, -0.0001944800000000, 0.0005790000000000 ] - [ 0.0003990900000000, 0.0017422800000000, -0.0001532200000000 ] - [ 0.0002476000000000, 0.0002092800000000, 0.0002419400000000 ] - [ 0.0021173900000000, 0.0021110900000000, -0.0003114800000000 ] - [ -0.0000762000000000, -0.0002801900000000, 0.0004285300000000 ] - [ -0.0000283800000000, -0.0003687300000000, 0.0003895300000000 ] - [ -0.0002363500000000, -0.0010634600000000, 0.0008904800000000 ] - [ -0.0004944100000000, 0.0010234900000000, 0.0011891900000000 ] - [ -0.0010300700000000, -0.0000536900000000, -0.0001968400000000 ] - [ 0.0001527500000000, 0.0000637800000000, 0.0003892100000000 ] - [ -0.0001289900000000, -0.0000016100000000, -0.0020623500000000 ] - [ -0.0001324000000000, -0.0001030100000000, 0.0003822500000000 ] - [ -0.0001981500000000, -0.0001935200000000, 0.0005553100000000 ] - [ 0.0001554400000000, -0.0002399300000000, -0.0004863800000000 ] - [ 0.0001088300000000, 0.0002577800000000, 0.0001721000000000 ] - [ -0.0013334100000000, 0.0013616200000000, -0.0005066400000000 ] - [ 0.0000299000000000, -0.0004628300000000, 0.0003794800000000 ] - [ 0.0000143800000000, -0.0003149400000000, 0.0003720400000000 ] - [ 0.0012639200000000, 0.0009895900000000, 0.0001551500000000 ] - [ -0.0000953700000000, 0.0002613200000000, 0.0001331100000000 ] - [ 0.0186775700000000, 0.1317274100000000, -0.1114944800000000 ] - [ -0.0008556000000000, -0.0004994900000000, 0.0012699300000000 ] - [ 0.0004398600000000, -0.0004648300000000, 0.0014251400000000 ] - [ 0.0003001300000000, 0.0000835500000000, 0.0012697000000000 ] - [ -0.0005769500000000, -0.0012423100000000, -0.0021559900000000 ] - [ 0.0002117500000000, 0.0000762800000000, 0.0009170800000000 ] - [ 0.0017518200000000, 0.0024006600000000, 0.0004026700000000 ] - [ 0.0004222200000000, 0.0001047100000000, 0.0012821700000000 ] - [ 0.0007615200000000, 0.0003082600000000, -0.0005079000000000 ] - [ -0.0002881600000000, 0.0001852800000000, 0.0007172600000000 ] - [ -0.0002799100000000, -0.0006378900000000, 0.0006276200000000 ] - [ -0.0000194500000000, -0.0004773800000000, -0.0000018900000000 ] - [ 0.0015217900000000, 0.0014425100000000, -0.0004786100000000 ] - [ -0.0005905300000000, 0.0005939200000000, 0.0003783900000000 ] - [ -0.0005450900000000, -0.0007849600000000, 0.0005750600000000 ] - [ 0.0001043500000000, -0.0005491500000000, -0.0000999900000000 ] - [ -0.0002156300000000, -0.0002308900000000, 0.0002550300000000 ] - [ 0.0001058300000000, 0.0003975900000000, -0.0007659900000000 ] - [ -0.0315399500000000, -0.1692232400000000, 0.1451037900000000 ] - [ 0.0004760400000000, 0.0004100400000000, -0.0006736100000000 ] - [ 0.0015891500000000, 0.0043347800000000, -0.0010745200000000 ] - [ -0.0002343100000000, -0.0007369700000000, -0.0009192500000000 ] - [ -0.0004047000000000, -0.0002629100000000, -0.0001671200000000 ] - [ -0.0004227800000000, -0.0001441100000000, -0.0002920800000000 ] - [ -0.0003086800000000, 0.0001553700000000, -0.0011650100000000 ] - [ -0.0074769400000000, 0.0030666200000000, -0.0195538900000000 ] - [ 0.0004145300000000, 0.0000081100000000, -0.0010162500000000 ] - [ 0.0000884500000000, -0.0001214300000000, -0.0004764400000000 ] - [ 0.0002051300000000, 0.0005651900000000, -0.0008536100000000 ] - [ -0.0039891400000000, -0.0102308600000000, 0.0092392000000000 ] - [ 0.0177771800000000, 0.0295016500000000, -0.0207394000000000 ] - [ -0.0000956800000000, 0.0000097300000000, -0.0005890500000000 ] - [ 0.0005892500000000, 0.0003293400000000, -0.0005080900000000 ] - [ 0.0001069600000000, 0.0002083100000000, -0.0004158500000000 ] - [ -0.0004663900000000, -0.0013055800000000, -0.0001245700000000 ] - [ 0.0002355200000000, 0.0004734200000000, -0.0004349900000000 ] - [ 0.0000479200000000, 0.0006225100000000, 0.0011469500000000 ] - [ 0.0002240800000000, 0.0003379700000000, -0.0005280500000000 ] - [ -0.0004323100000000, -0.0020988300000000, 0.0008436000000000 ] - [ -0.0002843000000000, -0.0007363400000000, -0.0009406600000000 ] - [ -0.0003325800000000, -0.0002416500000000, -0.0001417400000000 ] - [ -0.0003094200000000, -0.0005580900000000, -0.0004500900000000 ] - [ 0.0004142600000000, 0.0003759700000000, -0.0007884200000000 ] - [ 0.0007056400000000, 0.0009688300000000, 0.0013041000000000 ] - [ 0.0003086800000000, 0.0000383700000000, -0.0009881500000000 ] - [ -0.0003394200000000, -0.0005043900000000, 0.0000232100000000 ] - [ -0.0001585300000000, 0.0000856200000000, -0.0000542400000000 ] - [ -0.0005651600000000, 0.0008801100000000, 0.0005769500000000 ] - [ 0.0014382400000000, 0.0000401200000000, 0.0014405800000000 ] - [ -0.0003180500000000, -0.0000524000000000, -0.0004460900000000 ] - [ -0.0025801500000000, 0.0009449200000000, -0.0016485200000000 ] - [ 0.0000543400000000, 0.0002187300000000, -0.0004243100000000 ]- atom: 43 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027070900000000, -0.0047308100000000, -0.0001569200000000 ] - [ 0.0001084900000000, 0.0000995800000000, -0.0004215300000000 ] - [ -0.0011978200000000, -0.0005516600000000, 0.0016185700000000 ] - [ -0.0001631300000000, -0.0000780400000000, -0.0004526500000000 ] - [ -0.0001850900000000, -0.0002387200000000, -0.0002997300000000 ] - [ -0.0000599400000000, -0.0021844700000000, -0.0000712200000000 ] - [ 0.0001069200000000, 0.0002248600000000, -0.0005274000000000 ] - [ -0.0026972000000000, -0.0019587400000000, 0.0004164700000000 ] - [ 0.0001195900000000, -0.0003360900000000, -0.0003989700000000 ] - [ -0.0000147100000000, -0.0002441400000000, -0.0004245300000000 ] - [ 0.0001953900000000, 0.0016699900000000, -0.0009056400000000 ] - [ 0.0005250900000000, -0.0004073700000000, -0.0011669000000000 ] - [ 0.0007788900000000, 0.0002165400000000, 0.0002545900000000 ] - [ 0.0001033000000000, 0.0001030400000000, -0.0004496000000000 ] - [ 0.0005587900000000, -0.0002880500000000, 0.0019930700000000 ] - [ -0.0001228800000000, -0.0000625900000000, -0.0003273100000000 ] - [ -0.0001555600000000, -0.0002398800000000, -0.0002762500000000 ] - [ 0.0001992400000000, -0.0001910400000000, 0.0002020700000000 ] - [ 0.0002476900000000, 0.0001775900000000, -0.0004597100000000 ] - [ 0.0009803100000000, -0.0009162200000000, 0.0007958300000000 ] - [ 0.0000123200000000, -0.0001513700000000, -0.0003507000000000 ] - [ -0.0000574300000000, -0.0002983100000000, -0.0004063800000000 ] - [ -0.0013094200000000, -0.0003742400000000, -0.0001863100000000 ] - [ 0.0001415600000000, 0.0003543200000000, -0.0000982700000000 ] - [ -0.0169798500000000, -0.1299830400000000, 0.1065902100000000 ] - [ 0.0000724100000000, 0.0002284400000000, -0.0014726800000000 ] - [ -0.0012221100000000, 0.0007612900000000, -0.0016372700000000 ] - [ 0.0004826200000000, 0.0001850700000000, -0.0010863100000000 ] - [ 0.0013540400000000, 0.0009761900000000, 0.0023603200000000 ] - [ -0.0009925400000000, -0.0003438900000000, -0.0011127400000000 ] - [ -0.0025502500000000, -0.0021603400000000, -0.0005856800000000 ] - [ 0.0003593400000000, 0.0001643000000000, -0.0010979800000000 ] - [ -0.0002100900000000, 0.0010071900000000, -0.0001370200000000 ] - [ -0.0002695800000000, 0.0011309300000000, -0.0000678300000000 ] - [ -0.0002741900000000, -0.0006769400000000, 0.0000193000000000 ] - [ 0.0005761000000000, -0.0008383600000000, -0.0006488500000000 ] - [ -0.0009151000000000, -0.0000967700000000, -0.0001858600000000 ] - [ 0.0000406300000000, 0.0007149200000000, 0.0002675000000000 ] - [ -0.0000066400000000, -0.0005281700000000, 0.0000717900000000 ] - [ 0.0004507600000000, -0.0007659500000000, -0.0005496600000000 ] - [ 0.0002214900000000, -0.0006964200000000, -0.0002609300000000 ] - [ -0.0001067700000000, 0.0005328600000000, 0.0007706400000000 ] - [ 0.0297227600000000, 0.1682312100000000, -0.1400307000000000 ] - [ 0.0001343500000000, 0.0007285400000000, 0.0010390800000000 ] - [ -0.0010127500000000, -0.0055001600000000, 0.0014644700000000 ] - [ -0.0003774400000000, -0.0003957100000000, 0.0005653400000000 ] - [ -0.0001246500000000, -0.0001955700000000, 0.0008704400000000 ] - [ 0.0009555200000000, -0.0003233700000000, -0.0004089100000000 ] - [ 0.0008416600000000, 0.0003044300000000, 0.0004662700000000 ] - [ 0.0068333100000000, -0.0027069600000000, 0.0200404600000000 ] - [ -0.0001270000000000, -0.0001959000000000, 0.0003937000000000 ] - [ -0.0003823800000000, -0.0000672700000000, 0.0011149000000000 ] - [ -0.0004939200000000, -0.0003797300000000, 0.0014840300000000 ] - [ 0.0041812100000000, 0.0103642000000000, -0.0096202900000000 ] - [ -0.0170893500000000, -0.0293278900000000, 0.0204335100000000 ] - [ -0.0001450200000000, -0.0002864500000000, 0.0004737400000000 ] - [ -0.0008342500000000, -0.0000610100000000, 0.0003854600000000 ] - [ 0.0001375000000000, 0.0000688400000000, 0.0005394400000000 ] - [ 0.0004335500000000, 0.0003576100000000, 0.0001327000000000 ] - [ -0.0002364300000000, 0.0004545600000000, 0.0004372600000000 ] - [ -0.0006546200000000, 0.0005147800000000, -0.0015123700000000 ] - [ 0.0003864100000000, 0.0007980800000000, 0.0008895700000000 ] - [ 0.0010296400000000, 0.0009701100000000, -0.0004985200000000 ] - [ -0.0003254200000000, -0.0003969900000000, 0.0005860300000000 ] - [ -0.0001966500000000, -0.0002166400000000, 0.0008447500000000 ] - [ 0.0008436600000000, 0.0001056200000000, -0.0002522200000000 ] - [ 0.0001143600000000, 0.0000880800000000, 0.0000935100000000 ] - [ -0.0012296000000000, -0.0005018300000000, -0.0006119300000000 ] - [ -0.0000195400000000, -0.0002264500000000, 0.0003654800000000 ] - [ 0.0000505500000000, 0.0003217800000000, 0.0006047400000000 ] - [ -0.0001355900000000, 0.0001041100000000, 0.0006843100000000 ] - [ 0.0008585800000000, -0.0006954800000000, -0.0012114400000000 ] - [ -0.0011953800000000, -0.0003137300000000, -0.0013221900000000 ] - [ 0.0000725600000000, -0.0002226500000000, 0.0003272800000000 ] - [ 0.0023567400000000, -0.0006620800000000, 0.0015458800000000 ] - [ 0.0001900300000000, 0.0000584500000000, 0.0005487000000000 ]- atom: 43 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ 0.0007829400000000, 0.0017877600000000, 0.0057440800000000 ] - [ 0.0000953200000000, 0.0001450800000000, -0.0016318600000000 ] - [ -0.0002708300000000, -0.0002663600000000, 0.0055959900000000 ] - [ -0.0004064700000000, -0.0000028400000000, -0.0017906200000000 ] - [ -0.0001905800000000, -0.0002899200000000, -0.0016177600000000 ] - [ 0.0004808000000000, -0.0006407900000000, 0.0038212600000000 ] - [ -0.0001162700000000, 0.0001383100000000, -0.0017382200000000 ] - [ 0.0018530500000000, 0.0043942700000000, 0.0094488700000000 ] - [ 0.0003078100000000, -0.0002988500000000, -0.0013733300000000 ] - [ 0.0001789500000000, -0.0002946300000000, -0.0020037800000000 ] - [ 0.0017280300000000, -0.0006077700000000, -0.0002202300000000 ] - [ -0.0009371300000000, 0.0000874600000000, -0.0035089100000000 ] - [ 0.0008045400000000, 0.0005213800000000, 0.0021138800000000 ] - [ -0.0000066900000000, 0.0001626200000000, -0.0017697500000000 ] - [ -0.0003740300000000, 0.0011363000000000, 0.0073118100000000 ] - [ -0.0000103100000000, -0.0000029800000000, -0.0014970700000000 ] - [ -0.0000930200000000, -0.0003139100000000, -0.0015472200000000 ] - [ -0.0004006400000000, -0.0005147800000000, 0.0007528400000000 ] - [ 0.0005777200000000, 0.0001683400000000, -0.0019910200000000 ] - [ 0.0004186100000000, -0.0000816300000000, 0.0039407700000000 ] - [ -0.0004807000000000, -0.0004221800000000, -0.0020669700000000 ] - [ -0.0002623200000000, -0.0002354700000000, -0.0016156300000000 ] - [ -0.0025725300000000, -0.0003261000000000, -0.0003271300000000 ] - [ 0.0005087600000000, 0.0005629200000000, -0.0001789400000000 ] - [ -0.0089747300000000, -0.0974787800000000, 0.2153996400000000 ] - [ 0.0003443900000000, -0.0000331900000000, -0.0056113500000000 ] - [ 0.0056424000000000, -0.0030890700000000, -0.0007080600000000 ] - [ 0.0008752300000000, 0.0003201500000000, -0.0047128600000000 ] - [ -0.0001425300000000, -0.0003616000000000, 0.0080220300000000 ] - [ -0.0012464000000000, -0.0004505200000000, -0.0040665400000000 ] - [ -0.0053669700000000, -0.0008822800000000, -0.0027341300000000 ] - [ 0.0000740800000000, 0.0001734700000000, -0.0047346600000000 ] - [ -0.0018890200000000, 0.0005609100000000, 0.0002241900000000 ] - [ 0.0000550500000000, 0.0007846900000000, -0.0010603400000000 ] - [ 0.0001114200000000, -0.0002932800000000, -0.0008894800000000 ] - [ 0.0014234800000000, -0.0012093200000000, -0.0016079400000000 ] - [ 0.0078055500000000, 0.0043666600000000, -0.0033761000000000 ] - [ 0.0010116600000000, -0.0005108100000000, -0.0004074600000000 ] - [ 0.0005809000000000, -0.0002111600000000, -0.0005734900000000 ] - [ 0.0009192900000000, -0.0010740200000000, -0.0012049500000000 ] - [ 0.0019715300000000, -0.0002656000000000, 0.0013186400000000 ] - [ -0.0006783400000000, 0.0005843200000000, 0.0026314100000000 ] - [ 0.0173712100000000, 0.1286819900000000, -0.2785847200000000 ] - [ -0.0000465300000000, 0.0013594900000000, 0.0035510100000000 ] - [ -0.0030808700000000, -0.0015076600000000, -0.0021307500000000 ] - [ -0.0006545300000000, 0.0001447200000000, 0.0029264000000000 ] - [ 0.0004019100000000, -0.0000728600000000, 0.0025887500000000 ] - [ -0.0031581000000000, 0.0027687100000000, 0.0031164600000000 ] - [ 0.0015714500000000, 0.0003813900000000, 0.0017439900000000 ] - [ 0.0078365500000000, -0.0224557900000000, 0.0180527000000000 ] - [ -0.0010249100000000, -0.0006330400000000, 0.0025994200000000 ] - [ -0.0021019800000000, 0.0008377400000000, 0.0017838500000000 ] - [ -0.0010707700000000, -0.0009609400000000, 0.0036667300000000 ] - [ -0.0196859600000000, -0.0080349500000000, 0.0275088700000000 ] - [ -0.0049214500000000, -0.0047640400000000, -0.0119259400000000 ] - [ 0.0000461200000000, -0.0003874000000000, 0.0023258200000000 ] - [ -0.0031347900000000, 0.0004475100000000, -0.0001247200000000 ] - [ 0.0001388300000000, -0.0001297300000000, 0.0020266100000000 ] - [ -0.0057523600000000, -0.0028115600000000, 0.0023431500000000 ] - [ -0.0007458500000000, 0.0004600900000000, 0.0016806500000000 ] - [ 0.0001116400000000, 0.0019382800000000, -0.0055225100000000 ] - [ 0.0003611600000000, 0.0012718200000000, 0.0029210400000000 ] - [ 0.0057567000000000, -0.0000712200000000, -0.0003862400000000 ] - [ -0.0003330900000000, 0.0001762800000000, 0.0029039600000000 ] - [ -0.0000159800000000, -0.0001955700000000, 0.0023157300000000 ] - [ 0.0021947200000000, -0.0005278400000000, 0.0006554000000000 ] - [ -0.0000602500000000, 0.0005220000000000, 0.0018853100000000 ] - [ -0.0016838900000000, 0.0004974800000000, -0.0027762500000000 ] - [ -0.0004309300000000, -0.0005950700000000, 0.0023623200000000 ] - [ 0.0010440000000000, -0.0000718900000000, 0.0022673800000000 ] - [ -0.0009755700000000, 0.0001380300000000, 0.0021391800000000 ] - [ 0.0026175200000000, -0.0011199500000000, -0.0034718700000000 ] - [ 0.0006837700000000, -0.0000485500000000, -0.0035201600000000 ] - [ 0.0000993100000000, -0.0003497300000000, 0.0015652900000000 ] - [ 0.0040305100000000, -0.0004193400000000, 0.0016952800000000 ] - [ 0.0004804100000000, -0.0002051900000000, 0.0020583100000000 ]- atom: 43 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0008658900000000, -0.0013415700000000, -0.0054673800000000 ] - [ 0.0001617200000000, 0.0000241900000000, 0.0015736300000000 ] - [ 0.0005017900000000, 0.0001130300000000, -0.0056588500000000 ] - [ 0.0001505400000000, -0.0001671700000000, 0.0018488700000000 ] - [ -0.0001549500000000, -0.0001465900000000, 0.0018845900000000 ] - [ -0.0002587600000000, 0.0000282100000000, -0.0036301700000000 ] - [ 0.0004618200000000, 0.0002973500000000, 0.0014713300000000 ] - [ -0.0022965000000000, -0.0040894600000000, -0.0092191500000000 ] - [ -0.0002576200000000, -0.0003153700000000, 0.0014101900000000 ] - [ -0.0002270000000000, -0.0003172300000000, 0.0019693400000000 ] - [ -0.0017715400000000, 0.0012305100000000, 0.0001570600000000 ] - [ 0.0009877500000000, 0.0005248300000000, 0.0035438700000000 ] - [ -0.0010641900000000, -0.0003539500000000, -0.0020494300000000 ] - [ 0.0002633000000000, 0.0000067800000000, 0.0017115900000000 ] - [ 0.0006522400000000, -0.0012989600000000, -0.0073516200000000 ] - [ -0.0002456500000000, -0.0001669100000000, 0.0015551100000000 ] - [ -0.0002533300000000, -0.0001221300000000, 0.0018162000000000 ] - [ 0.0007428900000000, 0.0000795500000000, -0.0010119100000000 ] - [ -0.0002329800000000, 0.0002672500000000, 0.0017274300000000 ] - [ -0.0007474200000000, 0.0005123600000000, -0.0036772800000000 ] - [ 0.0005284000000000, -0.0001924000000000, 0.0020998500000000 ] - [ 0.0002116400000000, -0.0003761400000000, 0.0015820200000000 ] - [ 0.0025291800000000, 0.0009441200000000, 0.0002882600000000 ] - [ -0.0004586600000000, 0.0000477500000000, 0.0002074700000000 ] - [ 0.0121136600000000, 0.1046185600000000, -0.2241911200000000 ] - [ -0.0011242500000000, -0.0002312800000000, 0.0054204100000000 ] - [ -0.0063990600000000, 0.0033408300000000, 0.0005505800000000 ] - [ -0.0000921400000000, -0.0000520800000000, 0.0049016700000000 ] - [ 0.0009352500000000, 0.0000750000000000, -0.0078408300000000 ] - [ 0.0004663500000000, 0.0001831700000000, 0.0038759300000000 ] - [ 0.0045549300000000, 0.0011478500000000, 0.0025607000000000 ] - [ 0.0007073700000000, 0.0000938700000000, 0.0049229200000000 ] - [ 0.0024496600000000, 0.0007511300000000, -0.0008749500000000 ] - [ -0.0006093100000000, 0.0005267300000000, 0.0017110600000000 ] - [ -0.0006662400000000, -0.0010220800000000, 0.0015364600000000 ] - [ -0.0008671400000000, -0.0001067700000000, 0.0009573100000000 ] - [ -0.0073049600000000, -0.0030930200000000, 0.0027433400000000 ] - [ -0.0015640800000000, 0.0018275200000000, 0.0010558500000000 ] - [ -0.0011360800000000, -0.0011048000000000, 0.0012238100000000 ] - [ -0.0003664600000000, -0.0002409100000000, 0.0005567500000000 ] - [ -0.0019743200000000, -0.0006579000000000, -0.0013145300000000 ] - [ 0.0006778500000000, 0.0003454600000000, -0.0026271100000000 ] - [ -0.0205115900000000, -0.1353374200000000, 0.2872095300000000 ] - [ 0.0006592200000000, -0.0002314300000000, -0.0032034000000000 ] - [ 0.0036887700000000, 0.0003768900000000, 0.0024467200000000 ] - [ 0.0000411300000000, -0.0012709500000000, -0.0032715500000000 ] - [ -0.0009430200000000, -0.0003912000000000, -0.0018922300000000 ] - [ 0.0036781400000000, -0.0032115800000000, -0.0037989200000000 ] - [ -0.0010307100000000, 0.0000819400000000, -0.0024392200000000 ] - [ -0.0085948200000000, 0.0234189700000000, -0.0176843500000000 ] - [ 0.0013211000000000, 0.0004511600000000, -0.0032342200000000 ] - [ 0.0017997100000000, -0.0010177700000000, -0.0011560600000000 ] - [ 0.0007728100000000, 0.0011416800000000, -0.0030268100000000 ] - [ 0.0204456800000000, 0.0083010900000000, -0.0286750700000000 ] - [ 0.0051077000000000, 0.0043236700000000, 0.0122648300000000 ] - [ -0.0002957600000000, 0.0001167800000000, -0.0024501300000000 ] - [ 0.0028753000000000, -0.0001806200000000, -0.0000105200000000 ] - [ 0.0001133100000000, 0.0003961600000000, -0.0019020500000000 ] - [ 0.0057905300000000, 0.0019174700000000, -0.0023519000000000 ] - [ 0.0007489700000000, 0.0004692700000000, -0.0016822000000000 ] - [ -0.0007281200000000, -0.0008108000000000, 0.0051760800000000 ] - [ 0.0002516500000000, -0.0001455300000000, -0.0025750400000000 ] - [ -0.0051180900000000, -0.0010489200000000, 0.0007082800000000 ] - [ -0.0002794800000000, -0.0013032700000000, -0.0032491300000000 ] - [ -0.0005244400000000, -0.0002685300000000, -0.0016210200000000 ] - [ -0.0016478100000000, 0.0000654700000000, -0.0013565400000000 ] - [ 0.0006017100000000, -0.0000603800000000, -0.0025815700000000 ] - [ 0.0011318500000000, -0.0000362700000000, 0.0034825900000000 ] - [ 0.0007309800000000, 0.0004131600000000, -0.0029980100000000 ] - [ -0.0013313000000000, -0.0001129900000000, -0.0016327500000000 ] - [ 0.0006779600000000, 0.0000424900000000, -0.0015015900000000 ] - [ -0.0023280400000000, 0.0013087800000000, 0.0028455600000000 ] - [ -0.0004221700000000, -0.0002140600000000, 0.0036514700000000 ] - [ -0.0003508400000000, 0.0000825800000000, -0.0016889000000000 ] - [ -0.0042598700000000, 0.0006723700000000, -0.0018180300000000 ] - [ -0.0002282600000000, 0.0004724400000000, -0.0019331300000000 ]- atom: 47 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ 0.0005053700000000, 0.0000470000000000, -0.0003685500000000 ] - [ 0.0060251600000000, -0.0001856400000000, -0.0016754300000000 ] - [ -0.0000037900000000, -0.0001317900000000, -0.0004394600000000 ] - [ 0.0003080700000000, 0.0000026800000000, -0.0034688900000000 ] - [ 0.0073495800000000, -0.0006260000000000, 0.0024997300000000 ] - [ 0.0004687800000000, -0.0002641300000000, -0.0012997500000000 ] - [ 0.0015603200000000, -0.0001273500000000, -0.0016855300000000 ] - [ -0.0001227900000000, 0.0002524900000000, -0.0003196100000000 ] - [ -0.0021636300000000, -0.0001882200000000, -0.0002479000000000 ] - [ 0.0019065700000000, -0.0010639300000000, -0.0005918300000000 ] - [ -0.0001574900000000, 0.0003167900000000, -0.0003997400000000 ] - [ 0.0001796200000000, 0.0002805200000000, -0.0006412300000000 ] - [ -0.0006760000000000, 0.0000944100000000, -0.0001254900000000 ] - [ -0.0031081900000000, 0.0011138700000000, -0.0021913200000000 ] - [ 0.0002306500000000, -0.0000599200000000, -0.0001278300000000 ] - [ -0.0006327400000000, -0.0000176800000000, 0.0015913700000000 ] - [ -0.0057816800000000, -0.0007749800000000, 0.0001798700000000 ] - [ -0.0002078000000000, -0.0001722200000000, 0.0005601500000000 ] - [ -0.0009166500000000, 0.0003019000000000, 0.0002009000000000 ] - [ -0.0002190500000000, 0.0002074700000000, 0.0000644300000000 ] - [ 0.0064235300000000, 0.0006431900000000, -0.0006211800000000 ] - [ -0.0016372000000000, -0.0005607500000000, 0.0035896600000000 ] - [ 0.0001102300000000, 0.0002900500000000, -0.0001951700000000 ] - [ -0.0001690300000000, 0.0003510500000000, 0.0000573000000000 ] - [ 0.0005938700000000, -0.0000379500000000, -0.0009847900000000 ] - [ -0.0025356800000000, 0.0004193500000000, -0.0024985200000000 ] - [ -0.0037107900000000, 0.0009445800000000, -0.0023956300000000 ] - [ -0.0129693600000000, -0.0008388700000000, 0.0035185500000000 ] - [ 0.0002130300000000, -0.0002528100000000, -0.0003555600000000 ] - [ 0.0016967100000000, 0.0005204600000000, 0.0022332400000000 ] - [ 0.0010440000000000, -0.0001318000000000, 0.0011089300000000 ] - [ 0.2702827900000000, 0.0707830800000000, 0.0890833600000000 ] - [ 0.0005437300000000, 0.0007923300000000, -0.0005026300000000 ] - [ 0.0001590700000000, 0.0005065200000000, -0.0000954600000000 ] - [ 0.0038523400000000, -0.0006898200000000, -0.0016140600000000 ] - [ -0.0009308200000000, -0.0023527800000000, -0.0019230200000000 ] - [ 0.0002875800000000, 0.0006690500000000, -0.0004824400000000 ] - [ -0.0005252200000000, 0.0006911300000000, 0.0004173200000000 ] - [ -0.0029024800000000, -0.0018688400000000, 0.0013382600000000 ] - [ -0.0055039500000000, 0.0024799300000000, 0.0040367500000000 ] - [ -0.0004844700000000, -0.0004218800000000, 0.0005246000000000 ] - [ -0.0028080600000000, 0.0006265700000000, 0.0039009800000000 ] - [ -0.0005584000000000, 0.0004245400000000, 0.0005833300000000 ] - [ 0.0023714200000000, 0.0011511800000000, 0.0016917600000000 ] - [ 0.0008148700000000, -0.0011475100000000, 0.0014079200000000 ] - [ 0.0042610900000000, -0.0015402900000000, -0.0026995900000000 ] - [ -0.3452851500000000, -0.0938526000000000, -0.1118173900000000 ] - [ 0.0019026800000000, -0.0005961600000000, 0.0030381600000000 ] - [ -0.0015064100000000, -0.0004196300000000, -0.0003508300000000 ] - [ -0.0002752500000000, 0.0002047400000000, 0.0008236900000000 ] - [ 0.0101719600000000, 0.0054405500000000, -0.0007661200000000 ] - [ 0.0025378400000000, 0.0001699200000000, 0.0007816000000000 ] - [ -0.0001219500000000, -0.0002069800000000, 0.0014704800000000 ] - [ 0.0000155100000000, 0.0002368200000000, 0.0002967400000000 ] - [ 0.0000212700000000, -0.0001386700000000, 0.0004030500000000 ] - [ 0.0011324400000000, -0.0009298300000000, 0.0018889200000000 ] - [ 0.0012936600000000, 0.0005780300000000, 0.0005292400000000 ] - [ 0.0070436000000000, -0.0041846900000000, -0.0018908700000000 ] - [ 0.0002669600000000, -0.0005341700000000, 0.0001356400000000 ] - [ 0.0058719200000000, -0.0009591700000000, -0.0033471100000000 ] - [ -0.0001151100000000, 0.0004973600000000, 0.0000487500000000 ] - [ -0.0018194700000000, 0.0012588600000000, -0.0028172600000000 ] - [ 0.0000801000000000, -0.0004201300000000, -0.0000906600000000 ] - [ -0.0042482600000000, 0.0067139900000000, 0.0092570500000000 ] - [ 0.0092327600000000, 0.0013244000000000, 0.0008237500000000 ] - [ 0.0000683500000000, 0.0002459900000000, -0.0018313500000000 ] - [ 0.0018560600000000, 0.0005374500000000, 0.0003218400000000 ] - [ -0.0001044400000000, 0.0002210100000000, 0.0005408700000000 ] - [ 0.0245269000000000, 0.0197832200000000, -0.0036657600000000 ] - [ -0.0028512500000000, -0.0005960900000000, -0.0002887900000000 ] - [ -0.0001401800000000, 0.0001267200000000, -0.0003817900000000 ] - [ -0.0000027000000000, 0.0001152100000000, -0.0000360200000000 ] - [ 0.0002766200000000, -0.0000547500000000, 0.0003390400000000 ] - [ -0.0009062400000000, 0.0000846000000000, -0.0016682400000000 ] - [ -0.0011757400000000, -0.0002287700000000, -0.0002780900000000 ] - [ 0.0297904500000000, -0.0048722000000000, 0.0178936600000000 ]- atom: 47 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ -0.0007645200000000, 0.0001185700000000, 0.0004222400000000 ] - [ -0.0061015900000000, 0.0003621000000000, 0.0019986000000000 ] - [ 0.0002600300000000, -0.0000336600000000, 0.0003826200000000 ] - [ -0.0005494500000000, -0.0001805600000000, 0.0035197800000000 ] - [ -0.0077174600000000, 0.0001998200000000, -0.0022071100000000 ] - [ -0.0001180600000000, -0.0001709900000000, 0.0010075500000000 ] - [ -0.0012055500000000, 0.0005646700000000, 0.0014101500000000 ] - [ -0.0002320500000000, 0.0001814400000000, 0.0006036300000000 ] - [ 0.0022022400000000, -0.0004275700000000, 0.0002876500000000 ] - [ -0.0023335600000000, 0.0006061200000000, 0.0003281700000000 ] - [ 0.0001134400000000, 0.0002991200000000, 0.0003657000000000 ] - [ -0.0001346200000000, 0.0003328300000000, 0.0006714800000000 ] - [ 0.0004190900000000, 0.0000707400000000, 0.0001851000000000 ] - [ 0.0033742900000000, -0.0009298500000000, 0.0021191600000000 ] - [ 0.0000250700000000, -0.0001056600000000, 0.0000688100000000 ] - [ 0.0003691200000000, -0.0001496700000000, -0.0015391900000000 ] - [ 0.0054198700000000, 0.0003346400000000, 0.0001002900000000 ] - [ 0.0005655100000000, -0.0002622700000000, -0.0008404800000000 ] - [ 0.0012661600000000, 0.0001321100000000, -0.0004886900000000 ] - [ -0.0001345800000000, 0.0002273200000000, 0.0002181100000000 ] - [ -0.0063850100000000, -0.0012504600000000, 0.0006385700000000 ] - [ 0.0016146000000000, -0.0000589600000000, -0.0036041700000000 ] - [ -0.0001530300000000, 0.0003255700000000, 0.0001633800000000 ] - [ 0.0002108300000000, 0.0002623800000000, -0.0000253700000000 ] - [ 0.0001869100000000, -0.0002298600000000, 0.0011717300000000 ] - [ 0.0017554400000000, -0.0006855000000000, 0.0022963600000000 ] - [ 0.0029138800000000, -0.0006707400000000, 0.0022124300000000 ] - [ 0.0137358300000000, 0.0011099500000000, -0.0033267000000000 ] - [ 0.0005671900000000, -0.0000148600000000, 0.0005455800000000 ] - [ -0.0024876000000000, -0.0007718600000000, -0.0024038600000000 ] - [ -0.0017980000000000, 0.0003855400000000, -0.0013069000000000 ] - [ -0.2556012200000000, -0.0646986300000000, -0.0819222700000000 ] - [ 0.0000102600000000, 0.0005230700000000, -0.0001455600000000 ] - [ -0.0007109700000000, 0.0008075100000000, 0.0007428200000000 ] - [ -0.0044069600000000, -0.0006336100000000, 0.0022453300000000 ] - [ 0.0014636800000000, 0.0010571900000000, 0.0012915900000000 ] - [ 0.0002662800000000, 0.0006459000000000, -0.0001668600000000 ] - [ -0.0000323800000000, 0.0006248100000000, 0.0002324300000000 ] - [ 0.0023423400000000, 0.0005513500000000, -0.0006839500000000 ] - [ 0.0060376600000000, -0.0037747600000000, -0.0046667800000000 ] - [ 0.0004807900000000, -0.0005046900000000, -0.0005226100000000 ] - [ 0.0028410000000000, 0.0002821000000000, -0.0038933100000000 ] - [ -0.0000538300000000, 0.0007090400000000, -0.0009379400000000 ] - [ -0.0017669100000000, -0.0000106300000000, -0.0013251300000000 ] - [ -0.0002008700000000, 0.0000136400000000, -0.0010514700000000 ] - [ -0.0048677600000000, 0.0004089400000000, 0.0023507100000000 ] - [ 0.3307892200000000, 0.0871549500000000, 0.1050589500000000 ] - [ -0.0013595300000000, 0.0001344100000000, -0.0037418800000000 ] - [ 0.0020369000000000, 0.0008788300000000, -0.0003523600000000 ] - [ -0.0002546400000000, 0.0002542600000000, -0.0001192500000000 ] - [ -0.0099263600000000, -0.0056599300000000, 0.0001079100000000 ] - [ -0.0028210800000000, -0.0003577400000000, -0.0001653400000000 ] - [ -0.0001736500000000, 0.0003915100000000, -0.0008359400000000 ] - [ 0.0002731200000000, -0.0000479000000000, -0.0009206600000000 ] - [ 0.0002221100000000, -0.0001380400000000, -0.0002790500000000 ] - [ -0.0013813800000000, 0.0006471200000000, -0.0020027400000000 ] - [ -0.0015343200000000, -0.0003016300000000, -0.0006530400000000 ] - [ -0.0068015000000000, 0.0044743700000000, 0.0020250600000000 ] - [ -0.0002658800000000, -0.0003950800000000, -0.0001340700000000 ] - [ -0.0058556500000000, 0.0018765100000000, 0.0033282100000000 ] - [ -0.0004962200000000, 0.0006363300000000, -0.0004051700000000 ] - [ 0.0024415000000000, -0.0001265300000000, 0.0031474600000000 ] - [ 0.0005232400000000, -0.0007140600000000, 0.0004568800000000 ] - [ 0.0034440400000000, -0.0078673600000000, -0.0096411000000000 ] - [ -0.0097607600000000, -0.0017884300000000, -0.0001275100000000 ] - [ 0.0004497900000000, -0.0006996000000000, 0.0011212700000000 ] - [ -0.0013220800000000, -0.0000767500000000, -0.0010176000000000 ] - [ -0.0004262300000000, 0.0002377500000000, 0.0001625800000000 ] - [ -0.0238049700000000, -0.0195086900000000, 0.0029666600000000 ] - [ 0.0025369500000000, 0.0004256500000000, 0.0009393600000000 ] - [ -0.0001452200000000, 0.0000597400000000, 0.0010023100000000 ] - [ 0.0002929600000000, 0.0000712800000000, -0.0005909300000000 ] - [ -0.0000323500000000, -0.0002225900000000, -0.0002156800000000 ] - [ 0.0006679700000000, -0.0003639700000000, 0.0015483500000000 ] - [ 0.0009234600000000, 0.0005066200000000, 0.0001625100000000 ] - [ -0.0289249700000000, 0.0049473200000000, -0.0173468100000000 ]- atom: 47 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000985000000000, 0.0001614200000000, -0.0000785700000000 ] - [ -0.0004310500000000, 0.0026732300000000, 0.0007586000000000 ] - [ 0.0001180800000000, -0.0000863000000000, -0.0000767000000000 ] - [ -0.0006234300000000, 0.0013330500000000, 0.0004471600000000 ] - [ 0.0002559200000000, -0.0033766500000000, -0.0006236800000000 ] - [ 0.0001071200000000, -0.0002469200000000, -0.0004614700000000 ] - [ 0.0008525300000000, -0.0004729200000000, -0.0014636700000000 ] - [ -0.0001754900000000, 0.0002187200000000, 0.0000580800000000 ] - [ -0.0004778900000000, -0.0002902800000000, -0.0001106300000000 ] - [ -0.0011633000000000, 0.0019159100000000, -0.0005671400000000 ] - [ -0.0000661600000000, 0.0003084900000000, -0.0001033300000000 ] - [ 0.0000344000000000, 0.0003085500000000, -0.0001131800000000 ] - [ -0.0001877600000000, 0.0000725500000000, 0.0000506800000000 ] - [ -0.0007814800000000, -0.0022655300000000, -0.0000425600000000 ] - [ 0.0001262000000000, -0.0000951000000000, -0.0000799800000000 ] - [ -0.0001873300000000, -0.0003627000000000, 0.0000851500000000 ] - [ -0.0004289700000000, 0.0008650700000000, -0.0003474400000000 ] - [ 0.0002056300000000, -0.0001440100000000, 0.0001574900000000 ] - [ 0.0000492300000000, 0.0002858900000000, 0.0000208300000000 ] - [ -0.0001766100000000, 0.0002289000000000, 0.0000957700000000 ] - [ 0.0013695200000000, 0.0024755900000000, -0.0000975800000000 ] - [ 0.0015284600000000, -0.0025412900000000, -0.0006828900000000 ] - [ 0.0000376700000000, 0.0003085800000000, -0.0000537300000000 ] - [ -0.0000044900000000, 0.0002806200000000, -0.0000000200000000 ] - [ 0.0003790600000000, -0.0001144700000000, -0.0001381400000000 ] - [ -0.0011166300000000, -0.0002837700000000, -0.0006698200000000 ] - [ -0.0011135600000000, 0.0003544500000000, -0.0001993300000000 ] - [ -0.0015514600000000, -0.0034960100000000, 0.0022405900000000 ] - [ 0.0004153600000000, -0.0001793500000000, 0.0000059000000000 ] - [ -0.0000311700000000, 0.0019174300000000, 0.0015279600000000 ] - [ 0.0009388900000000, -0.0012644800000000, -0.0004474700000000 ] - [ 0.0690229100000000, 0.0851285100000000, 0.0291681900000000 ] - [ 0.0003604300000000, 0.0006979200000000, -0.0003827200000000 ] - [ -0.0002106900000000, 0.0006276200000000, 0.0002048900000000 ] - [ -0.0001539000000000, -0.0014501600000000, -0.0021944500000000 ] - [ -0.0013120100000000, -0.0014186500000000, -0.0017745500000000 ] - [ 0.0002658600000000, 0.0006493000000000, -0.0003508400000000 ] - [ -0.0004172400000000, 0.0007196100000000, 0.0003671700000000 ] - [ -0.0008851600000000, -0.0011694800000000, 0.0006660700000000 ] - [ -0.0032776900000000, 0.0024345900000000, 0.0024106800000000 ] - [ -0.0001008800000000, -0.0004537100000000, 0.0001733700000000 ] - [ 0.0010715300000000, 0.0063966500000000, 0.0023121500000000 ] - [ -0.0003132500000000, 0.0005353800000000, -0.0000182400000000 ] - [ 0.0010929100000000, 0.0002367200000000, 0.0003003700000000 ] - [ 0.0004638100000000, -0.0006412000000000, 0.0002928800000000 ] - [ 0.0000229600000000, 0.0001701700000000, -0.0005264900000000 ] - [ -0.0910179800000000, -0.0957999000000000, -0.0337106300000000 ] - [ 0.0006243700000000, -0.0005256700000000, 0.0000407000000000 ] - [ -0.0003818900000000, -0.0004876900000000, -0.0003878300000000 ] - [ -0.0002399700000000, 0.0002142500000000, 0.0004561600000000 ] - [ 0.0042118700000000, 0.0019312100000000, -0.0003694100000000 ] - [ 0.0004894500000000, 0.0000440200000000, 0.0000634600000000 ] - [ -0.0000172500000000, 0.0001328500000000, 0.0005332700000000 ] - [ 0.0001421400000000, 0.0001281100000000, -0.0001863500000000 ] - [ 0.0001343300000000, -0.0001334800000000, 0.0001461200000000 ] - [ 0.0004030100000000, 0.0002803300000000, 0.0001285600000000 ] - [ 0.0001437300000000, 0.0001587000000000, -0.0000414300000000 ] - [ -0.0013731200000000, 0.0021918600000000, 0.0000221800000000 ] - [ 0.0001219100000000, -0.0005196500000000, 0.0000108800000000 ] - [ 0.0027826300000000, -0.0015026000000000, -0.0015073500000000 ] - [ -0.0003080200000000, 0.0005562000000000, -0.0001442300000000 ] - [ 0.0003641900000000, 0.0006598700000000, -0.0028948800000000 ] - [ -0.0000471800000000, -0.0004238700000000, 0.0005578700000000 ] - [ 0.0163796100000000, 0.0022912800000000, 0.0196420200000000 ] - [ 0.0012781500000000, 0.0013652300000000, 0.0003483300000000 ] - [ -0.0002033000000000, 0.0002826400000000, -0.0008374100000000 ] - [ 0.0005681600000000, 0.0003132300000000, -0.0002598200000000 ] - [ -0.0002563200000000, 0.0002486700000000, 0.0003892200000000 ] - [ 0.0275460600000000, 0.0032525400000000, -0.0033924500000000 ] - [ -0.0013223500000000, 0.0007195900000000, 0.0020214000000000 ] - [ 0.0000528800000000, -0.0001132500000000, -0.0003702500000000 ] - [ 0.0000814200000000, 0.0000989800000000, -0.0002432600000000 ] - [ 0.0001164100000000, -0.0001244100000000, 0.0001056900000000 ] - [ -0.0002725500000000, -0.0006842900000000, -0.0001358300000000 ] - [ -0.0003419200000000, 0.0005788200000000, -0.0000968000000000 ] - [ -0.0230908400000000, -0.0060855000000000, -0.0096273200000000 ]- atom: 47 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001596400000000, 0.0000044300000000, 0.0001380300000000 ] - [ 0.0007060400000000, -0.0025116500000000, -0.0008508600000000 ] - [ 0.0001390400000000, -0.0000772600000000, 0.0000215400000000 ] - [ 0.0003644700000000, -0.0014974900000000, -0.0003728700000000 ] - [ -0.0006421900000000, 0.0024838400000000, 0.0010469000000000 ] - [ 0.0002492800000000, -0.0001853800000000, 0.0001827100000000 ] - [ -0.0005003400000000, 0.0009075300000000, 0.0011847500000000 ] - [ -0.0001800600000000, 0.0002146800000000, 0.0002279200000000 ] - [ 0.0005259200000000, -0.0003254700000000, 0.0001407000000000 ] - [ 0.0010973300000000, -0.0025431300000000, 0.0005203300000000 ] - [ 0.0000236400000000, 0.0003086000000000, 0.0000732000000000 ] - [ 0.0000080900000000, 0.0003065500000000, 0.0001480600000000 ] - [ -0.0000679000000000, 0.0000933000000000, 0.0000076500000000 ] - [ 0.0010479700000000, 0.0024228200000000, -0.0000086500000000 ] - [ 0.0001301500000000, -0.0000688600000000, 0.0000242900000000 ] - [ -0.0000672200000000, 0.0001980000000000, -0.0000319700000000 ] - [ 0.0000936100000000, -0.0012912600000000, 0.0006254700000000 ] - [ 0.0001497800000000, -0.0002886500000000, -0.0004412200000000 ] - [ 0.0003080200000000, 0.0001481500000000, -0.0003020400000000 ] - [ -0.0001780000000000, 0.0002049200000000, 0.0001883200000000 ] - [ -0.0013311400000000, -0.0030880800000000, 0.0000824100000000 ] - [ -0.0015827200000000, 0.0019285300000000, 0.0006370000000000 ] - [ -0.0000799900000000, 0.0003083600000000, 0.0000227000000000 ] - [ 0.0000486700000000, 0.0003342700000000, 0.0000331600000000 ] - [ 0.0004019500000000, -0.0001521300000000, 0.0003350700000000 ] - [ 0.0003403500000000, 0.0000136100000000, 0.0004887600000000 ] - [ 0.0003407000000000, -0.0000871800000000, 0.0000140400000000 ] - [ 0.0023728400000000, 0.0037630800000000, -0.0020580400000000 ] - [ 0.0003654300000000, -0.0000870300000000, 0.0001896200000000 ] - [ -0.0007538100000000, -0.0021896500000000, -0.0017202700000000 ] - [ -0.0017288800000000, 0.0015389000000000, 0.0002580100000000 ] - [ -0.0674667200000000, -0.0854658200000000, -0.0286262300000000 ] - [ 0.0001922200000000, 0.0006173000000000, -0.0002646800000000 ] - [ -0.0003453800000000, 0.0006888500000000, 0.0004450000000000 ] - [ -0.0004155700000000, 0.0001324700000000, 0.0028653400000000 ] - [ 0.0018874600000000, 0.0000976800000000, 0.0011225000000000 ] - [ 0.0002876600000000, 0.0006662500000000, -0.0002966400000000 ] - [ -0.0001368500000000, 0.0005963900000000, 0.0002817100000000 ] - [ 0.0003368900000000, -0.0001424100000000, -0.0000205300000000 ] - [ 0.0038331900000000, -0.0037408500000000, -0.0030568600000000 ] - [ 0.0001026400000000, -0.0004718800000000, -0.0001751800000000 ] - [ -0.0011027400000000, -0.0054801300000000, -0.0023837000000000 ] - [ -0.0002973900000000, 0.0006028800000000, -0.0003464100000000 ] - [ -0.0004877100000000, 0.0008988800000000, 0.0000526700000000 ] - [ 0.0001450300000000, -0.0004928500000000, 0.0000640300000000 ] - [ -0.0006457900000000, -0.0013003800000000, 0.0001743800000000 ] - [ 0.0894001200000000, 0.0964385900000000, 0.0339063000000000 ] - [ -0.0001009600000000, 0.0000703700000000, -0.0007517000000000 ] - [ 0.0009151800000000, 0.0009492200000000, -0.0003130400000000 ] - [ -0.0002868300000000, 0.0002448000000000, 0.0002450100000000 ] - [ -0.0039608500000000, -0.0021266600000000, -0.0002507300000000 ] - [ -0.0007854800000000, -0.0002328800000000, 0.0005608900000000 ] - [ -0.0002707800000000, 0.0000584200000000, 0.0000862400000000 ] - [ 0.0001463100000000, 0.0000618500000000, -0.0004413400000000 ] - [ 0.0001073800000000, -0.0001450300000000, -0.0000270900000000 ] - [ -0.0006485700000000, -0.0005544000000000, -0.0002591300000000 ] - [ -0.0003895800000000, 0.0001204200000000, -0.0000820600000000 ] - [ 0.0015867300000000, -0.0019080800000000, 0.0001065500000000 ] - [ -0.0001227100000000, -0.0004071000000000, -0.0000125500000000 ] - [ -0.0027820500000000, 0.0024212900000000, 0.0015075900000000 ] - [ -0.0003015900000000, 0.0005813500000000, -0.0002184900000000 ] - [ 0.0002494100000000, 0.0004796300000000, 0.0032663000000000 ] - [ 0.0006591000000000, -0.0007124000000000, -0.0001997200000000 ] - [ -0.0168510900000000, -0.0034819500000000, -0.0197461200000000 ] - [ -0.0018336800000000, -0.0018235700000000, 0.0003529900000000 ] - [ 0.0007347300000000, -0.0007421200000000, 0.0001376300000000 ] - [ -0.0000455500000000, 0.0001458700000000, -0.0004464800000000 ] - [ -0.0002714900000000, 0.0002096300000000, 0.0003121000000000 ] - [ -0.0269670800000000, -0.0034922400000000, 0.0026812400000000 ] - [ 0.0010463500000000, -0.0009041300000000, -0.0014074800000000 ] - [ -0.0003421000000000, 0.0003036400000000, 0.0009961700000000 ] - [ 0.0002084700000000, 0.0000898700000000, -0.0003842200000000 ] - [ 0.0001263900000000, -0.0001550800000000, 0.0000149100000000 ] - [ 0.0000298600000000, 0.0004095200000000, 0.0000144900000000 ] - [ 0.0001014100000000, -0.0003004400000000, -0.0000258600000000 ] - [ 0.0233206400000000, 0.0064088700000000, 0.0097375000000000 ]- atom: 47 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ -0.0000172500000000, 0.0000099100000000, -0.0016992800000000 ] - [ -0.0019341100000000, 0.0001876600000000, 0.0081006000000000 ] - [ -0.0000036400000000, -0.0001468500000000, -0.0012009700000000 ] - [ -0.0013708400000000, 0.0007828000000000, -0.0025945800000000 ] - [ 0.0030542100000000, -0.0018000900000000, 0.0075714000000000 ] - [ -0.0001834900000000, -0.0002525900000000, -0.0017947000000000 ] - [ 0.0008712100000000, -0.0002258000000000, -0.0031401000000000 ] - [ -0.0002040100000000, 0.0002753400000000, -0.0011503400000000 ] - [ -0.0008496800000000, -0.0002662000000000, 0.0007634000000000 ] - [ -0.0001746500000000, -0.0012020800000000, 0.0038906000000000 ] - [ -0.0000868900000000, 0.0002666100000000, -0.0012286600000000 ] - [ -0.0001707100000000, 0.0003329300000000, -0.0013966000000000 ] - [ -0.0003066400000000, 0.0000184400000000, -0.0008164300000000 ] - [ -0.0028686200000000, 0.0005160100000000, 0.0012521400000000 ] - [ 0.0001296500000000, -0.0001248800000000, -0.0012851100000000 ] - [ 0.0006339700000000, -0.0002150400000000, 0.0007774600000000 ] - [ -0.0025450400000000, -0.0008663000000000, 0.0019999000000000 ] - [ 0.0005436500000000, -0.0001128100000000, -0.0005005000000000 ] - [ -0.0001082400000000, 0.0003445500000000, -0.0001684300000000 ] - [ -0.0000932500000000, 0.0002821300000000, -0.0010702300000000 ] - [ 0.0017506600000000, -0.0003484300000000, 0.0016854800000000 ] - [ 0.0012885300000000, -0.0002597800000000, 0.0032852000000000 ] - [ -0.0000336100000000, 0.0002792000000000, -0.0013787100000000 ] - [ 0.0001460000000000, 0.0003393500000000, -0.0011324700000000 ] - [ 0.0003299400000000, -0.0001256900000000, -0.0035746800000000 ] - [ -0.0023116500000000, 0.0008359800000000, -0.0027598500000000 ] - [ -0.0050342200000000, 0.0016954300000000, -0.0031513700000000 ] - [ -0.0043291900000000, -0.0017963400000000, 0.0074501700000000 ] - [ 0.0005683800000000, -0.0003054200000000, -0.0032610100000000 ] - [ 0.0014779500000000, -0.0009081800000000, -0.0044351500000000 ] - [ 0.0031656500000000, -0.0009816500000000, -0.0032286300000000 ] - [ 0.1448932400000000, 0.0440939200000000, 0.1225496600000000 ] - [ 0.0009406500000000, 0.0010102800000000, -0.0011371100000000 ] - [ 0.0001680900000000, 0.0003745300000000, -0.0004514600000000 ] - [ 0.0017555300000000, -0.0021580500000000, -0.0018673600000000 ] - [ -0.0037026500000000, -0.0010791300000000, 0.0011365700000000 ] - [ 0.0008714500000000, 0.0010105800000000, -0.0010408900000000 ] - [ 0.0005155000000000, 0.0002502400000000, -0.0004323100000000 ] - [ -0.0014943000000000, -0.0011579700000000, 0.0010282500000000 ] - [ -0.0005081900000000, -0.0004223700000000, 0.0008885900000000 ] - [ -0.0005095000000000, -0.0005157200000000, 0.0016256800000000 ] - [ 0.0018378200000000, 0.0000435500000000, 0.0015383100000000 ] - [ -0.0004110000000000, 0.0000280800000000, 0.0022422800000000 ] - [ 0.0022144200000000, 0.0007932400000000, 0.0011889600000000 ] - [ 0.0010970500000000, -0.0014866100000000, 0.0023802300000000 ] - [ 0.0010669400000000, -0.0017189400000000, -0.0039534600000000 ] - [ -0.1839402000000000, -0.0548434400000000, -0.1449296600000000 ] - [ 0.0039021300000000, -0.0006993200000000, 0.0037293200000000 ] - [ -0.0001487900000000, 0.0000461700000000, 0.0015678800000000 ] - [ 0.0001781500000000, 0.0001224500000000, 0.0019582300000000 ] - [ 0.0060880400000000, 0.0029229800000000, -0.0049495000000000 ] - [ 0.0018478000000000, -0.0002898800000000, 0.0004902100000000 ] - [ -0.0001069800000000, -0.0002625000000000, 0.0020014800000000 ] - [ -0.0004328600000000, 0.0004610100000000, 0.0017413000000000 ] - [ 0.0002752000000000, 0.0000849300000000, 0.0015569200000000 ] - [ 0.0015646600000000, -0.0006071400000000, 0.0017700100000000 ] - [ 0.0014218900000000, 0.0005585200000000, 0.0009666200000000 ] - [ 0.0009075100000000, 0.0002470500000000, -0.0035866200000000 ] - [ -0.0007472500000000, -0.0004198800000000, 0.0013853800000000 ] - [ 0.0013559400000000, 0.0006289000000000, -0.0019893800000000 ] - [ -0.0004713100000000, 0.0000695600000000, 0.0018884500000000 ] - [ -0.0018898500000000, 0.0006649700000000, 0.0033575800000000 ] - [ -0.0006093400000000, -0.0009598200000000, 0.0025408900000000 ] - [ 0.0228245200000000, 0.0205918900000000, 0.0144505500000000 ] - [ 0.0023470400000000, 0.0001127300000000, -0.0020100000000000 ] - [ -0.0012036400000000, 0.0003458400000000, -0.0004617600000000 ] - [ 0.0012692800000000, 0.0003897000000000, 0.0007073600000000 ] - [ -0.0000571900000000, 0.0001909300000000, 0.0018074100000000 ] - [ -0.0100995900000000, -0.0047115300000000, -0.0139639700000000 ] - [ -0.0037127800000000, 0.0020879700000000, 0.0037968500000000 ] - [ -0.0013839700000000, -0.0002427300000000, 0.0026500100000000 ] - [ -0.0005237500000000, 0.0004784400000000, 0.0016975800000000 ] - [ 0.0002460700000000, 0.0000798200000000, 0.0014549700000000 ] - [ -0.0013564300000000, 0.0001547300000000, 0.0008628000000000 ] - [ -0.0011031800000000, 0.0001277100000000, 0.0017475500000000 ] - [ 0.0234897700000000, -0.0026239500000000, -0.0037429600000000 ]- atom: 47 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0002408600000000, 0.0001572300000000, 0.0017609300000000 ] - [ 0.0020291800000000, -0.0000236900000000, -0.0080803300000000 ] - [ 0.0002607600000000, -0.0000193900000000, 0.0011422400000000 ] - [ 0.0011078800000000, -0.0009451700000000, 0.0026569400000000 ] - [ -0.0034143300000000, 0.0013511500000000, -0.0072963200000000 ] - [ 0.0005344400000000, -0.0001814300000000, 0.0015232700000000 ] - [ -0.0005201700000000, 0.0006613700000000, 0.0028628000000000 ] - [ -0.0001452600000000, 0.0001593000000000, 0.0014245900000000 ] - [ 0.0009005400000000, -0.0003502000000000, -0.0007375700000000 ] - [ -0.0000952200000000, 0.0006769500000000, -0.0040233800000000 ] - [ 0.0000418000000000, 0.0003489500000000, 0.0011958800000000 ] - [ 0.0002162400000000, 0.0002803100000000, 0.0014292600000000 ] - [ 0.0000506700000000, 0.0001486300000000, 0.0008726300000000 ] - [ 0.0031259100000000, -0.0003479900000000, -0.0012914700000000 ] - [ 0.0001266000000000, -0.0000416000000000, 0.0012269700000000 ] - [ -0.0008895400000000, 0.0000476900000000, -0.0007151800000000 ] - [ 0.0022067000000000, 0.0004291900000000, -0.0017207600000000 ] - [ -0.0001955300000000, -0.0003224100000000, 0.0002218300000000 ] - [ 0.0004566400000000, 0.0000913100000000, -0.0000999200000000 ] - [ -0.0002564400000000, 0.0001527100000000, 0.0013441600000000 ] - [ -0.0016012000000000, -0.0001295600000000, -0.0020296400000000 ] - [ -0.0013295400000000, -0.0003400200000000, -0.0033343000000000 ] - [ -0.0000108000000000, 0.0003362800000000, 0.0013452800000000 ] - [ -0.0001001700000000, 0.0002740200000000, 0.0011653800000000 ] - [ 0.0004514100000000, -0.0001417500000000, 0.0037658000000000 ] - [ 0.0015226500000000, -0.0010997600000000, 0.0025760600000000 ] - [ 0.0042778900000000, -0.0014363700000000, 0.0029619500000000 ] - [ 0.0051215600000000, 0.0020840300000000, -0.0072683900000000 ] - [ 0.0002128000000000, 0.0000387000000000, 0.0034504800000000 ] - [ -0.0022552600000000, 0.0006392600000000, 0.0042474100000000 ] - [ -0.0039668100000000, 0.0012537500000000, 0.0030318000000000 ] - [ -0.1386492500000000, -0.0417562400000000, -0.1214758900000000 ] - [ -0.0003862100000000, 0.0003052600000000, 0.0004879000000000 ] - [ -0.0007234000000000, 0.0009413800000000, 0.0011002700000000 ] - [ -0.0023159300000000, 0.0008579300000000, 0.0025207400000000 ] - [ 0.0042717500000000, -0.0002287300000000, -0.0017909500000000 ] - [ -0.0003175400000000, 0.0003047600000000, 0.0003920600000000 ] - [ -0.0010701500000000, 0.0010655400000000, 0.0010816900000000 ] - [ 0.0009513900000000, -0.0001493600000000, -0.0003871600000000 ] - [ 0.0011003900000000, -0.0009222900000000, -0.0015705800000000 ] - [ 0.0005097800000000, -0.0004129100000000, -0.0016252700000000 ] - [ -0.0018486400000000, 0.0008698400000000, -0.0015436400000000 ] - [ -0.0002017300000000, 0.0011029500000000, -0.0025963900000000 ] - [ -0.0015981300000000, 0.0003336400000000, -0.0008452500000000 ] - [ -0.0004897400000000, 0.0003592200000000, -0.0020286000000000 ] - [ -0.0016809400000000, 0.0005855000000000, 0.0035971800000000 ] - [ 0.1778089000000000, 0.0517955400000000, 0.1449992100000000 ] - [ -0.0033873300000000, 0.0002391300000000, -0.0044481900000000 ] - [ 0.0006830200000000, 0.0004145400000000, -0.0022651700000000 ] - [ -0.0007127600000000, 0.0003393600000000, -0.0012589100000000 ] - [ -0.0058247700000000, -0.0031224900000000, 0.0043266600000000 ] - [ -0.0021573000000000, 0.0001077700000000, 0.0001494800000000 ] - [ -0.0001848900000000, 0.0004475300000000, -0.0013724100000000 ] - [ 0.0007270100000000, -0.0002757800000000, -0.0023740000000000 ] - [ -0.0000280500000000, -0.0003576900000000, -0.0014351600000000 ] - [ -0.0018053900000000, 0.0003371800000000, -0.0018931100000000 ] - [ -0.0016785800000000, -0.0002874600000000, -0.0010880600000000 ] - [ -0.0006487000000000, 0.0000138700000000, 0.0037088700000000 ] - [ 0.0007471500000000, -0.0005091200000000, -0.0013862700000000 ] - [ -0.0013853800000000, 0.0003160500000000, 0.0020113900000000 ] - [ -0.0001397500000000, 0.0010612900000000, -0.0022401100000000 ] - [ 0.0024931500000000, 0.0004597800000000, -0.0030050700000000 ] - [ 0.0012261700000000, -0.0001717300000000, -0.0021880300000000 ] - [ -0.0230351400000000, -0.0212129100000000, -0.0144639000000000 ] - [ -0.0029023100000000, -0.0005863400000000, 0.0027035900000000 ] - [ 0.0017500600000000, -0.0008127100000000, -0.0002266500000000 ] - [ -0.0007324800000000, 0.0000721000000000, -0.0014089400000000 ] - [ -0.0004779400000000, 0.0002701000000000, -0.0011085400000000 ] - [ 0.0101749000000000, 0.0044213700000000, 0.0133226900000000 ] - [ 0.0034371100000000, -0.0022871000000000, -0.0031773300000000 ] - [ 0.0010892300000000, 0.0004283400000000, -0.0020189000000000 ] - [ 0.0008182700000000, -0.0002944500000000, -0.0023301100000000 ] - [ 0.0000020700000000, -0.0003529200000000, -0.0013313800000000 ] - [ 0.0011047500000000, -0.0004242100000000, -0.0009883100000000 ] - [ 0.0008617400000000, 0.0001469300000000, -0.0018728000000000 ] - [ -0.0229969300000000, 0.0028160500000000, 0.0037349200000000 ]- atom: 51 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ -0.0003139200000000, 0.0000962900000000, 0.0009560600000000 ] - [ 0.0024458800000000, -0.0012299700000000, -0.0038586000000000 ] - [ 0.0002324900000000, -0.0000441100000000, 0.0003109900000000 ] - [ -0.0010520600000000, 0.0000528000000000, -0.0001183300000000 ] - [ -0.0038112400000000, 0.0015831200000000, -0.0042437200000000 ] - [ 0.0009003700000000, -0.0003015400000000, 0.0022081200000000 ] - [ -0.0000633600000000, 0.0001784000000000, -0.0003929600000000 ] - [ -0.0001481900000000, 0.0002045800000000, 0.0006411200000000 ] - [ 0.0061397200000000, 0.0012329100000000, -0.0001821600000000 ] - [ 0.0053157000000000, 0.0040074400000000, -0.0016441200000000 ] - [ -0.0000122600000000, 0.0003035800000000, 0.0006473700000000 ] - [ -0.0001872500000000, 0.0003161000000000, 0.0005531700000000 ] - [ 0.0000210400000000, 0.0000745400000000, -0.0001107400000000 ] - [ -0.0031182800000000, 0.0001585700000000, 0.0013995100000000 ] - [ 0.0000688200000000, -0.0000769000000000, 0.0005605800000000 ] - [ 0.0013739600000000, -0.0009179400000000, 0.0004250500000000 ] - [ -0.0017321100000000, 0.0006898300000000, 0.0020416500000000 ] - [ -0.0003687400000000, -0.0002612100000000, -0.0007803300000000 ] - [ 0.0001938200000000, 0.0007630400000000, 0.0015642600000000 ] - [ -0.0002241900000000, 0.0001856800000000, 0.0006144400000000 ] - [ -0.0023215700000000, 0.0007600500000000, 0.0006464300000000 ] - [ -0.0044050400000000, 0.0001728600000000, -0.0019153100000000 ] - [ -0.0000108500000000, 0.0003382000000000, 0.0003289600000000 ] - [ 0.0002744100000000, 0.0002691400000000, 0.0004683900000000 ] - [ 0.0002983000000000, -0.0001690100000000, 0.0017842900000000 ] - [ -0.0014895700000000, 0.0001788100000000, 0.0026396000000000 ] - [ 0.0055867500000000, -0.0013093700000000, 0.0010052900000000 ] - [ 0.1129985600000000, 0.0541164500000000, -0.0667808000000000 ] - [ 0.0004266400000000, -0.0000678800000000, 0.0011595300000000 ] - [ 0.0004870900000000, -0.0009924400000000, -0.0007537300000000 ] - [ -0.0053525100000000, 0.0016563000000000, 0.0015704200000000 ] - [ -0.0095610100000000, -0.0010654800000000, -0.0035643600000000 ] - [ 0.0000581100000000, 0.0005081400000000, -0.0001005200000000 ] - [ -0.0007988900000000, 0.0008745500000000, 0.0007260300000000 ] - [ -0.0046505200000000, -0.0061474400000000, 0.0025326200000000 ] - [ -0.0115453300000000, 0.0081056800000000, 0.0134528700000000 ] - [ -0.0000019300000000, 0.0005320100000000, 0.0000547300000000 ] - [ -0.0001928300000000, 0.0006981100000000, 0.0005192400000000 ] - [ 0.0015018000000000, 0.0001893800000000, -0.0021086100000000 ] - [ -0.0024101700000000, -0.0004018900000000, 0.0004316800000000 ] - [ 0.0004588800000000, -0.0005344000000000, -0.0005382600000000 ] - [ 0.0273271800000000, -0.0149685200000000, -0.0185162600000000 ] - [ -0.0002548400000000, 0.0008338600000000, -0.0013779700000000 ] - [ 0.0011421000000000, 0.0003332800000000, -0.0020108300000000 ] - [ -0.0009159800000000, -0.0002262900000000, -0.0004578200000000 ] - [ -0.0053455300000000, 0.0034622300000000, -0.0193614500000000 ] - [ 0.0097840300000000, 0.0038787500000000, 0.0041204800000000 ] - [ -0.0024238100000000, 0.0009442100000000, -0.0033808200000000 ] - [ 0.0002946400000000, 0.0003587300000000, -0.0003075500000000 ] - [ -0.0004054500000000, 0.0002924000000000, -0.0002917200000000 ] - [ -0.1452349600000000, -0.0791640800000000, 0.1010953800000000 ] - [ -0.0037526900000000, 0.0005081100000000, 0.0019941600000000 ] - [ 0.0006803000000000, 0.0003527600000000, -0.0010386000000000 ] - [ 0.0004721500000000, -0.0001022300000000, -0.0013007100000000 ] - [ 0.0001013100000000, -0.0002230100000000, -0.0006288700000000 ] - [ 0.0007591000000000, -0.0002520100000000, -0.0008544000000000 ] - [ -0.0019106600000000, -0.0002475800000000, 0.0001750500000000 ] - [ -0.0144000600000000, -0.0068314600000000, 0.0059313900000000 ] - [ 0.0000006400000000, -0.0003812200000000, -0.0006523800000000 ] - [ 0.0032570400000000, -0.0013639400000000, 0.0029217800000000 ] - [ -0.0002403300000000, 0.0007272300000000, -0.0007737400000000 ] - [ -0.0003913700000000, 0.0007621500000000, 0.0015706400000000 ] - [ 0.0013183400000000, -0.0005816500000000, -0.0008926000000000 ] - [ 0.0019943200000000, 0.0001422400000000, 0.0018147800000000 ] - [ 0.0237378200000000, 0.0267094800000000, -0.0156546400000000 ] - [ 0.0029400800000000, -0.0008657800000000, 0.0010855800000000 ] - [ 0.0002756400000000, 0.0004252500000000, -0.0016096700000000 ] - [ -0.0003841500000000, 0.0002300200000000, -0.0002032600000000 ] - [ 0.0063690800000000, 0.0011583800000000, -0.0000825400000000 ] - [ 0.0049047000000000, 0.0006825900000000, -0.0024859900000000 ] - [ -0.0005709200000000, 0.0001040800000000, 0.0002910600000000 ] - [ 0.0003134100000000, -0.0000020000000000, -0.0009207100000000 ] - [ 0.0000435100000000, -0.0002112100000000, -0.0003649800000000 ] - [ -0.0010229100000000, 0.0000713200000000, -0.0000587900000000 ] - [ 0.0017139200000000, 0.0002550000000000, -0.0011353800000000 ] - [ 0.0048138000000000, -0.0015380500000000, 0.0012115300000000 ]- atom: 51 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ 0.0000587300000000, 0.0000694700000000, -0.0008915400000000 ] - [ -0.0021353400000000, 0.0013930800000000, 0.0038182400000000 ] - [ 0.0000235700000000, -0.0001210200000000, -0.0003660500000000 ] - [ 0.0007902000000000, -0.0002178100000000, 0.0001689200000000 ] - [ 0.0034711000000000, -0.0020053100000000, 0.0045032600000000 ] - [ -0.0005355400000000, -0.0001352800000000, -0.0024829300000000 ] - [ 0.0004207900000000, 0.0002555800000000, 0.0001056600000000 ] - [ -0.0002060300000000, 0.0002296900000000, -0.0003547500000000 ] - [ -0.0062398000000000, -0.0019201600000000, 0.0000011600000000 ] - [ -0.0053445500000000, -0.0045520400000000, 0.0015580500000000 ] - [ -0.0000317700000000, 0.0003124000000000, -0.0006744000000000 ] - [ 0.0002299000000000, 0.0002975700000000, -0.0005171300000000 ] - [ -0.0002805400000000, 0.0000912700000000, 0.0001700400000000 ] - [ 0.0033605200000000, 0.0000031300000000, -0.0014711200000000 ] - [ 0.0001879300000000, -0.0000880400000000, -0.0006116900000000 ] - [ -0.0016196400000000, 0.0007511700000000, -0.0003426100000000 ] - [ 0.0013378700000000, -0.0011275500000000, -0.0017745600000000 ] - [ 0.0007186900000000, -0.0001727200000000, 0.0005020000000000 ] - [ 0.0001575100000000, -0.0003237700000000, -0.0018274100000000 ] - [ -0.0001314700000000, 0.0002476700000000, -0.0003272000000000 ] - [ 0.0023592100000000, -0.0013676000000000, -0.0006116500000000 ] - [ 0.0043572800000000, -0.0007899500000000, 0.0018834300000000 ] - [ -0.0000316300000000, 0.0002781600000000, -0.0003571700000000 ] - [ -0.0002293500000000, 0.0003446900000000, -0.0004299300000000 ] - [ 0.0004836200000000, -0.0000978300000000, -0.0015803100000000 ] - [ 0.0006938400000000, -0.0004487500000000, -0.0028183500000000 ] - [ -0.0063367200000000, 0.0015691000000000, -0.0011995000000000 ] - [ -0.1129451300000000, -0.0560577000000000, 0.0695442100000000 ] - [ 0.0003527000000000, -0.0001997800000000, -0.0009562600000000 ] - [ -0.0012545700000000, 0.0007120200000000, 0.0005682300000000 ] - [ 0.0045511200000000, -0.0013848300000000, -0.0017412300000000 ] - [ 0.0103357400000000, 0.0013389500000000, 0.0037188000000000 ] - [ 0.0004942900000000, 0.0008060800000000, -0.0005458400000000 ] - [ 0.0002414000000000, 0.0004421400000000, -0.0000748600000000 ] - [ 0.0040901700000000, 0.0048048600000000, -0.0018878700000000 ] - [ 0.0121641000000000, -0.0093951500000000, -0.0140595300000000 ] - [ 0.0005533400000000, 0.0007819900000000, -0.0007001400000000 ] - [ -0.0003634300000000, 0.0006182400000000, 0.0001326500000000 ] - [ -0.0020682600000000, -0.0015041100000000, 0.0027592300000000 ] - [ 0.0029607600000000, -0.0009071300000000, -0.0010774600000000 ] - [ -0.0004563400000000, -0.0003936700000000, 0.0005340800000000 ] - [ -0.0268960600000000, 0.0155063800000000, 0.0181583000000000 ] - [ -0.0003582300000000, 0.0003025600000000, 0.0010112300000000 ] - [ -0.0005161700000000, 0.0007972300000000, 0.0023655300000000 ] - [ 0.0015199800000000, -0.0009063500000000, 0.0008136400000000 ] - [ 0.0049250500000000, -0.0045759100000000, 0.0190427000000000 ] - [ -0.0102560400000000, -0.0042930100000000, -0.0033965700000000 ] - [ 0.0029388100000000, -0.0014018600000000, 0.0026652500000000 ] - [ 0.0002313300000000, 0.0001018100000000, -0.0003941800000000 ] - [ -0.0001261400000000, 0.0001675000000000, 0.0009888400000000 ] - [ 0.1461077900000000, 0.0819017000000000, -0.1038620300000000 ] - [ 0.0034577600000000, -0.0006860500000000, -0.0013501200000000 ] - [ -0.0009666300000000, -0.0001639300000000, 0.0016591400000000 ] - [ -0.0001798600000000, 0.0002887000000000, 0.0006655400000000 ] - [ 0.0001410000000000, -0.0000547600000000, 0.0007445100000000 ] - [ -0.0009934900000000, -0.0000247500000000, 0.0007303500000000 ] - [ 0.0016613200000000, 0.0005252700000000, -0.0002933400000000 ] - [ 0.0146607200000000, 0.0072710600000000, -0.0059528900000000 ] - [ 0.0000007900000000, -0.0005470400000000, 0.0006457000000000 ] - [ -0.0032608400000000, 0.0022976500000000, -0.0029356500000000 ] - [ -0.0003679000000000, 0.0004086500000000, 0.0004084900000000 ] - [ 0.0009910400000000, 0.0003708100000000, -0.0012098500000000 ] - [ -0.0007035000000000, -0.0005502400000000, 0.0012387700000000 ] - [ -0.0026063900000000, -0.0012691100000000, -0.0021473100000000 ] - [ -0.0247762200000000, -0.0277624600000000, 0.0165986600000000 ] - [ -0.0023984900000000, 0.0004040700000000, -0.0017899900000000 ] - [ 0.0002623100000000, 0.0000388600000000, 0.0008994900000000 ] - [ -0.0001467900000000, 0.0002289000000000, 0.0008991100000000 ] - [ -0.0060690600000000, -0.0013477400000000, -0.0005384300000000 ] - [ -0.0051746400000000, -0.0008632800000000, 0.0030955700000000 ] - [ 0.0002775900000000, 0.0000856300000000, 0.0003315400000000 ] - [ -0.0000203400000000, 0.0001871200000000, 0.0002856100000000 ] - [ 0.0002017800000000, -0.0000660700000000, 0.0004833200000000 ] - [ 0.0007650900000000, -0.0003370100000000, -0.0000743700000000 ] - [ -0.0019525700000000, 0.0000199200000000, 0.0010018400000000 ] - [ -0.0045573000000000, 0.0018086700000000, -0.0010748800000000 ]- atom: 51 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004752000000000, 0.0001220900000000, 0.0002589900000000 ] - [ -0.0005301200000000, -0.0026356600000000, -0.0043179800000000 ] - [ 0.0002078800000000, -0.0000551300000000, 0.0004010200000000 ] - [ -0.0002626000000000, -0.0000835800000000, -0.0000180300000000 ] - [ 0.0008101200000000, 0.0013965200000000, -0.0001751300000000 ] - [ -0.0003038300000000, 0.0000065300000000, -0.0001631900000000 ] - [ 0.0003066600000000, 0.0002197800000000, -0.0000200500000000 ] - [ -0.0002121000000000, 0.0001868700000000, 0.0005226100000000 ] - [ 0.0023293000000000, 0.0032071200000000, 0.0002976800000000 ] - [ 0.0029304600000000, 0.0050839700000000, -0.0037152900000000 ] - [ -0.0000264600000000, 0.0003154400000000, 0.0002925700000000 ] - [ 0.0000124900000000, 0.0002946000000000, 0.0003030600000000 ] - [ 0.0001732800000000, 0.0001022700000000, 0.0003218500000000 ] - [ -0.0009275000000000, 0.0002853200000000, 0.0008077200000000 ] - [ 0.0000772900000000, -0.0000891600000000, 0.0001250800000000 ] - [ -0.0001814700000000, 0.0008141600000000, 0.0017974500000000 ] - [ 0.0023192300000000, -0.0033982000000000, -0.0024969200000000 ] - [ 0.0005156900000000, -0.0002573800000000, 0.0000982800000000 ] - [ 0.0001221500000000, -0.0000194700000000, 0.0000728200000000 ] - [ -0.0001531300000000, 0.0002224100000000, 0.0003527300000000 ] - [ -0.0006053300000000, -0.0009662100000000, 0.0000595700000000 ] - [ -0.0007922100000000, 0.0005357600000000, -0.0011161100000000 ] - [ 0.0000064700000000, 0.0003167500000000, 0.0002958700000000 ] - [ 0.0000407500000000, 0.0003074700000000, 0.0003958800000000 ] - [ 0.0002410700000000, -0.0001607100000000, 0.0009930800000000 ] - [ -0.0006384600000000, 0.0004013500000000, 0.0011247400000000 ] - [ 0.0008012000000000, -0.0010194800000000, 0.0026302100000000 ] - [ 0.0614855400000000, 0.1302816000000000, -0.0837650400000000 ] - [ 0.0005147600000000, -0.0000677400000000, 0.0009019100000000 ] - [ 0.0000918100000000, -0.0007970000000000, 0.0002976800000000 ] - [ -0.0000513600000000, -0.0002320700000000, -0.0004533500000000 ] - [ -0.0027464500000000, -0.0011236900000000, -0.0020292400000000 ] - [ 0.0001485100000000, 0.0005788000000000, -0.0001465200000000 ] - [ -0.0004658300000000, 0.0007587300000000, 0.0005092100000000 ] - [ -0.0004132100000000, 0.0021352700000000, 0.0003295200000000 ] - [ 0.0012541200000000, 0.0112082800000000, -0.0030816900000000 ] - [ 0.0001099200000000, 0.0005718900000000, -0.0001400900000000 ] - [ -0.0004157100000000, 0.0007295500000000, 0.0005057900000000 ] - [ 0.0008354900000000, -0.0019180600000000, 0.0009114500000000 ] - [ 0.0008477800000000, -0.0014848800000000, -0.0015536400000000 ] - [ 0.0001619500000000, -0.0004796800000000, -0.0003481800000000 ] - [ -0.0087641200000000, -0.0016549500000000, 0.0061532600000000 ] - [ -0.0001292600000000, 0.0006701000000000, -0.0007774200000000 ] - [ 0.0008877700000000, 0.0005397800000000, -0.0009108200000000 ] - [ 0.0002041000000000, -0.0000947600000000, -0.0008752900000000 ] - [ -0.0041137000000000, -0.0108433000000000, 0.0089945500000000 ] - [ 0.0052847900000000, 0.0017957900000000, 0.0021693200000000 ] - [ 0.0007930000000000, 0.0005861400000000, -0.0027283900000000 ] - [ -0.0000319700000000, 0.0002671200000000, -0.0006461300000000 ] - [ -0.0002805000000000, 0.0002340200000000, -0.0000400900000000 ] - [ -0.0799718200000000, -0.1756692800000000, 0.1162378300000000 ] - [ -0.0007372600000000, 0.0020854600000000, -0.0004436100000000 ] - [ 0.0001202100000000, 0.0001491100000000, -0.0003233400000000 ] - [ 0.0003433300000000, 0.0000025900000000, -0.0008217000000000 ] - [ 0.0001866700000000, -0.0001551200000000, -0.0002574400000000 ] - [ -0.0000124600000000, -0.0003062700000000, -0.0003302100000000 ] - [ -0.0005864400000000, 0.0002074800000000, -0.0008925200000000 ] - [ 0.0020570600000000, 0.0307925600000000, -0.0266196100000000 ] - [ 0.0001583000000000, -0.0004471800000000, -0.0003530100000000 ] - [ -0.0032231300000000, 0.0016408100000000, -0.0000728900000000 ] - [ -0.0004191600000000, 0.0007004800000000, -0.0006703900000000 ] - [ 0.0000688700000000, 0.0001537700000000, 0.0002097000000000 ] - [ 0.0002231600000000, -0.0005778600000000, 0.0002525000000000 ] - [ 0.0000903500000000, 0.0002217800000000, 0.0009758800000000 ] - [ 0.0193319700000000, 0.0031879000000000, -0.0088733600000000 ] - [ -0.0000041500000000, -0.0000882000000000, -0.0000846700000000 ] - [ 0.0002997700000000, 0.0000246500000000, -0.0007079100000000 ] - [ -0.0004024800000000, 0.0002625600000000, 0.0000057600000000 ] - [ 0.0013925100000000, 0.0013841600000000, 0.0004341700000000 ] - [ -0.0009270900000000, -0.0006660800000000, 0.0010719300000000 ] - [ -0.0001333400000000, 0.0002867300000000, -0.0001024400000000 ] - [ 0.0002427200000000, 0.0000045500000000, -0.0007881200000000 ] - [ -0.0000129200000000, -0.0002317300000000, -0.0003210100000000 ] - [ -0.0006020700000000, 0.0005577000000000, -0.0007312700000000 ] - [ -0.0000737600000000, 0.0003269200000000, 0.0000425900000000 ] - [ 0.0015981300000000, -0.0006418400000000, 0.0007578300000000 ]- atom: 51 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002163400000000, 0.0000435500000000, -0.0002014400000000 ] - [ 0.0007958300000000, 0.0028534100000000, 0.0042744100000000 ] - [ 0.0000494600000000, -0.0001090800000000, -0.0004559000000000 ] - [ 0.0000019300000000, -0.0000810200000000, 0.0000743800000000 ] - [ -0.0011511900000000, -0.0018434200000000, 0.0004722300000000 ] - [ 0.0006558400000000, -0.0004390900000000, -0.0001263700000000 ] - [ 0.0000463800000000, 0.0002137400000000, -0.0002677700000000 ] - [ -0.0001429800000000, 0.0002466400000000, -0.0002360900000000 ] - [ -0.0022869600000000, -0.0037972800000000, -0.0002721800000000 ] - [ -0.0027269500000000, -0.0050349500000000, 0.0034672800000000 ] - [ -0.0000165100000000, 0.0003009600000000, -0.0003225400000000 ] - [ 0.0000297500000000, 0.0003199000000000, -0.0002690300000000 ] - [ -0.0004281300000000, 0.0000623500000000, -0.0002630700000000 ] - [ 0.0011715200000000, -0.0001211900000000, -0.0008655100000000 ] - [ 0.0001792200000000, -0.0000756400000000, -0.0001817200000000 ] - [ -0.0000626700000000, -0.0009973400000000, -0.0017439600000000 ] - [ -0.0026484800000000, 0.0029767600000000, 0.0027607200000000 ] - [ -0.0001583600000000, -0.0001756600000000, -0.0003796000000000 ] - [ 0.0002326100000000, 0.0004625600000000, -0.0003395800000000 ] - [ -0.0002006100000000, 0.0002117200000000, -0.0000682400000000 ] - [ 0.0006444600000000, 0.0003436800000000, -0.0000268100000000 ] - [ 0.0007487400000000, -0.0011463200000000, 0.0010839700000000 ] - [ -0.0000492700000000, 0.0003000700000000, -0.0003271600000000 ] - [ 0.0000048300000000, 0.0003063200000000, -0.0003630500000000 ] - [ 0.0005391300000000, -0.0001061700000000, -0.0007979300000000 ] - [ -0.0001487000000000, -0.0006754100000000, -0.0013094900000000 ] - [ -0.0015843100000000, 0.0012895100000000, -0.0027937500000000 ] - [ -0.0636852000000000, -0.1321157600000000, 0.0881887200000000 ] - [ 0.0002673700000000, -0.0001995700000000, -0.0007072900000000 ] - [ -0.0008746500000000, 0.0005356600000000, -0.0004905100000000 ] - [ -0.0007246300000000, 0.0004993600000000, 0.0002583900000000 ] - [ 0.0035220100000000, 0.0013884400000000, 0.0022228400000000 ] - [ 0.0004055600000000, 0.0007366200000000, -0.0005012800000000 ] - [ -0.0000909800000000, 0.0005578000000000, 0.0001410300000000 ] - [ -0.0001303000000000, -0.0034346300000000, 0.0003092100000000 ] - [ -0.0004440600000000, -0.0125784400000000, 0.0022952300000000 ] - [ 0.0004444800000000, 0.0007437500000000, -0.0005071800000000 ] - [ -0.0001381200000000, 0.0005865000000000, 0.0001436700000000 ] - [ -0.0013794000000000, 0.0005969700000000, -0.0002530600000000 ] - [ -0.0002898600000000, 0.0001655200000000, 0.0009022100000000 ] - [ -0.0001599800000000, -0.0004480700000000, 0.0003474700000000 ] - [ 0.0087416000000000, 0.0026627000000000, -0.0061458500000000 ] - [ -0.0004810400000000, 0.0004663000000000, 0.0004155500000000 ] - [ -0.0002768300000000, 0.0005962200000000, 0.0012695800000000 ] - [ 0.0004078100000000, -0.0010383300000000, 0.0012275800000000 ] - [ 0.0036129800000000, 0.0097514600000000, -0.0095615100000000 ] - [ -0.0057899800000000, -0.0022633800000000, -0.0014681200000000 ] - [ -0.0002547800000000, -0.0010407600000000, 0.0020061200000000 ] - [ 0.0005642100000000, 0.0001911800000000, -0.0000532700000000 ] - [ -0.0002455800000000, 0.0002243600000000, 0.0007425700000000 ] - [ 0.0827828400000000, 0.1771480000000000, -0.1212204200000000 ] - [ 0.0004448600000000, -0.0022599700000000, 0.0010453300000000 ] - [ -0.0004066200000000, 0.0000408200000000, 0.0009449100000000 ] - [ -0.0000538800000000, 0.0001861700000000, 0.0001951500000000 ] - [ 0.0000560600000000, -0.0001232400000000, 0.0003783800000000 ] - [ -0.0002237900000000, 0.0000307500000000, 0.0002039400000000 ] - [ 0.0003410400000000, 0.0000658100000000, 0.0007662600000000 ] - [ -0.0017841000000000, -0.0309937600000000, 0.0273633700000000 ] - [ -0.0001596100000000, -0.0004812200000000, 0.0003511700000000 ] - [ 0.0032025800000000, -0.0007100700000000, 0.0000610700000000 ] - [ -0.0001912400000000, 0.0004359400000000, 0.0003092500000000 ] - [ 0.0005396600000000, 0.0009821400000000, 0.0001491300000000 ] - [ 0.0003858100000000, -0.0005587900000000, 0.0001108200000000 ] - [ -0.0006949000000000, -0.0013554300000000, -0.0013339600000000 ] - [ -0.0200926300000000, -0.0035585600000000, 0.0096384100000000 ] - [ 0.0005307400000000, -0.0003679100000000, -0.0006175000000000 ] - [ 0.0002292800000000, 0.0004398200000000, -0.0000004700000000 ] - [ -0.0001260000000000, 0.0001955600000000, 0.0006962200000000 ] - [ -0.0011034400000000, -0.0015660800000000, -0.0010591700000000 ] - [ 0.0006302500000000, 0.0004741800000000, -0.0004420900000000 ] - [ -0.0001575400000000, -0.0001002200000000, 0.0007283000000000 ] - [ 0.0000473500000000, 0.0001831100000000, 0.0001616100000000 ] - [ 0.0002558200000000, -0.0000473100000000, 0.0004427800000000 ] - [ 0.0003574700000000, -0.0008405100000000, 0.0006168500000000 ] - [ -0.0001723700000000, -0.0000484600000000, -0.0001620800000000 ] - [ -0.0013492400000000, 0.0009167700000000, -0.0006311600000000 ]- atom: 51 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ 0.0003992800000000, -0.0000099300000000, -0.0011865200000000 ] - [ -0.0038080100000000, -0.0016094300000000, -0.0003928000000000 ] - [ -0.0000607700000000, -0.0001465500000000, -0.0017507800000000 ] - [ 0.0004818400000000, -0.0002903400000000, 0.0003249900000000 ] - [ -0.0034870900000000, 0.0004295300000000, 0.0028056100000000 ] - [ 0.0012439800000000, -0.0003590100000000, -0.0023034300000000 ] - [ -0.0001603600000000, 0.0003425900000000, -0.0004629000000000 ] - [ -0.0000814700000000, 0.0003088300000000, -0.0014558900000000 ] - [ 0.0019611500000000, 0.0006382500000000, 0.0060170900000000 ] - [ -0.0000917600000000, -0.0025289300000000, 0.0067652100000000 ] - [ 0.0000270700000000, 0.0002792800000000, -0.0015794900000000 ] - [ 0.0001070300000000, 0.0003263300000000, -0.0013715600000000 ] - [ -0.0008664300000000, -0.0001165300000000, -0.0016411100000000 ] - [ 0.0019613900000000, 0.0006911400000000, 0.0015452400000000 ] - [ 0.0001861800000000, -0.0001091600000000, -0.0012151700000000 ] - [ -0.0014775700000000, 0.0008577900000000, -0.0027668100000000 ] - [ 0.0026463500000000, -0.0009694500000000, 0.0045837700000000 ] - [ -0.0004739300000000, -0.0000800400000000, -0.0008604200000000 ] - [ 0.0006877000000000, -0.0006577800000000, -0.0035140400000000 ] - [ -0.0002103700000000, 0.0002578000000000, -0.0011822500000000 ] - [ 0.0012742300000000, -0.0007843100000000, 0.0012808600000000 ] - [ -0.0003170800000000, -0.0005980800000000, 0.0021624600000000 ] - [ -0.0001436500000000, 0.0002630500000000, -0.0014864800000000 ] - [ -0.0001661800000000, 0.0003491600000000, -0.0016215200000000 ] - [ 0.0008102500000000, -0.0001485100000000, -0.0041097500000000 ] - [ 0.0016596500000000, 0.0006290300000000, -0.0037130300000000 ] - [ 0.0001214700000000, 0.0020225300000000, -0.0059989000000000 ] - [ -0.0456666900000000, -0.0709831000000000, 0.1523874600000000 ] - [ 0.0001046600000000, -0.0003167700000000, -0.0039383300000000 ] - [ -0.0021399700000000, 0.0005117200000000, -0.0036946800000000 ] - [ -0.0003577900000000, 0.0004622000000000, -0.0020785300000000 ] - [ -0.0009924900000000, -0.0013008600000000, 0.0050651200000000 ] - [ 0.0009211700000000, 0.0010411400000000, -0.0011626400000000 ] - [ 0.0005028600000000, 0.0002449000000000, -0.0005311000000000 ] - [ 0.0012771400000000, 0.0017419100000000, -0.0006359200000000 ] - [ 0.0141647800000000, -0.0072102600000000, 0.0017997000000000 ] - [ 0.0011148100000000, 0.0010932300000000, -0.0012865300000000 ] - [ 0.0003157400000000, 0.0002913600000000, -0.0006050500000000 ] - [ -0.0024631700000000, -0.0002096000000000, 0.0010267400000000 ] - [ -0.0014621400000000, 0.0003409500000000, 0.0019242900000000 ] - [ -0.0007219500000000, -0.0004456300000000, 0.0016373900000000 ] - [ -0.0159701800000000, 0.0080279700000000, 0.0019389500000000 ] - [ -0.0007709400000000, -0.0000629200000000, 0.0025791200000000 ] - [ -0.0015810400000000, 0.0012890100000000, 0.0016265200000000 ] - [ 0.0000622300000000, -0.0016185300000000, 0.0033530400000000 ] - [ -0.0236236300000000, -0.0088556300000000, 0.0289323000000000 ] - [ 0.0015956000000000, 0.0006322800000000, -0.0033426200000000 ] - [ -0.0009435300000000, -0.0016312000000000, 0.0025877700000000 ] - [ 0.0013884500000000, 0.0004772800000000, 0.0010865000000000 ] - [ -0.0000468400000000, 0.0001777100000000, 0.0021539800000000 ] - [ 0.0703497700000000, 0.0990196200000000, -0.1877245600000000 ] - [ 0.0006432900000000, 0.0007669700000000, 0.0025769700000000 ] - [ -0.0012917800000000, -0.0004672100000000, 0.0024888600000000 ] - [ -0.0007521200000000, 0.0005414600000000, 0.0021443000000000 ] - [ 0.0000691600000000, 0.0000448700000000, 0.0016916200000000 ] - [ -0.0013763700000000, -0.0002979600000000, 0.0010338400000000 ] - [ 0.0003964800000000, -0.0002877200000000, 0.0031027900000000 ] - [ -0.0049402900000000, -0.0223729800000000, 0.0027028300000000 ] - [ -0.0007012800000000, -0.0005144200000000, 0.0019052600000000 ] - [ 0.0044425000000000, -0.0011805600000000, -0.0026252500000000 ] - [ -0.0001605400000000, -0.0000596100000000, 0.0023379800000000 ] - [ 0.0020014200000000, 0.0008920500000000, 0.0020089200000000 ] - [ 0.0002914900000000, -0.0009240500000000, 0.0018013500000000 ] - [ 0.0003903300000000, -0.0012755200000000, -0.0029245600000000 ] - [ 0.0021622800000000, 0.0030407100000000, -0.0162530200000000 ] - [ 0.0013350300000000, -0.0001357600000000, 0.0000422200000000 ] - [ -0.0004230900000000, -0.0003929600000000, 0.0018586000000000 ] - [ 0.0002790300000000, 0.0001082700000000, 0.0021434400000000 ] - [ 0.0018082000000000, 0.0009220400000000, -0.0041698100000000 ] - [ -0.0017381300000000, -0.0006511300000000, 0.0010699900000000 ] - [ -0.0002774900000000, -0.0003093300000000, 0.0024910500000000 ] - [ -0.0004164200000000, 0.0005307200000000, 0.0020011400000000 ] - [ 0.0005155500000000, 0.0002248200000000, 0.0018315100000000 ] - [ 0.0013546900000000, -0.0006899200000000, 0.0020209600000000 ] - [ -0.0004800500000000, 0.0000562500000000, 0.0008830000000000 ] - [ -0.0004116000000000, 0.0007269600000000, -0.0021353000000000 ]- atom: 51 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0006587000000000, 0.0001772200000000, 0.0012424900000000 ] - [ 0.0040831000000000, 0.0017917600000000, 0.0004029400000000 ] - [ 0.0003171900000000, -0.0000206500000000, 0.0016944600000000 ] - [ -0.0007350400000000, 0.0001207900000000, -0.0002620500000000 ] - [ 0.0031466700000000, -0.0008654100000000, -0.0025217300000000 ] - [ -0.0009085500000000, -0.0000744400000000, 0.0020393700000000 ] - [ 0.0005071300000000, 0.0000929600000000, 0.0001982000000000 ] - [ -0.0002656000000000, 0.0001260900000000, 0.0017284900000000 ] - [ -0.0023006900000000, -0.0014154300000000, -0.0064217300000000 ] - [ 0.0000615800000000, 0.0019194600000000, -0.0067999700000000 ] - [ -0.0000722900000000, 0.0003359300000000, 0.0015462600000000 ] - [ -0.0000602400000000, 0.0002862500000000, 0.0014047800000000 ] - [ 0.0006142900000000, 0.0002845900000000, 0.0017022400000000 ] - [ -0.0017103700000000, -0.0005162100000000, -0.0015810200000000 ] - [ 0.0000699600000000, -0.0000582100000000, 0.0011554800000000 ] - [ 0.0012162000000000, -0.0010184500000000, 0.0028310100000000 ] - [ -0.0030030300000000, 0.0005250700000000, -0.0042879000000000 ] - [ 0.0008241700000000, -0.0003560500000000, 0.0005882000000000 ] - [ -0.0003425900000000, 0.0010898200000000, 0.0032402300000000 ] - [ -0.0001356200000000, 0.0001780300000000, 0.0014525500000000 ] - [ -0.0012333200000000, 0.0001656600000000, -0.0012558900000000 ] - [ 0.0002598000000000, -0.0000080300000000, -0.0022133600000000 ] - [ 0.0000984200000000, 0.0003522800000000, 0.0014540300000000 ] - [ 0.0002116100000000, 0.0002640300000000, 0.0016545300000000 ] - [ -0.0000293600000000, -0.0001200700000000, 0.0043004800000000 ] - [ -0.0024346300000000, -0.0008844600000000, 0.0035298500000000 ] - [ -0.0009153300000000, -0.0017721800000000, 0.0058245400000000 ] - [ 0.0433200100000000, 0.0678881300000000, -0.1494819300000000 ] - [ 0.0006777200000000, 0.0000499500000000, 0.0041290000000000 ] - [ 0.0013541900000000, -0.0007818300000000, 0.0035118300000000 ] - [ -0.0004195700000000, -0.0001985600000000, 0.0018777800000000 ] - [ 0.0017694500000000, 0.0015681700000000, -0.0048598200000000 ] - [ -0.0003677500000000, 0.0002733700000000, 0.0005145900000000 ] - [ -0.0010567500000000, 0.0010701400000000, 0.0011803600000000 ] - [ -0.0018248400000000, -0.0030373100000000, 0.0012853200000000 ] - [ -0.0136629400000000, 0.0060006000000000, -0.0025303300000000 ] - [ -0.0005608700000000, 0.0002212900000000, 0.0006376300000000 ] - [ -0.0008709100000000, 0.0010239600000000, 0.0012544900000000 ] - [ 0.0019278600000000, -0.0011060500000000, -0.0003924500000000 ] - [ 0.0020139200000000, -0.0016590900000000, -0.0025803300000000 ] - [ 0.0007224100000000, -0.0004814400000000, -0.0016376200000000 ] - [ 0.0160396400000000, -0.0071789700000000, -0.0018801400000000 ] - [ 0.0001590800000000, 0.0011901100000000, -0.0029261700000000 ] - [ 0.0021904100000000, -0.0001601700000000, -0.0012952100000000 ] - [ 0.0005534700000000, 0.0004953700000000, -0.0030114600000000 ] - [ 0.0224944900000000, 0.0076713800000000, -0.0286409800000000 ] - [ -0.0021444200000000, -0.0010984400000000, 0.0040336000000000 ] - [ 0.0014994500000000, 0.0011784500000000, -0.0032992800000000 ] - [ -0.0008458600000000, -0.0000133000000000, -0.0017853600000000 ] - [ -0.0004924200000000, 0.0002852700000000, -0.0014559300000000 ] - [ -0.0661657400000000, -0.0955489500000000, 0.1842966500000000 ] - [ -0.0009510900000000, -0.0009527900000000, -0.0019474200000000 ] - [ 0.0009928200000000, 0.0006470300000000, -0.0018581000000000 ] - [ 0.0010502300000000, -0.0003596200000000, -0.0027790100000000 ] - [ 0.0001824600000000, -0.0003129500000000, -0.0015652800000000 ] - [ 0.0011190400000000, 0.0000258500000000, -0.0011610300000000 ] - [ -0.0006485900000000, 0.0005629400000000, -0.0032443400000000 ] - [ 0.0051331300000000, 0.0223542100000000, -0.0026307300000000 ] - [ 0.0007020600000000, -0.0004131900000000, -0.0019045900000000 ] - [ -0.0044563300000000, 0.0021139500000000, 0.0026498200000000 ] - [ -0.0004528300000000, 0.0011868600000000, -0.0026842500000000 ] - [ -0.0013847200000000, 0.0002318900000000, -0.0016700300000000 ] - [ 0.0003198900000000, -0.0002047900000000, -0.0014486100000000 ] - [ -0.0010005200000000, 0.0001452600000000, 0.0025673300000000 ] - [ -0.0025224500000000, -0.0033527800000000, 0.0168121400000000 ] - [ -0.0008004000000000, -0.0003283900000000, -0.0007347200000000 ] - [ 0.0009610000000000, 0.0008512800000000, -0.0025545700000000 ] - [ -0.0008197400000000, 0.0003545500000000, -0.0014450700000000 ] - [ -0.0014989500000000, -0.0010970300000000, 0.0035387400000000 ] - [ 0.0014353600000000, 0.0004695500000000, -0.0004259000000000 ] - [ -0.0000173700000000, 0.0004926000000000, -0.0018596600000000 ] - [ 0.0007161000000000, -0.0003505500000000, -0.0026370900000000 ] - [ -0.0002641500000000, -0.0004938200000000, -0.0017058900000000 ] - [ -0.0016043400000000, 0.0004264000000000, -0.0021507700000000 ] - [ 0.0002281300000000, 0.0002128300000000, -0.0010048700000000 ] - [ 0.0006664700000000, -0.0004617000000000, 0.0022531700000000 ]- atom: 55 displacement: [ 0.0099997532117908, 0.0000000000000000, 0.0000702545605556 ] forces: - [ 0.0046006800000000, 0.0011697600000000, -0.0006632000000000 ] - [ 0.0001200700000000, 0.0000948800000000, -0.0000796800000000 ] - [ -0.0036112000000000, 0.0001074900000000, 0.0018762300000000 ] - [ -0.0000536400000000, -0.0000723400000000, -0.0003399000000000 ] - [ -0.0001299900000000, -0.0002179200000000, 0.0000037100000000 ] - [ 0.0008525000000000, -0.0004255700000000, 0.0017098800000000 ] - [ -0.0000283400000000, 0.0002316500000000, -0.0006892100000000 ] - [ -0.0024660000000000, 0.0024175400000000, 0.0003575100000000 ] - [ -0.0004513100000000, -0.0003399400000000, 0.0000993100000000 ] - [ 0.0000915900000000, -0.0002777300000000, 0.0001588900000000 ] - [ 0.0039122300000000, -0.0000356800000000, 0.0005279700000000 ] - [ 0.0015440500000000, -0.0002936500000000, -0.0025954800000000 ] - [ -0.0017131600000000, -0.0000111000000000, -0.0000104200000000 ] - [ 0.0001212800000000, 0.0000804300000000, -0.0002051200000000 ] - [ 0.0064695600000000, 0.0050322100000000, 0.0017681200000000 ] - [ -0.0002079500000000, -0.0000701100000000, 0.0001360000000000 ] - [ -0.0002222300000000, -0.0002254500000000, 0.0000484700000000 ] - [ -0.0010554200000000, -0.0002215300000000, -0.0011440200000000 ] - [ 0.0004230800000000, 0.0002206500000000, 0.0003437100000000 ] - [ -0.0043812100000000, 0.0030131400000000, 0.0006838700000000 ] - [ 0.0005172200000000, -0.0002625700000000, -0.0003924900000000 ] - [ -0.0001463700000000, -0.0003383200000000, -0.0004288400000000 ] - [ -0.0037048900000000, -0.0003329200000000, -0.0013125500000000 ] - [ -0.0009905600000000, 0.0001348700000000, 0.0010023900000000 ] - [ 0.1432432600000000, 0.1032749900000000, 0.0290661700000000 ] - [ 0.0016656600000000, 0.0004249300000000, -0.0003784300000000 ] - [ -0.0009812600000000, -0.0015194700000000, 0.0038461700000000 ] - [ 0.0002241400000000, 0.0001179200000000, 0.0000452200000000 ] - [ -0.0098650800000000, -0.0004611500000000, 0.0016136900000000 ] - [ -0.0026903200000000, -0.0009240100000000, -0.0002690900000000 ] - [ -0.0002324600000000, 0.0008082400000000, -0.0043154200000000 ] - [ 0.0005669500000000, 0.0001768700000000, -0.0005126900000000 ] - [ -0.0018660100000000, 0.0005206100000000, -0.0000176700000000 ] - [ 0.0008663400000000, 0.0008397300000000, -0.0009771100000000 ] - [ 0.0004860300000000, -0.0004245100000000, -0.0000526900000000 ] - [ 0.0004161500000000, -0.0007579700000000, -0.0002987200000000 ] - [ 0.0028764000000000, 0.0030107000000000, 0.0004033600000000 ] - [ -0.0022682400000000, 0.0011858400000000, 0.0009694400000000 ] - [ -0.0009020200000000, -0.0008361800000000, 0.0005592900000000 ] - [ 0.0002410400000000, -0.0006121500000000, -0.0004812300000000 ] - [ 0.0008994900000000, 0.0002318700000000, 0.0016517300000000 ] - [ -0.0007074400000000, 0.0003271600000000, 0.0001350000000000 ] - [ -0.0041157600000000, 0.0177970200000000, -0.0044916800000000 ] - [ -0.0001288000000000, 0.0005474600000000, 0.0004763400000000 ] - [ 0.0021789600000000, 0.0001456900000000, -0.0033407600000000 ] - [ -0.0002754600000000, -0.0005480900000000, -0.0001586100000000 ] - [ -0.0003642600000000, -0.0002155200000000, 0.0005393800000000 ] - [ -0.0005250700000000, -0.0000785500000000, -0.0014284700000000 ] - [ 0.0016736700000000, 0.0004969200000000, 0.0009198500000000 ] - [ 0.0287505300000000, 0.0232879000000000, 0.0171585500000000 ] - [ 0.0001202100000000, -0.0000301200000000, -0.0003557300000000 ] - [ 0.0007380100000000, -0.0001982100000000, -0.0011668300000000 ] - [ -0.0019345600000000, -0.0003781000000000, 0.0012972200000000 ] - [ -0.0142932600000000, -0.0015384700000000, -0.0020469500000000 ] - [ -0.1680856700000000, -0.1539710700000000, -0.0415184600000000 ] - [ -0.0007455500000000, -0.0000561900000000, 0.0003001100000000 ] - [ 0.0010162200000000, 0.0006349700000000, -0.0009428500000000 ] - [ 0.0001557200000000, 0.0001275200000000, 0.0000824300000000 ] - [ 0.0008268000000000, -0.0028763300000000, -0.0034118200000000 ] - [ 0.0005697200000000, 0.0006109200000000, 0.0001012800000000 ] - [ 0.0042418300000000, 0.0018984800000000, -0.0006874900000000 ] - [ 0.0007351800000000, 0.0007648000000000, 0.0003210500000000 ] - [ 0.0007111900000000, -0.0030552400000000, 0.0043670200000000 ] - [ -0.0003616200000000, -0.0004963800000000, 0.0002113800000000 ] - [ -0.0001095900000000, -0.0002344800000000, 0.0004492900000000 ] - [ 0.0015204400000000, -0.0007575600000000, 0.0011013000000000 ] - [ -0.0007857100000000, 0.0000086400000000, -0.0010980300000000 ] - [ 0.0066537200000000, 0.0017195600000000, -0.0004857400000000 ] - [ 0.0000592700000000, -0.0002313100000000, 0.0001189300000000 ] - [ -0.0010540700000000, 0.0003900800000000, 0.0020580800000000 ] - [ 0.0016831100000000, 0.0001437200000000, -0.0004679600000000 ] - [ 0.0048507700000000, -0.0013823400000000, -0.0019768600000000 ] - [ 0.0051653300000000, 0.0018772200000000, -0.0000661500000000 ] - [ 0.0006206400000000, -0.0002341200000000, -0.0001362100000000 ] - [ -0.0010698000000000, 0.0009671000000000, 0.0021276100000000 ] - [ 0.0001152600000000, 0.0001028400000000, 0.0003085700000000 ]- atom: 55 displacement: [ -0.0099997532117908, 0.0000000000000000, -0.0000702545605556 ] forces: - [ -0.0048354600000000, -0.0009939500000000, 0.0007002200000000 ] - [ 0.0001360500000000, 0.0000709400000000, 0.0000234100000000 ] - [ 0.0038599200000000, -0.0002703200000000, -0.0019482400000000 ] - [ -0.0002072100000000, -0.0000949000000000, 0.0003965300000000 ] - [ -0.0002261800000000, -0.0002152200000000, 0.0002782400000000 ] - [ -0.0004982000000000, -0.0000088100000000, -0.0019804400000000 ] - [ 0.0003814500000000, 0.0001999800000000, 0.0004071500000000 ] - [ 0.0020370600000000, -0.0019792300000000, -0.0000812100000000 ] - [ 0.0004907300000000, -0.0002768400000000, -0.0000675600000000 ] - [ -0.0001356100000000, -0.0003364600000000, -0.0001894300000000 ] - [ -0.0039398500000000, 0.0006536200000000, -0.0005869900000000 ] - [ -0.0015262900000000, 0.0009145900000000, 0.0026247600000000 ] - [ 0.0014480700000000, 0.0001747000000000, 0.0000619100000000 ] - [ 0.0001333400000000, 0.0000855200000000, 0.0001464600000000 ] - [ -0.0061753000000000, -0.0050264100000000, -0.0017479100000000 ] - [ -0.0000467900000000, -0.0000966000000000, -0.0000776600000000 ] - [ -0.0001345600000000, -0.0002071100000000, 0.0002315000000000 ] - [ 0.0014061800000000, -0.0002107400000000, 0.0008497100000000 ] - [ -0.0000649700000000, 0.0002123000000000, -0.0006262300000000 ] - [ 0.0041692200000000, -0.0026375700000000, -0.0003967200000000 ] - [ -0.0004731100000000, -0.0003535500000000, 0.0004255400000000 ] - [ 0.0001020500000000, -0.0002761300000000, 0.0003956100000000 ] - [ 0.0036636900000000, 0.0009522800000000, 0.0012876600000000 ] - [ 0.0010381400000000, 0.0004780500000000, -0.0009633500000000 ] - [ -0.1448846000000000, -0.1089636200000000, -0.0303706300000000 ] - [ -0.0024453200000000, -0.0006907600000000, 0.0001717500000000 ] - [ 0.0001862000000000, 0.0017854900000000, -0.0040312100000000 ] - [ 0.0005563300000000, 0.0001489800000000, 0.0001465700000000 ] - [ 0.0106322700000000, 0.0001805000000000, -0.0014134000000000 ] - [ 0.0019105500000000, 0.0006553300000000, 0.0000863700000000 ] - [ -0.0005393600000000, -0.0005314800000000, 0.0041049400000000 ] - [ 0.0002142300000000, 0.0000915400000000, 0.0007045400000000 ] - [ 0.0024134300000000, 0.0007870700000000, -0.0006229500000000 ] - [ -0.0014352400000000, 0.0004725600000000, 0.0016276200000000 ] - [ -0.0010381100000000, -0.0008901100000000, 0.0007005600000000 ] - [ 0.0001378700000000, -0.0005581900000000, -0.0003495000000000 ] - [ -0.0022640300000000, -0.0016675200000000, -0.0010698600000000 ] - [ 0.0017159100000000, 0.0001257900000000, -0.0003236800000000 ] - [ 0.0003438900000000, -0.0004802400000000, 0.0000902400000000 ] - [ 0.0003121600000000, -0.0007032400000000, -0.0001676900000000 ] - [ -0.0008808600000000, -0.0011602600000000, -0.0016588000000000 ] - [ 0.0007030900000000, 0.0006013000000000, -0.0001359300000000 ] - [ 0.0036447300000000, -0.0167747400000000, 0.0041807700000000 ] - [ 0.0007372700000000, 0.0005886500000000, -0.0001129500000000 ] - [ -0.0015567200000000, -0.0012741000000000, 0.0036997500000000 ] - [ -0.0003375100000000, -0.0005862600000000, -0.0002001900000000 ] - [ -0.0001694400000000, -0.0002447500000000, 0.0001593400000000 ] - [ 0.0010594600000000, -0.0003827900000000, 0.0007218700000000 ] - [ -0.0011425700000000, -0.0000368800000000, -0.0016266100000000 ] - [ -0.0299783000000000, -0.0232616900000000, -0.0169021300000000 ] - [ 0.0001687100000000, -0.0001570100000000, -0.0002730300000000 ] - [ -0.0010255700000000, 0.0000103100000000, 0.0017928200000000 ] - [ 0.0016493500000000, 0.0005632500000000, -0.0006562100000000 ] - [ 0.0146606300000000, 0.0019254900000000, 0.0015412600000000 ] - [ 0.1711178100000000, 0.1593302700000000, 0.0434020400000000 ] - [ 0.0005042500000000, -0.0002232600000000, -0.0004168900000000 ] - [ -0.0012521800000000, -0.0003563000000000, 0.0008232500000000 ] - [ 0.0000877200000000, 0.0001482700000000, 0.0000373700000000 ] - [ -0.0008532300000000, 0.0019254100000000, 0.0033890500000000 ] - [ -0.0005675600000000, 0.0003174200000000, -0.0001012200000000 ] - [ -0.0048349900000000, -0.0007554400000000, 0.0003354400000000 ] - [ -0.0001255300000000, 0.0003673800000000, 0.0000319300000000 ] - [ -0.0001037400000000, 0.0019041200000000, -0.0039793500000000 ] - [ -0.0002489400000000, -0.0006385800000000, -0.0005706300000000 ] - [ -0.0004217800000000, -0.0002255800000000, 0.0002500600000000 ] - [ -0.0009889600000000, 0.0002947600000000, -0.0017946700000000 ] - [ 0.0013108800000000, 0.0004527400000000, 0.0004051200000000 ] - [ -0.0071778000000000, -0.0012403000000000, 0.0011707800000000 ] - [ 0.0002302600000000, 0.0000434000000000, -0.0007464900000000 ] - [ 0.0007547400000000, -0.0005757100000000, -0.0014224200000000 ] - [ -0.0019773400000000, 0.0000434200000000, 0.0010913100000000 ] - [ -0.0045578700000000, 0.0015731200000000, 0.0013400200000000 ] - [ -0.0049137700000000, -0.0021537900000000, 0.0001944800000000 ] - [ -0.0008695000000000, -0.0000392600000000, 0.0000121900000000 ] - [ 0.0008081600000000, -0.0006955300000000, -0.0022409700000000 ] - [ 0.0001285400000000, 0.0001726800000000, -0.0001869900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0013570700000000, 0.0048021400000000, -0.0022569000000000 ] - [ 0.0001383400000000, 0.0000892000000000, -0.0001584400000000 ] - [ -0.0012455400000000, 0.0007212500000000, 0.0003965200000000 ] - [ -0.0001791400000000, -0.0000186800000000, -0.0002233600000000 ] - [ -0.0001571800000000, -0.0002238300000000, -0.0000184100000000 ] - [ 0.0005773600000000, -0.0013112200000000, 0.0015418500000000 ] - [ 0.0000835500000000, 0.0001893900000000, -0.0003103100000000 ] - [ 0.0041504700000000, -0.0032394600000000, 0.0002404800000000 ] - [ -0.0001515300000000, -0.0003536400000000, -0.0000445700000000 ] - [ 0.0000130500000000, -0.0002898800000000, -0.0000877400000000 ] - [ 0.0012164900000000, 0.0007632700000000, 0.0002392000000000 ] - [ -0.0007907600000000, 0.0010044900000000, -0.0015316000000000 ] - [ -0.0007541400000000, -0.0001986000000000, 0.0000320200000000 ] - [ 0.0001049500000000, 0.0000794700000000, -0.0002501300000000 ] - [ 0.0068661500000000, 0.0090949700000000, 0.0050634300000000 ] - [ -0.0000908100000000, -0.0000746000000000, -0.0000697600000000 ] - [ -0.0001897000000000, -0.0002237200000000, -0.0000350100000000 ] - [ -0.0003745000000000, 0.0000078000000000, -0.0005777100000000 ] - [ 0.0003420000000000, 0.0002734400000000, -0.0003868100000000 ] - [ 0.0000847000000000, 0.0026052900000000, 0.0007962400000000 ] - [ 0.0002345200000000, -0.0002054800000000, -0.0003952800000000 ] - [ -0.0000847400000000, -0.0003206600000000, -0.0002922500000000 ] - [ -0.0011186500000000, 0.0000746200000000, -0.0001543000000000 ] - [ -0.0002044900000000, 0.0004046100000000, 0.0006722700000000 ] - [ 0.1045967400000000, 0.1985342000000000, 0.0391771800000000 ] - [ -0.0001817400000000, -0.0008980400000000, -0.0005283200000000 ] - [ -0.0004358300000000, 0.0013719800000000, -0.0000687800000000 ] - [ 0.0003557000000000, 0.0001035100000000, -0.0003152700000000 ] - [ -0.0043773900000000, 0.0002219000000000, 0.0006355200000000 ] - [ -0.0008790200000000, -0.0003493300000000, -0.0003454600000000 ] - [ -0.0019677400000000, -0.0025705500000000, -0.0008131000000000 ] - [ 0.0004478700000000, 0.0001913600000000, -0.0004844600000000 ] - [ -0.0004217800000000, 0.0005661900000000, 0.0001320100000000 ] - [ -0.0000965100000000, 0.0004712100000000, 0.0002758900000000 ] - [ 0.0000597600000000, -0.0005898300000000, 0.0001196700000000 ] - [ 0.0004016300000000, -0.0007264800000000, -0.0003793400000000 ] - [ 0.0050143900000000, 0.0035273400000000, -0.0029831300000000 ] - [ -0.0002588600000000, 0.0001959300000000, 0.0003908400000000 ] - [ -0.0003627000000000, -0.0006469800000000, 0.0003250700000000 ] - [ 0.0003058900000000, -0.0006806600000000, -0.0004550900000000 ] - [ 0.0007854100000000, 0.0001021300000000, -0.0001780600000000 ] - [ -0.0003460000000000, 0.0004636500000000, 0.0001660300000000 ] - [ 0.0192256900000000, 0.0297837500000000, -0.0092985200000000 ] - [ 0.0002964000000000, 0.0007149400000000, 0.0004420200000000 ] - [ -0.0005424700000000, -0.0003787700000000, 0.0006976000000000 ] - [ -0.0003347500000000, -0.0004980300000000, 0.0000972600000000 ] - [ -0.0002655000000000, -0.0002246200000000, 0.0005770400000000 ] - [ 0.0000417100000000, -0.0007757900000000, -0.0005988500000000 ] - [ 0.0007031100000000, 0.0002484000000000, -0.0000120100000000 ] - [ 0.0047200100000000, -0.0059199000000000, 0.0020434200000000 ] - [ 0.0000591400000000, -0.0001115400000000, -0.0001115100000000 ] - [ -0.0000308700000000, -0.0002649600000000, 0.0004510600000000 ] - [ -0.0005319200000000, 0.0001587200000000, -0.0000305500000000 ] - [ 0.0069733800000000, 0.0307673800000000, 0.0207911200000000 ] - [ -0.1521309300000000, -0.2713454600000000, -0.0549057800000000 ] - [ -0.0002089700000000, 0.0001561300000000, 0.0004317100000000 ] - [ 0.0003750800000000, -0.0003091300000000, -0.0005106300000000 ] - [ 0.0001316100000000, 0.0001240700000000, 0.0002188100000000 ] - [ -0.0021300400000000, -0.0026640400000000, 0.0003574400000000 ] - [ 0.0001106000000000, 0.0004858200000000, 0.0001783500000000 ] - [ 0.0016587400000000, 0.0007398500000000, -0.0005514100000000 ] - [ 0.0003968500000000, 0.0006525300000000, 0.0003833100000000 ] - [ -0.0000000800000000, 0.0002472300000000, -0.0003164700000000 ] - [ -0.0003177000000000, -0.0004883800000000, 0.0001707400000000 ] - [ -0.0001813200000000, -0.0002148300000000, 0.0005520400000000 ] - [ 0.0010460000000000, 0.0001902700000000, -0.0000543100000000 ] - [ -0.0001032900000000, 0.0006678300000000, -0.0002757800000000 ] - [ 0.0040916900000000, 0.0022815500000000, -0.0007746800000000 ] - [ 0.0000695600000000, -0.0001878000000000, 0.0000710000000000 ] - [ -0.0003504100000000, 0.0006029800000000, 0.0009284900000000 ] - [ -0.0000287400000000, 0.0002805500000000, 0.0002115000000000 ] - [ 0.0018276500000000, -0.0006910500000000, -0.0013107100000000 ] - [ 0.0021377000000000, 0.0008314300000000, 0.0003053100000000 ] - [ -0.0000249400000000, -0.0001566200000000, 0.0000245700000000 ] - [ 0.0006948100000000, 0.0022771000000000, 0.0026521400000000 ] - [ 0.0001548700000000, 0.0000827200000000, 0.0003056700000000 ]- atom: 55 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0016241900000000, -0.0046134700000000, 0.0023117000000000 ] - [ 0.0001174200000000, 0.0000761000000000, 0.0001005500000000 ] - [ 0.0015010800000000, -0.0008892200000000, -0.0004394000000000 ] - [ -0.0000764900000000, -0.0001488800000000, 0.0002808600000000 ] - [ -0.0001984500000000, -0.0002107600000000, 0.0003021200000000 ] - [ -0.0002219900000000, 0.0008760900000000, -0.0018423900000000 ] - [ 0.0002737100000000, 0.0002432000000000, 0.0000234800000000 ] - [ -0.0045070700000000, 0.0037154800000000, 0.0000498800000000 ] - [ 0.0001944700000000, -0.0002635300000000, 0.0000762300000000 ] - [ -0.0000561200000000, -0.0003251100000000, 0.0000558400000000 ] - [ -0.0012175100000000, -0.0000599600000000, -0.0004319800000000 ] - [ 0.0008456900000000, -0.0004029100000000, 0.0015561900000000 ] - [ 0.0005026100000000, 0.0003630400000000, 0.0000266300000000 ] - [ 0.0001512500000000, 0.0000856300000000, 0.0001937800000000 ] - [ -0.0062169200000000, -0.0085025600000000, -0.0047839600000000 ] - [ -0.0001672500000000, -0.0000927500000000, 0.0001274900000000 ] - [ -0.0001648700000000, -0.0002103300000000, 0.0003178200000000 ] - [ 0.0007316200000000, -0.0004401800000000, 0.0002988500000000 ] - [ 0.0000097400000000, 0.0001584600000000, 0.0001048700000000 ] - [ -0.0003932500000000, -0.0021961800000000, -0.0005133200000000 ] - [ -0.0001932500000000, -0.0004104200000000, 0.0004289700000000 ] - [ 0.0000418700000000, -0.0002943600000000, 0.0002615100000000 ] - [ 0.0010649900000000, 0.0005360100000000, 0.0001134100000000 ] - [ 0.0002448100000000, 0.0002111100000000, -0.0006409300000000 ] - [ -0.1119477100000000, -0.2079465200000000, -0.0420953100000000 ] - [ -0.0005972600000000, 0.0006366000000000, 0.0003439900000000 ] - [ -0.0003470000000000, -0.0011082400000000, -0.0001278400000000 ] - [ 0.0004252600000000, 0.0001639300000000, 0.0005078900000000 ] - [ 0.0051403200000000, -0.0004790100000000, -0.0004517300000000 ] - [ 0.0000948500000000, 0.0000813600000000, 0.0001494600000000 ] - [ 0.0011748100000000, 0.0028211900000000, 0.0006304500000000 ] - [ 0.0003339400000000, 0.0000752100000000, 0.0006774400000000 ] - [ 0.0009773300000000, 0.0007526800000000, -0.0007834600000000 ] - [ -0.0004508400000000, 0.0008487600000000, 0.0003744900000000 ] - [ -0.0006162700000000, -0.0007273700000000, 0.0005295200000000 ] - [ 0.0001530200000000, -0.0005899700000000, -0.0002696100000000 ] - [ -0.0044931600000000, -0.0022503000000000, 0.0023355400000000 ] - [ -0.0002899100000000, 0.0011163800000000, 0.0002585500000000 ] - [ -0.0001917100000000, -0.0006692800000000, 0.0003234900000000 ] - [ 0.0002478600000000, -0.0006354600000000, -0.0001927300000000 ] - [ -0.0007986100000000, -0.0010301500000000, 0.0001792600000000 ] - [ 0.0003463800000000, 0.0004656500000000, -0.0001657100000000 ] - [ -0.0202848500000000, -0.0290424500000000, 0.0091916400000000 ] - [ 0.0003128400000000, 0.0004201800000000, -0.0000814400000000 ] - [ 0.0011488100000000, -0.0007712700000000, -0.0003324900000000 ] - [ -0.0002754300000000, -0.0006391000000000, -0.0004613900000000 ] - [ -0.0002641400000000, -0.0002355200000000, 0.0001223800000000 ] - [ 0.0004895100000000, 0.0003178700000000, -0.0001009100000000 ] - [ -0.0001735000000000, 0.0002095800000000, -0.0006820700000000 ] - [ -0.0050767900000000, 0.0065754900000000, -0.0012713000000000 ] - [ 0.0002278900000000, -0.0000784400000000, -0.0005154900000000 ] - [ -0.0002586800000000, 0.0000762100000000, 0.0001775400000000 ] - [ 0.0002391500000000, 0.0000216300000000, 0.0006568700000000 ] - [ -0.0068287700000000, -0.0310161600000000, -0.0219297500000000 ] - [ 0.1604753700000000, 0.2800381500000000, 0.0581438400000000 ] - [ -0.0000337800000000, -0.0004380400000000, -0.0005542400000000 ] - [ -0.0006221700000000, 0.0005881600000000, 0.0003942400000000 ] - [ 0.0001111300000000, 0.0001536800000000, -0.0001005200000000 ] - [ 0.0021362500000000, 0.0017570600000000, -0.0003433300000000 ] - [ -0.0001104800000000, 0.0004411700000000, -0.0001794600000000 ] - [ -0.0022685400000000, 0.0003876700000000, 0.0001902200000000 ] - [ 0.0002129600000000, 0.0004836500000000, -0.0000196100000000 ] - [ 0.0006097100000000, -0.0013608800000000, 0.0006678700000000 ] - [ -0.0002929700000000, -0.0006493000000000, -0.0005343500000000 ] - [ -0.0003468200000000, -0.0002444200000000, 0.0001466600000000 ] - [ -0.0005184400000000, -0.0006455800000000, -0.0006523300000000 ] - [ 0.0006341500000000, -0.0002117400000000, -0.0004318400000000 ] - [ -0.0045844200000000, -0.0018180400000000, 0.0014720300000000 ] - [ 0.0002183400000000, -0.0000019000000000, -0.0006986400000000 ] - [ 0.0000635000000000, -0.0007902000000000, -0.0003062600000000 ] - [ -0.0002613500000000, -0.0000915400000000, 0.0004199500000000 ] - [ -0.0015322300000000, 0.0008680000000000, 0.0006852500000000 ] - [ -0.0018907500000000, -0.0011061300000000, -0.0001856800000000 ] - [ -0.0002167300000000, -0.0001231500000000, -0.0001427200000000 ] - [ -0.0009282900000000, -0.0020002800000000, -0.0027593400000000 ] - [ 0.0000862500000000, 0.0001957000000000, -0.0001872500000000 ]- atom: 55 displacement: [ 0.0022577910285968, 0.0000000000000000, 0.0097417852404571 ] forces: - [ 0.0006197900000000, -0.0013910200000000, 0.0074749100000000 ] - [ 0.0001460700000000, 0.0001207700000000, -0.0010239700000000 ] - [ -0.0005295100000000, 0.0000894200000000, 0.0030449700000000 ] - [ -0.0004250700000000, -0.0000743800000000, -0.0012231000000000 ] - [ -0.0001381200000000, -0.0002589600000000, -0.0009706000000000 ] - [ 0.0012925600000000, -0.0004475400000000, -0.0011603700000000 ] - [ -0.0001333000000000, 0.0001773800000000, -0.0011208700000000 ] - [ -0.0002678400000000, 0.0008296100000000, 0.0054643000000000 ] - [ -0.0001892400000000, -0.0003709000000000, -0.0008343600000000 ] - [ 0.0001107900000000, -0.0002765000000000, -0.0010867800000000 ] - [ 0.0009694900000000, -0.0026291500000000, 0.0066001800000000 ] - [ -0.0008799000000000, 0.0000600300000000, -0.0023245800000000 ] - [ -0.0004351800000000, 0.0001038200000000, 0.0009981300000000 ] - [ -0.0000059000000000, 0.0001443700000000, -0.0012534200000000 ] - [ 0.0026718500000000, 0.0053799900000000, 0.0071607200000000 ] - [ 0.0000439100000000, -0.0000274800000000, -0.0009335700000000 ] - [ -0.0001644000000000, -0.0002868000000000, -0.0010310700000000 ] - [ -0.0011343800000000, -0.0002953700000000, -0.0004226700000000 ] - [ 0.0005413900000000, 0.0001500000000000, -0.0013063100000000 ] - [ -0.0016400300000000, 0.0012436200000000, 0.0049123900000000 ] - [ 0.0001625500000000, -0.0003216000000000, -0.0017202600000000 ] - [ -0.0002261500000000, -0.0002935800000000, -0.0013169800000000 ] - [ -0.0018693600000000, -0.0000020800000000, -0.0001945300000000 ] - [ 0.0006511500000000, 0.0004981900000000, 0.0001947000000000 ] - [ 0.0618084500000000, 0.0625257800000000, 0.0870154200000000 ] - [ 0.0005889000000000, 0.0006497200000000, -0.0045528200000000 ] - [ 0.0018352500000000, 0.0001379600000000, -0.0007909900000000 ] - [ 0.0005362400000000, 0.0001623600000000, -0.0030038300000000 ] - [ -0.0015558900000000, -0.0011214100000000, 0.0068060200000000 ] - [ -0.0009626000000000, -0.0003408200000000, -0.0024619200000000 ] - [ -0.0029925800000000, -0.0015613200000000, -0.0040917200000000 ] - [ 0.0003580500000000, 0.0002565700000000, -0.0032394900000000 ] - [ -0.0013274100000000, 0.0002887200000000, 0.0004320400000000 ] - [ -0.0008028400000000, 0.0008641000000000, -0.0003781900000000 ] - [ 0.0006301500000000, -0.0002626900000000, -0.0006100800000000 ] - [ 0.0010073100000000, -0.0010343800000000, -0.0010229000000000 ] - [ 0.0038101300000000, 0.0011725500000000, -0.0022983500000000 ] - [ 0.0009943900000000, 0.0000639400000000, 0.0000117700000000 ] - [ -0.0000395000000000, -0.0004299200000000, -0.0001238000000000 ] - [ 0.0006743500000000, -0.0009000300000000, -0.0010068000000000 ] - [ 0.0018766100000000, 0.0000377500000000, 0.0002812400000000 ] - [ -0.0009837600000000, 0.0004488300000000, 0.0014883400000000 ] - [ -0.0138603300000000, -0.0155110100000000, -0.0103108600000000 ] - [ -0.0000741800000000, 0.0010770000000000, 0.0026898500000000 ] - [ -0.0020812700000000, -0.0008346700000000, -0.0000317600000000 ] - [ -0.0005306000000000, -0.0000943400000000, 0.0018462000000000 ] - [ 0.0000327000000000, -0.0001430100000000, 0.0018120200000000 ] - [ -0.0014942500000000, -0.0001226300000000, 0.0006920000000000 ] - [ 0.0011598900000000, 0.0003126500000000, 0.0008371300000000 ] - [ 0.0234020000000000, 0.0148512200000000, -0.0034707300000000 ] - [ -0.0005392200000000, -0.0003874300000000, 0.0014595000000000 ] - [ -0.0007251300000000, 0.0001427300000000, 0.0012516800000000 ] - [ -0.0003513400000000, -0.0008218700000000, 0.0036575900000000 ] - [ 0.0026670300000000, 0.0257934500000000, 0.0006208900000000 ] - [ -0.0784416200000000, -0.0897998200000000, -0.1056416800000000 ] - [ 0.0000708600000000, -0.0005937700000000, 0.0016043200000000 ] - [ -0.0007221200000000, -0.0001904100000000, -0.0004218000000000 ] - [ 0.0001456200000000, -0.0000219300000000, 0.0013038300000000 ] - [ -0.0036394500000000, -0.0003458900000000, 0.0011968000000000 ] - [ -0.0001680900000000, 0.0005106900000000, 0.0011793900000000 ] - [ 0.0018943100000000, 0.0022092500000000, -0.0041448300000000 ] - [ 0.0003473500000000, 0.0009851600000000, 0.0018442200000000 ] - [ 0.0027760100000000, -0.0026887800000000, 0.0023310400000000 ] - [ -0.0003303900000000, -0.0000746300000000, 0.0019101400000000 ] - [ 0.0000291900000000, -0.0001872200000000, 0.0017025800000000 ] - [ 0.0024349600000000, -0.0005376400000000, 0.0013699900000000 ] - [ -0.0001936400000000, 0.0001489700000000, 0.0013430400000000 ] - [ -0.0005844700000000, 0.0006083400000000, -0.0030453500000000 ] - [ -0.0002980300000000, -0.0004957200000000, 0.0016488900000000 ] - [ -0.0003581200000000, 0.0006717000000000, 0.0027940700000000 ] - [ -0.0007832100000000, 0.0002011800000000, 0.0013292500000000 ] - [ 0.0023439400000000, -0.0009187700000000, -0.0031464800000000 ] - [ 0.0011581000000000, 0.0005600300000000, -0.0024277200000000 ] - [ -0.0000359700000000, -0.0002369800000000, 0.0008821900000000 ] - [ 0.0017686200000000, 0.0029662300000000, 0.0034953300000000 ] - [ 0.0003544300000000, -0.0001116300000000, 0.0014584700000000 ]- atom: 55 displacement: [ -0.0022577910285968, 0.0000000000000000, -0.0097417852404571 ] forces: - [ -0.0008994000000000, 0.0013905400000000, -0.0066843300000000 ] - [ 0.0001105400000000, 0.0000471500000000, 0.0009652100000000 ] - [ 0.0007713500000000, -0.0002530100000000, -0.0030993100000000 ] - [ 0.0001684900000000, -0.0000933900000000, 0.0012793600000000 ] - [ -0.0002136300000000, -0.0001754900000000, 0.0012461800000000 ] - [ -0.0009353600000000, 0.0000080400000000, 0.0009008800000000 ] - [ 0.0004862400000000, 0.0002567300000000, 0.0008405400000000 ] - [ -0.0001046300000000, -0.0003953800000000, -0.0051933700000000 ] - [ 0.0002314000000000, -0.0002446600000000, 0.0008677800000000 ] - [ -0.0001551900000000, -0.0003368100000000, 0.0010545200000000 ] - [ -0.0009008300000000, 0.0034330400000000, -0.0069031200000000 ] - [ 0.0009305200000000, 0.0005587400000000, 0.0023487100000000 ] - [ 0.0001702300000000, 0.0000620000000000, -0.0009389700000000 ] - [ 0.0002621300000000, 0.0000231500000000, 0.0011947900000000 ] - [ -0.0023362500000000, -0.0053870500000000, -0.0072226000000000 ] - [ -0.0003009400000000, -0.0001404800000000, 0.0009908000000000 ] - [ -0.0001889100000000, -0.0001469100000000, 0.0013088500000000 ] - [ 0.0014776400000000, -0.0001389100000000, 0.0001420100000000 ] - [ -0.0001893100000000, 0.0002860200000000, 0.0010271900000000 ] - [ 0.0013014600000000, -0.0008084800000000, -0.0046241600000000 ] - [ -0.0001156500000000, -0.0002940800000000, 0.0017477100000000 ] - [ 0.0001797200000000, -0.0003195500000000, 0.0012817800000000 ] - [ 0.0018127800000000, 0.0006152500000000, 0.0001573800000000 ] - [ -0.0006073800000000, 0.0001150400000000, -0.0001620800000000 ] - [ -0.0616383300000000, -0.0639398000000000, -0.0862708100000000 ] - [ -0.0013720500000000, -0.0009228600000000, 0.0043634100000000 ] - [ -0.0026104500000000, 0.0001256700000000, 0.0006224000000000 ] - [ 0.0002443100000000, 0.0001053300000000, 0.0031928700000000 ] - [ 0.0023203300000000, 0.0008476400000000, -0.0066053300000000 ] - [ 0.0001762300000000, 0.0000713500000000, 0.0022681500000000 ] - [ 0.0022046700000000, 0.0018270100000000, 0.0038871700000000 ] - [ 0.0004248300000000, 0.0000117000000000, 0.0034260700000000 ] - [ 0.0018767200000000, 0.0010268100000000, -0.0010796500000000 ] - [ 0.0002552200000000, 0.0004489000000000, 0.0010239100000000 ] - [ -0.0011795300000000, -0.0010508400000000, 0.0012565000000000 ] - [ -0.0004516100000000, -0.0002814400000000, 0.0003736700000000 ] - [ -0.0032435400000000, 0.0001531500000000, 0.0016378900000000 ] - [ -0.0015503100000000, 0.0012499200000000, 0.0006374700000000 ] - [ -0.0005185400000000, -0.0008861700000000, 0.0007742100000000 ] - [ -0.0001208900000000, -0.0004147300000000, 0.0003572400000000 ] - [ -0.0018738500000000, -0.0009625000000000, -0.0002752400000000 ] - [ 0.0009783400000000, 0.0004810100000000, -0.0014878200000000 ] - [ 0.0132731100000000, 0.0167258500000000, 0.0099146900000000 ] - [ 0.0006861600000000, 0.0000558300000000, -0.0023368500000000 ] - [ 0.0026939500000000, -0.0002864900000000, 0.0003694200000000 ] - [ -0.0000813900000000, -0.0010354900000000, -0.0021979200000000 ] - [ -0.0005694800000000, -0.0003183900000000, -0.0011128000000000 ] - [ 0.0020161900000000, -0.0003397700000000, -0.0013943600000000 ] - [ -0.0006208800000000, 0.0001490600000000, -0.0015300100000000 ] - [ -0.0242368800000000, -0.0144937800000000, 0.0042731100000000 ] - [ 0.0008318500000000, 0.0002026900000000, -0.0020904100000000 ] - [ 0.0004332700000000, -0.0003271800000000, -0.0006275400000000 ] - [ 0.0000518400000000, 0.0010094100000000, -0.0030336900000000 ] - [ -0.0023371400000000, -0.0259213000000000, -0.0012162200000000 ] - [ 0.0793632500000000, 0.0908119600000000, 0.1046488300000000 ] - [ -0.0003182600000000, 0.0003231000000000, -0.0017252500000000 ] - [ 0.0004792100000000, 0.0004626900000000, 0.0002916400000000 ] - [ 0.0001029100000000, 0.0002939200000000, -0.0011813500000000 ] - [ 0.0036383700000000, -0.0005952300000000, -0.0011971700000000 ] - [ 0.0001724700000000, 0.0004197200000000, -0.0011798700000000 ] - [ -0.0024940700000000, -0.0010753800000000, 0.0037872900000000 ] - [ 0.0002650200000000, 0.0001465100000000, -0.0014905700000000 ] - [ -0.0021497300000000, 0.0015380600000000, -0.0019633900000000 ] - [ -0.0002815900000000, -0.0010558500000000, -0.0022607600000000 ] - [ -0.0005630900000000, -0.0002737700000000, -0.0010044100000000 ] - [ -0.0018887700000000, 0.0000746400000000, -0.0020623700000000 ] - [ 0.0007274300000000, 0.0003149900000000, -0.0020426000000000 ] - [ 0.0000584500000000, -0.0001432600000000, 0.0037390600000000 ] - [ 0.0005918000000000, 0.0003100300000000, -0.0022775900000000 ] - [ 0.0000612400000000, -0.0008543100000000, -0.0021535400000000 ] - [ 0.0004915900000000, -0.0000160200000000, -0.0006975100000000 ] - [ -0.0020410700000000, 0.0011011500000000, 0.0025106500000000 ] - [ -0.0008997700000000, -0.0008289500000000, 0.0025515400000000 ] - [ -0.0002108000000000, -0.0000346200000000, -0.0010037500000000 ] - [ -0.0020148400000000, -0.0026754700000000, -0.0035998400000000 ] - [ -0.0001069500000000, 0.0003839500000000, -0.0013342800000000 ]