# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c81d68d0-7555-42cd-af1b-a8c35de4dde3/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 Ge3Rh2Se3 / R-3 (148) / materials id 976401](https://mdr.nims.go.jp/datasets/b593ed14-db41-4f7c-81d9-ab76e5a2866e) ## 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: "R-3" number: 148 Hall_symbol: "-R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.018493750000006, 3.474778989999996, 4.938529689999995 ] # a - [ -6.018493749999994, 3.474778989999996, 4.938529689999995 ] # b - [ 0.000000000000006, -6.949557980000003, 4.938529689999995 ] # c points: - symbol: Ge # 1 coordinates: [ 0.497825580000000, 0.835264240000001, 0.651896340000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.651896340000000, 0.497825580000001, 0.835264240000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.835264240000000, 0.651896340000001, 0.497825580000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.502174420000000, 0.164735760000000, 0.348103650000000 ] mass: 72.640000 - symbol: Ge # 5 coordinates: [ 0.348103650000000, 0.502174420000000, 0.164735760000000 ] mass: 72.640000 - symbol: Ge # 6 coordinates: [ 0.164735760000000, 0.348103650000000, 0.502174420000000 ] mass: 72.640000 - symbol: Ge # 7 coordinates: [ 0.997892480000000, 0.335578430000001, 0.847685010000000 ] mass: 72.640000 - symbol: Ge # 8 coordinates: [ 0.847685010000000, 0.997892480000001, 0.335578430000000 ] mass: 72.640000 - symbol: Ge # 9 coordinates: [ 0.335578430000000, 0.847685010000001, 0.997892480000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.002107530000000, 0.664421570000003, 0.152315000000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.152315000000000, 0.002107520000003, 0.664421580000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.664421580000000, 0.152314990000003, 0.002107530000000 ] mass: 72.640000 - symbol: Rh # 13 coordinates: [ 0.251636210000000, 0.251636220000003, 0.251636210000000 ] mass: 102.905500 - symbol: Rh # 14 coordinates: [ 0.748363790000000, 0.748363800000001, 0.748363790000000 ] mass: 102.905500 - symbol: Rh # 15 coordinates: [ 0.248685200000000, 0.752305310000001, 0.747975660000000 ] mass: 102.905500 - symbol: Rh # 16 coordinates: [ 0.747975660000000, 0.248685210000001, 0.752305300000000 ] mass: 102.905500 - symbol: Rh # 17 coordinates: [ 0.752305300000000, 0.747975670000001, 0.248685200000000 ] mass: 102.905500 - symbol: Rh # 18 coordinates: [ 0.751314800000000, 0.247694680000000, 0.252024340000000 ] mass: 102.905500 - symbol: Rh # 19 coordinates: [ 0.252024340000000, 0.751314780000000, 0.247694700000000 ] mass: 102.905500 - symbol: Rh # 20 coordinates: [ 0.247694700000000, 0.252024320000000, 0.751314800000000 ] mass: 102.905500 - symbol: Se # 21 coordinates: [ 0.500542530000000, 0.852431010000001, 0.355863070000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.355863070000000, 0.500542530000001, 0.852431010000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.852431010000000, 0.355863070000001, 0.500542530000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.499457470000000, 0.147569000000000, 0.644136940000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.644136940000000, 0.499457470000000, 0.147569000000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.147569000000000, 0.644136940000000, 0.499457470000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.003279990000000, 0.352680890000003, 0.143520710000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.143520710000000, 0.003279990000002, 0.352680890000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.352680890000000, 0.143520710000002, 0.003279990000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.996720010000000, 0.647319100000001, 0.856479290000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.856479290000000, 0.996720000000001, 0.647319110000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.647319110000000, 0.856479280000002, 0.996720010000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.083077264971821, 0.047964681249171, 0.067496472484168 ] # a* - [ -0.083077264971821, 0.047964681249171, 0.067496472484169 ] # b* - [ -0.000000000000000, -0.095929362498342, 0.067496472484168 ] # c*unit_cell: lattice: - [ 12.036987500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.018493750000000, 10.424336970000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.815589070000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.169496860000000, 0.676432380000000, 0.328328720000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.323567620000000, 0.493064480000000, 0.328328720000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.506935520000000, 0.830503140000000, 0.328328720000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.497169810000000, 0.656900960000000, 0.005004610000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.343099040000000, 0.840268850000000, 0.005004610000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.159731150000000, 0.502830190000000, 0.005004610000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.604173840000000, 0.546033630000000, 0.393718640000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.453966370000000, 0.058140210000000, 0.393718640000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.941859790000000, 0.395826160000000, 0.393718640000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.062492830000000, 0.787299700000000, 0.939614700000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.212700300000000, 0.275193120000000, 0.939614700000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.724806880000000, 0.937507170000000, 0.939614700000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.836163520000000, 0.009765710000000, 0.661662060000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 14 coordinates: [ 0.990234290000000, 0.826397810000000, 0.661662060000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 15 coordinates: [ 0.173602190000000, 0.163836480000000, 0.661662060000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 16 coordinates: [ 0.163836480000000, 0.990234290000000, 0.338337940000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 17 coordinates: [ 0.009765710000000, 0.173602190000000, 0.338337940000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 18 coordinates: [ 0.826397810000000, 0.836163520000000, 0.338337940000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 19 coordinates: [ 0.270840510000000, 0.879366960000000, 0.727051970000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 20 coordinates: [ 0.120633040000000, 0.391473540000000, 0.727051970000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 21 coordinates: [ 0.608526460000000, 0.729159490000000, 0.727051970000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 22 coordinates: [ 0.729159490000000, 0.120633040000000, 0.272948030000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 23 coordinates: [ 0.879366960000000, 0.608526460000000, 0.272948030000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 24 coordinates: [ 0.391473540000000, 0.270840510000000, 0.272948030000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 25 coordinates: [ 0.502830190000000, 0.343099040000000, 0.994995390000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 26 coordinates: [ 0.656900960000000, 0.159731150000000, 0.994995390000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 27 coordinates: [ 0.840268850000000, 0.497169810000000, 0.994995390000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 28 coordinates: [ 0.830503140000000, 0.323567620000000, 0.671671280000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 29 coordinates: [ 0.676432380000000, 0.506935520000000, 0.671671280000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 30 coordinates: [ 0.493064480000000, 0.169496860000000, 0.671671280000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 31 coordinates: [ 0.937507170000000, 0.212700300000000, 0.060385300000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 32 coordinates: [ 0.787299700000000, 0.724806880000000, 0.060385300000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 33 coordinates: [ 0.275193120000000, 0.062492830000000, 0.060385300000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 34 coordinates: [ 0.395826160000000, 0.453966370000000, 0.606281360000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 35 coordinates: [ 0.546033630000000, 0.941859790000000, 0.606281360000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 36 coordinates: [ 0.058140210000000, 0.604173840000000, 0.606281360000000 ] mass: 72.640000 reduced_to: 12 - symbol: Rh # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918302880000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415030460000000 ] mass: 102.905500 reduced_to: 38 - symbol: Rh # 39 coordinates: [ 0.999029810000000, 0.501679730000000, 0.249655390000000 ] mass: 102.905500 reduced_to: 39 - symbol: Rh # 40 coordinates: [ 0.498320270000000, 0.497350090000000, 0.249655390000000 ] mass: 102.905500 reduced_to: 40 - symbol: Rh # 41 coordinates: [ 0.502649910000000, 0.000970190000000, 0.249655390000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 42 coordinates: [ 0.667636860000000, 0.831653600000000, 0.083677940000000 ] mass: 102.905500 reduced_to: 42 - symbol: Rh # 43 coordinates: [ 0.168346400000000, 0.835983240000000, 0.083677940000000 ] mass: 102.905500 reduced_to: 43 - symbol: Rh # 44 coordinates: [ 0.164016760000000, 0.332363140000000, 0.083677940000000 ] mass: 102.905500 reduced_to: 44 - symbol: Rh # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251636210000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748363790000000 ] mass: 102.905500 reduced_to: 38 - symbol: Rh # 47 coordinates: [ 0.665696470000000, 0.835013060000000, 0.582988730000000 ] mass: 102.905500 reduced_to: 39 - symbol: Rh # 48 coordinates: [ 0.164986940000000, 0.830683420000000, 0.582988730000000 ] mass: 102.905500 reduced_to: 40 - symbol: Rh # 49 coordinates: [ 0.169316580000000, 0.334303530000000, 0.582988730000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 50 coordinates: [ 0.334303530000000, 0.164986940000000, 0.417011270000000 ] mass: 102.905500 reduced_to: 42 - symbol: Rh # 51 coordinates: [ 0.835013060000000, 0.169316580000000, 0.417011270000000 ] mass: 102.905500 reduced_to: 43 - symbol: Rh # 52 coordinates: [ 0.830683420000000, 0.665696470000000, 0.417011270000000 ] mass: 102.905500 reduced_to: 44 - symbol: Rh # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584969540000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081697120000000 ] mass: 102.905500 reduced_to: 38 - symbol: Rh # 55 coordinates: [ 0.332363140000000, 0.168346400000000, 0.916322060000000 ] mass: 102.905500 reduced_to: 39 - symbol: Rh # 56 coordinates: [ 0.831653600000000, 0.164016760000000, 0.916322060000000 ] mass: 102.905500 reduced_to: 40 - symbol: Rh # 57 coordinates: [ 0.835983240000000, 0.667636860000000, 0.916322060000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 58 coordinates: [ 0.000970190000000, 0.498320270000000, 0.750344610000000 ] mass: 102.905500 reduced_to: 42 - symbol: Rh # 59 coordinates: [ 0.501679730000000, 0.502649910000000, 0.750344610000000 ] mass: 102.905500 reduced_to: 43 - symbol: Rh # 60 coordinates: [ 0.497350090000000, 0.999029810000000, 0.750344610000000 ] mass: 102.905500 reduced_to: 44 - symbol: Se # 61 coordinates: [ 0.264263660000000, 0.880415800000000, 0.236278870000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.119584200000000, 0.383847860000000, 0.236278870000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.616152140000000, 0.735736340000000, 0.236278870000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.402403000000000, 0.452917530000000, 0.097054470000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.547082470000000, 0.949485470000000, 0.097054470000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.050514530000000, 0.597597000000000, 0.097054470000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.170119460000000, 0.689639820000000, 0.833160530000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.310360180000000, 0.480479640000000, 0.833160530000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.519520360000000, 0.829880540000000, 0.833160530000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.496547210000000, 0.643693510000000, 0.500172800000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.356306490000000, 0.852853690000000, 0.500172800000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.147146310000000, 0.503452790000000, 0.500172800000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.930930330000000, 0.213749130000000, 0.569612200000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 74 coordinates: [ 0.786250870000000, 0.717181200000000, 0.569612200000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 75 coordinates: [ 0.282818800000000, 0.069069670000000, 0.569612200000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 76 coordinates: [ 0.069069670000000, 0.786250870000000, 0.430387800000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 77 coordinates: [ 0.213749130000000, 0.282818800000000, 0.430387800000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.717181200000000, 0.930930330000000, 0.430387800000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 79 coordinates: [ 0.836786130000000, 0.022973150000000, 0.166493860000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 80 coordinates: [ 0.977026850000000, 0.813812970000000, 0.166493860000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 81 coordinates: [ 0.186187030000000, 0.163213870000000, 0.166493860000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 82 coordinates: [ 0.163213870000000, 0.977026850000000, 0.833506140000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 83 coordinates: [ 0.022973150000000, 0.186187030000000, 0.833506140000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 84 coordinates: [ 0.813812970000000, 0.836786130000000, 0.833506140000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 85 coordinates: [ 0.597597000000000, 0.547082470000000, 0.902945530000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.452917530000000, 0.050514530000000, 0.902945530000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 87 coordinates: [ 0.949485470000000, 0.402403000000000, 0.902945530000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 88 coordinates: [ 0.735736340000000, 0.119584200000000, 0.763721130000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 89 coordinates: [ 0.880415800000000, 0.616152140000000, 0.763721130000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.383847860000000, 0.264263660000000, 0.763721130000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 91 coordinates: [ 0.503452790000000, 0.356306490000000, 0.499827200000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 92 coordinates: [ 0.643693510000000, 0.147146310000000, 0.499827200000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 93 coordinates: [ 0.852853690000000, 0.496547210000000, 0.499827200000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.829880540000000, 0.310360180000000, 0.166839470000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 95 coordinates: [ 0.689639820000000, 0.519520360000000, 0.166839470000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 96 coordinates: [ 0.480479640000000, 0.170119460000000, 0.166839470000000 ] mass: 78.960000 reduced_to: 72supercell: lattice: - [ 12.036987500000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.018493750000000, 10.424336970000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.815589070000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.169496860000000, 0.676432380000000, 0.328328720000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.323567620000000, 0.493064480000000, 0.328328720000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.506935520000000, 0.830503140000000, 0.328328720000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.497169810000000, 0.656900960000000, 0.005004610000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 5 coordinates: [ 0.343099040000000, 0.840268850000000, 0.005004610000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.159731150000000, 0.502830190000000, 0.005004610000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 7 coordinates: [ 0.604173840000000, 0.546033630000000, 0.393718640000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 8 coordinates: [ 0.453966370000000, 0.058140210000000, 0.393718640000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.941859790000000, 0.395826160000000, 0.393718640000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.062492830000000, 0.787299700000000, 0.939614700000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.212700300000000, 0.275193120000000, 0.939614700000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.724806880000000, 0.937507170000000, 0.939614700000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 13 coordinates: [ 0.836163520000000, 0.009765710000000, 0.661662060000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 14 coordinates: [ 0.990234290000000, 0.826397810000000, 0.661662060000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 15 coordinates: [ 0.173602190000000, 0.163836480000000, 0.661662060000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 16 coordinates: [ 0.163836480000000, 0.990234290000000, 0.338337940000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 17 coordinates: [ 0.009765710000000, 0.173602190000000, 0.338337940000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 18 coordinates: [ 0.826397810000000, 0.836163520000000, 0.338337940000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 19 coordinates: [ 0.270840510000000, 0.879366960000000, 0.727051970000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 20 coordinates: [ 0.120633040000000, 0.391473540000000, 0.727051970000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 21 coordinates: [ 0.608526460000000, 0.729159490000000, 0.727051970000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 22 coordinates: [ 0.729159490000000, 0.120633040000000, 0.272948030000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 23 coordinates: [ 0.879366960000000, 0.608526460000000, 0.272948030000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 24 coordinates: [ 0.391473540000000, 0.270840510000000, 0.272948030000000 ] mass: 72.640000 reduced_to: 12 - symbol: Ge # 25 coordinates: [ 0.502830190000000, 0.343099040000000, 0.994995390000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 26 coordinates: [ 0.656900960000000, 0.159731150000000, 0.994995390000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 27 coordinates: [ 0.840268850000000, 0.497169810000000, 0.994995390000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 28 coordinates: [ 0.830503140000000, 0.323567620000000, 0.671671280000000 ] mass: 72.640000 reduced_to: 4 - symbol: Ge # 29 coordinates: [ 0.676432380000000, 0.506935520000000, 0.671671280000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 30 coordinates: [ 0.493064480000000, 0.169496860000000, 0.671671280000000 ] mass: 72.640000 reduced_to: 6 - symbol: Ge # 31 coordinates: [ 0.937507170000000, 0.212700300000000, 0.060385300000000 ] mass: 72.640000 reduced_to: 7 - symbol: Ge # 32 coordinates: [ 0.787299700000000, 0.724806880000000, 0.060385300000000 ] mass: 72.640000 reduced_to: 8 - symbol: Ge # 33 coordinates: [ 0.275193120000000, 0.062492830000000, 0.060385300000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 34 coordinates: [ 0.395826160000000, 0.453966370000000, 0.606281360000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 35 coordinates: [ 0.546033630000000, 0.941859790000000, 0.606281360000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 36 coordinates: [ 0.058140210000000, 0.604173840000000, 0.606281360000000 ] mass: 72.640000 reduced_to: 12 - symbol: Rh # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.918302880000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.415030460000000 ] mass: 102.905500 reduced_to: 38 - symbol: Rh # 39 coordinates: [ 0.999029810000000, 0.501679730000000, 0.249655390000000 ] mass: 102.905500 reduced_to: 39 - symbol: Rh # 40 coordinates: [ 0.498320270000000, 0.497350090000000, 0.249655390000000 ] mass: 102.905500 reduced_to: 40 - symbol: Rh # 41 coordinates: [ 0.502649910000000, 0.000970190000000, 0.249655390000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 42 coordinates: [ 0.667636860000000, 0.831653600000000, 0.083677940000000 ] mass: 102.905500 reduced_to: 42 - symbol: Rh # 43 coordinates: [ 0.168346400000000, 0.835983240000000, 0.083677940000000 ] mass: 102.905500 reduced_to: 43 - symbol: Rh # 44 coordinates: [ 0.164016760000000, 0.332363140000000, 0.083677940000000 ] mass: 102.905500 reduced_to: 44 - symbol: Rh # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.251636210000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.748363790000000 ] mass: 102.905500 reduced_to: 38 - symbol: Rh # 47 coordinates: [ 0.665696470000000, 0.835013060000000, 0.582988730000000 ] mass: 102.905500 reduced_to: 39 - symbol: Rh # 48 coordinates: [ 0.164986940000000, 0.830683420000000, 0.582988730000000 ] mass: 102.905500 reduced_to: 40 - symbol: Rh # 49 coordinates: [ 0.169316580000000, 0.334303530000000, 0.582988730000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 50 coordinates: [ 0.334303530000000, 0.164986940000000, 0.417011270000000 ] mass: 102.905500 reduced_to: 42 - symbol: Rh # 51 coordinates: [ 0.835013060000000, 0.169316580000000, 0.417011270000000 ] mass: 102.905500 reduced_to: 43 - symbol: Rh # 52 coordinates: [ 0.830683420000000, 0.665696470000000, 0.417011270000000 ] mass: 102.905500 reduced_to: 44 - symbol: Rh # 53 coordinates: [ 0.666666670000000, 0.333333330000000, 0.584969540000000 ] mass: 102.905500 reduced_to: 37 - symbol: Rh # 54 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081697120000000 ] mass: 102.905500 reduced_to: 38 - symbol: Rh # 55 coordinates: [ 0.332363140000000, 0.168346400000000, 0.916322060000000 ] mass: 102.905500 reduced_to: 39 - symbol: Rh # 56 coordinates: [ 0.831653600000000, 0.164016760000000, 0.916322060000000 ] mass: 102.905500 reduced_to: 40 - symbol: Rh # 57 coordinates: [ 0.835983240000000, 0.667636860000000, 0.916322060000000 ] mass: 102.905500 reduced_to: 41 - symbol: Rh # 58 coordinates: [ 0.000970190000000, 0.498320270000000, 0.750344610000000 ] mass: 102.905500 reduced_to: 42 - symbol: Rh # 59 coordinates: [ 0.501679730000000, 0.502649910000000, 0.750344610000000 ] mass: 102.905500 reduced_to: 43 - symbol: Rh # 60 coordinates: [ 0.497350090000000, 0.999029810000000, 0.750344610000000 ] mass: 102.905500 reduced_to: 44 - symbol: Se # 61 coordinates: [ 0.264263660000000, 0.880415800000000, 0.236278870000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.119584200000000, 0.383847860000000, 0.236278870000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.616152140000000, 0.735736340000000, 0.236278870000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.402403000000000, 0.452917530000000, 0.097054470000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.547082470000000, 0.949485470000000, 0.097054470000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.050514530000000, 0.597597000000000, 0.097054470000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.170119460000000, 0.689639820000000, 0.833160530000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.310360180000000, 0.480479640000000, 0.833160530000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 69 coordinates: [ 0.519520360000000, 0.829880540000000, 0.833160530000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.496547210000000, 0.643693510000000, 0.500172800000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 71 coordinates: [ 0.356306490000000, 0.852853690000000, 0.500172800000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 72 coordinates: [ 0.147146310000000, 0.503452790000000, 0.500172800000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 73 coordinates: [ 0.930930330000000, 0.213749130000000, 0.569612200000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 74 coordinates: [ 0.786250870000000, 0.717181200000000, 0.569612200000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 75 coordinates: [ 0.282818800000000, 0.069069670000000, 0.569612200000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 76 coordinates: [ 0.069069670000000, 0.786250870000000, 0.430387800000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 77 coordinates: [ 0.213749130000000, 0.282818800000000, 0.430387800000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 78 coordinates: [ 0.717181200000000, 0.930930330000000, 0.430387800000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 79 coordinates: [ 0.836786130000000, 0.022973150000000, 0.166493860000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 80 coordinates: [ 0.977026850000000, 0.813812970000000, 0.166493860000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 81 coordinates: [ 0.186187030000000, 0.163213870000000, 0.166493860000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 82 coordinates: [ 0.163213870000000, 0.977026850000000, 0.833506140000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 83 coordinates: [ 0.022973150000000, 0.186187030000000, 0.833506140000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 84 coordinates: [ 0.813812970000000, 0.836786130000000, 0.833506140000000 ] mass: 78.960000 reduced_to: 72 - symbol: Se # 85 coordinates: [ 0.597597000000000, 0.547082470000000, 0.902945530000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 86 coordinates: [ 0.452917530000000, 0.050514530000000, 0.902945530000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 87 coordinates: [ 0.949485470000000, 0.402403000000000, 0.902945530000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 88 coordinates: [ 0.735736340000000, 0.119584200000000, 0.763721130000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 89 coordinates: [ 0.880415800000000, 0.616152140000000, 0.763721130000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 90 coordinates: [ 0.383847860000000, 0.264263660000000, 0.763721130000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 91 coordinates: [ 0.503452790000000, 0.356306490000000, 0.499827200000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 92 coordinates: [ 0.643693510000000, 0.147146310000000, 0.499827200000000 ] mass: 78.960000 reduced_to: 68 - symbol: Se # 93 coordinates: [ 0.852853690000000, 0.496547210000000, 0.499827200000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 94 coordinates: [ 0.829880540000000, 0.310360180000000, 0.166839470000000 ] mass: 78.960000 reduced_to: 70 - symbol: Se # 95 coordinates: [ 0.689639820000000, 0.519520360000000, 0.166839470000000 ] mass: 78.960000 reduced_to: 71 - symbol: Se # 96 coordinates: [ 0.480479640000000, 0.170119460000000, 0.166839470000000 ] mass: 78.960000 reduced_to: 72displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1062272100000000, -0.0222455500000000, -0.0463199600000000 ] - [ 0.0049113200000000, -0.0070354700000000, -0.0011893200000000 ] - [ 0.0058798600000000, 0.0064749300000000, -0.0014687400000000 ] - [ -0.0000269600000000, -0.0000898500000000, -0.0001684800000000 ] - [ 0.0001201700000000, -0.0001083900000000, -0.0000743400000000 ] - [ -0.0004453800000000, 0.0004252400000000, -0.0000289100000000 ] - [ 0.0015140100000000, -0.0002888600000000, -0.0006289000000000 ] - [ -0.0001228400000000, 0.0006673100000000, -0.0008233800000000 ] - [ -0.0015868600000000, 0.0040295600000000, -0.0037631400000000 ] - [ 0.0000438700000000, 0.0001357900000000, -0.0001734000000000 ] - [ -0.0000462800000000, -0.0000127100000000, -0.0001906100000000 ] - [ 0.0000482100000000, -0.0001275300000000, -0.0002368900000000 ] - [ 0.0003268300000000, 0.0000501400000000, 0.0002011600000000 ] - [ 0.0003793300000000, 0.0001351600000000, -0.0011561500000000 ] - [ 0.0000513800000000, -0.0004054900000000, 0.0000902100000000 ] - [ -0.0013688600000000, -0.0057242400000000, 0.0059555600000000 ] - [ -0.0002645900000000, -0.0007656300000000, 0.0004561900000000 ] - [ 0.0017051800000000, -0.0003870900000000, 0.0007306600000000 ] - [ 0.0003067300000000, -0.0005123600000000, -0.0006675900000000 ] - [ 0.0000080600000000, -0.0001222300000000, 0.0002888500000000 ] - [ 0.0002153600000000, 0.0000342600000000, 0.0001660600000000 ] - [ 0.0004812500000000, 0.0004749800000000, 0.0004378000000000 ] - [ 0.0082916100000000, 0.0010422400000000, 0.0030535500000000 ] - [ 0.0002620100000000, -0.0005461300000000, 0.0001695500000000 ] - [ 0.0002882900000000, 0.0002239100000000, -0.0000862000000000 ] - [ -0.0001948300000000, 0.0002126600000000, -0.0000367200000000 ] - [ 0.0003224900000000, -0.0000249200000000, 0.0000838400000000 ] - [ -0.0001842100000000, 0.0001177500000000, -0.0000883400000000 ] - [ 0.0000924300000000, 0.0001827800000000, -0.0003407500000000 ] - [ -0.0001271100000000, -0.0000504800000000, -0.0002846200000000 ] - [ 0.0005338900000000, 0.0000299700000000, -0.0001135600000000 ] - [ 0.0002478700000000, 0.0003550600000000, 0.0002791700000000 ] - [ -0.0001381300000000, -0.0001400700000000, -0.0002833300000000 ] - [ 0.0005036600000000, -0.0002673600000000, 0.0003987100000000 ] - [ 0.0007214600000000, 0.0003847100000000, 0.0007275900000000 ] - [ -0.0012455800000000, 0.0015096300000000, -0.0004879100000000 ] - [ 0.0001614500000000, -0.0003249300000000, 0.0002595400000000 ] - [ 0.0436887100000000, 0.0007572400000000, 0.0210706000000000 ] - [ 0.0253146000000000, 0.0174252100000000, 0.0127670800000000 ] - [ -0.0017682400000000, 0.0009610500000000, 0.0002955300000000 ] - [ -0.0012504700000000, 0.0007876600000000, -0.0008420500000000 ] - [ -0.0007118300000000, -0.0001179300000000, 0.0001483100000000 ] - [ 0.0006373100000000, -0.0011237300000000, 0.0004266200000000 ] - [ 0.0003261600000000, 0.0001424600000000, 0.0001837900000000 ] - [ 0.0001625400000000, 0.0011447800000000, -0.0015923000000000 ] - [ -0.0000027800000000, 0.0000844300000000, -0.0000313100000000 ] - [ -0.0005155500000000, -0.0000030300000000, -0.0003340200000000 ] - [ -0.0022690300000000, 0.0009577400000000, 0.0011419800000000 ] - [ 0.0004971600000000, 0.0005172200000000, -0.0002598100000000 ] - [ 0.0006458900000000, 0.0012363700000000, -0.0012494500000000 ] - [ 0.0006388300000000, -0.0000004700000000, 0.0002791200000000 ] - [ -0.0008586900000000, 0.0002341800000000, -0.0002652300000000 ] - [ -0.0000155300000000, 0.0000470300000000, 0.0003446900000000 ] - [ -0.0002736800000000, -0.0007830500000000, -0.0005599600000000 ] - [ -0.0001541800000000, 0.0001347500000000, 0.0002991000000000 ] - [ -0.0000154200000000, 0.0000098200000000, 0.0001669400000000 ] - [ -0.0001504500000000, -0.0002336600000000, 0.0000116100000000 ] - [ 0.0003335700000000, -0.0001887300000000, -0.0002911900000000 ] - [ -0.0001495400000000, 0.0001107500000000, -0.0000603900000000 ] - [ -0.0002605000000000, 0.0001786200000000, 0.0004410600000000 ] - [ 0.0072659900000000, -0.0010629600000000, 0.0020218200000000 ] - [ -0.0010951300000000, 0.0001915600000000, -0.0005115600000000 ] - [ -0.0008962500000000, -0.0003776700000000, 0.0001882100000000 ] - [ 0.0000246900000000, 0.0000574900000000, -0.0005413200000000 ] - [ -0.0002042100000000, -0.0000181800000000, -0.0002136200000000 ] - [ -0.0005944600000000, 0.0000256000000000, 0.0014348500000000 ] - [ 0.0000602800000000, 0.0003301700000000, 0.0005209100000000 ] - [ -0.0000894400000000, -0.0001085600000000, -0.0000460300000000 ] - [ 0.0000478700000000, 0.0000219800000000, -0.0001339700000000 ] - [ 0.0058029900000000, -0.0011115300000000, 0.0048490200000000 ] - [ -0.0018846100000000, 0.0032187800000000, 0.0043678500000000 ] - [ -0.0005477400000000, -0.0035960000000000, 0.0044439700000000 ] - [ -0.0002161800000000, -0.0000867100000000, -0.0000001000000000 ] - [ 0.0005645400000000, -0.0001048100000000, 0.0004007100000000 ] - [ 0.0000037400000000, -0.0003138900000000, -0.0000366100000000 ] - [ 0.0136754400000000, -0.0021441800000000, -0.0065767700000000 ] - [ -0.0000105600000000, 0.0004780600000000, 0.0000843200000000 ] - [ -0.0004891600000000, -0.0007002900000000, 0.0000479100000000 ] - [ -0.0001585400000000, 0.0001817900000000, -0.0001692300000000 ] - [ -0.0006160100000000, -0.0000496100000000, -0.0000952200000000 ] - [ -0.0000267000000000, 0.0003290200000000, -0.0001235900000000 ] - [ 0.0000913500000000, -0.0000174000000000, 0.0002856300000000 ] - [ 0.0000657600000000, 0.0001438800000000, 0.0001335400000000 ] - [ -0.0001160900000000, 0.0000234500000000, 0.0000548600000000 ] - [ -0.0000371500000000, -0.0000548100000000, -0.0000273200000000 ] - [ 0.0001349800000000, 0.0000243500000000, -0.0002595300000000 ] - [ -0.0000872600000000, 0.0000202400000000, -0.0000543200000000 ] - [ 0.0001428500000000, 0.0002116600000000, -0.0002537100000000 ] - [ 0.0000147400000000, -0.0002025200000000, -0.0000912300000000 ] - [ 0.0000186400000000, 0.0000247000000000, -0.0000107100000000 ] - [ -0.0001641400000000, 0.0002150900000000, 0.0003127800000000 ] - [ -0.0002163900000000, 0.0000526800000000, -0.0001533700000000 ] - [ 0.0005921000000000, 0.0002423700000000, -0.0001006400000000 ] - [ -0.0004001200000000, 0.0042328800000000, 0.0023518000000000 ] - [ -0.0006690900000000, 0.0003530700000000, 0.0008471700000000 ] - [ 0.0007265100000000, -0.0000152200000000, 0.0002756100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1050280300000000, 0.0226363600000000, 0.0450910000000000 ] - [ -0.0048345700000000, 0.0070771300000000, 0.0014173500000000 ] - [ -0.0059183000000000, -0.0064522400000000, 0.0016854100000000 ] - [ -0.0000895300000000, -0.0001205700000000, 0.0002028800000000 ] - [ 0.0001081100000000, 0.0000976600000000, 0.0001207700000000 ] - [ 0.0003075600000000, -0.0002230700000000, 0.0000825900000000 ] - [ -0.0015580300000000, 0.0002296800000000, 0.0004121600000000 ] - [ 0.0001834000000000, -0.0006622700000000, 0.0005933800000000 ] - [ 0.0015714300000000, -0.0039519500000000, 0.0035344300000000 ] - [ -0.0000117400000000, -0.0001175500000000, -0.0001014400000000 ] - [ 0.0000162700000000, 0.0000108100000000, -0.0000970700000000 ] - [ -0.0000337000000000, 0.0000706700000000, -0.0000427000000000 ] - [ -0.0001349200000000, 0.0000304900000000, -0.0003267800000000 ] - [ -0.0005553800000000, 0.0000365800000000, 0.0010187800000000 ] - [ -0.0000849600000000, 0.0001817500000000, -0.0002315800000000 ] - [ 0.0011745100000000, 0.0056430300000000, -0.0058206700000000 ] - [ 0.0004346500000000, 0.0005848900000000, -0.0003277100000000 ] - [ -0.0016555800000000, 0.0006064100000000, -0.0005831500000000 ] - [ -0.0004868200000000, 0.0004749200000000, 0.0005569900000000 ] - [ 0.0001277100000000, -0.0000156200000000, -0.0003911400000000 ] - [ -0.0001650200000000, 0.0001268700000000, -0.0002796400000000 ] - [ -0.0003072700000000, -0.0004346300000000, -0.0003314500000000 ] - [ -0.0085713100000000, -0.0009147400000000, -0.0029725200000000 ] - [ -0.0003048400000000, 0.0003749300000000, -0.0000593800000000 ] - [ -0.0001734200000000, -0.0000172000000000, 0.0000468100000000 ] - [ -0.0000318900000000, -0.0002022800000000, -0.0000057400000000 ] - [ -0.0001854300000000, -0.0001740500000000, -0.0001402100000000 ] - [ 0.0000318900000000, -0.0000459900000000, -0.0001723700000000 ] - [ -0.0000907800000000, -0.0003313500000000, 0.0000849400000000 ] - [ 0.0002639000000000, 0.0001326300000000, 0.0000427300000000 ] - [ -0.0005720800000000, -0.0000586400000000, 0.0003905400000000 ] - [ -0.0002154500000000, -0.0003543200000000, 0.0000005900000000 ] - [ 0.0001238000000000, 0.0001896900000000, 0.0005691700000000 ] - [ -0.0004373700000000, 0.0003280800000000, -0.0001727700000000 ] - [ -0.0007741500000000, -0.0003885900000000, -0.0005063100000000 ] - [ 0.0012834700000000, -0.0015938900000000, 0.0007152500000000 ] - [ -0.0001500900000000, 0.0003366400000000, -0.0002501800000000 ] - [ -0.0418824500000000, -0.0008350400000000, -0.0199012100000000 ] - [ -0.0253244000000000, -0.0178349000000000, -0.0128779300000000 ] - [ 0.0016906600000000, -0.0009254400000000, -0.0000972500000000 ] - [ 0.0012610900000000, -0.0008495300000000, 0.0010343900000000 ] - [ 0.0006492900000000, 0.0000609300000000, -0.0001849100000000 ] - [ -0.0005407300000000, 0.0011054400000000, -0.0004593800000000 ] - [ -0.0003380800000000, -0.0000461300000000, -0.0002256000000000 ] - [ -0.0001522600000000, -0.0011324400000000, 0.0017593000000000 ] - [ -0.0000074900000000, -0.0000974400000000, -0.0001442300000000 ] - [ 0.0005872800000000, 0.0000483200000000, 0.0004679700000000 ] - [ 0.0022015700000000, -0.0009271400000000, -0.0009731400000000 ] - [ -0.0005033600000000, -0.0006067600000000, 0.0003919600000000 ] - [ -0.0007118500000000, -0.0012789800000000, 0.0011242800000000 ] - [ -0.0005662200000000, -0.0000461900000000, -0.0004129600000000 ] - [ 0.0007789900000000, -0.0001293600000000, 0.0001463700000000 ] - [ 0.0000218200000000, -0.0000317100000000, -0.0001456400000000 ] - [ 0.0002625500000000, 0.0007764700000000, 0.0005576700000000 ] - [ 0.0002124400000000, -0.0000812400000000, -0.0002595600000000 ] - [ -0.0000733700000000, 0.0000117900000000, -0.0001278400000000 ] - [ 0.0001647400000000, 0.0001389200000000, 0.0000355700000000 ] - [ -0.0003718200000000, 0.0001409800000000, 0.0000982200000000 ] - [ 0.0002196500000000, -0.0001400400000000, -0.0001205500000000 ] - [ 0.0002546500000000, -0.0001055100000000, -0.0006430500000000 ] - [ -0.0072849200000000, 0.0008443700000000, -0.0018066700000000 ] - [ 0.0011872500000000, -0.0001389800000000, 0.0006552100000000 ] - [ 0.0008002500000000, 0.0004353600000000, -0.0000438300000000 ] - [ -0.0000327200000000, 0.0000380200000000, 0.0003939800000000 ] - [ 0.0001274000000000, -0.0000406300000000, 0.0000760600000000 ] - [ 0.0006972700000000, -0.0000738200000000, -0.0015828100000000 ] - [ -0.0001708400000000, -0.0001897100000000, -0.0007069000000000 ] - [ 0.0000220100000000, -0.0000522600000000, -0.0001461900000000 ] - [ 0.0001315000000000, -0.0000021200000000, -0.0000557500000000 ] - [ -0.0055804200000000, 0.0009341200000000, -0.0045772200000000 ] - [ 0.0019297800000000, -0.0030582800000000, -0.0041801100000000 ] - [ 0.0003529500000000, 0.0035748500000000, -0.0042497400000000 ] - [ 0.0002097100000000, -0.0000088000000000, 0.0001305500000000 ] - [ -0.0004839400000000, 0.0001449300000000, -0.0002709200000000 ] - [ -0.0000906700000000, 0.0003665500000000, 0.0001663600000000 ] - [ -0.0141617800000000, 0.0025250800000000, 0.0067420300000000 ] - [ -0.0000726400000000, -0.0005168100000000, -0.0002054100000000 ] - [ 0.0005689400000000, 0.0006350800000000, -0.0001715500000000 ] - [ 0.0000509800000000, -0.0000338200000000, -0.0000226300000000 ] - [ 0.0005472300000000, -0.0001038000000000, -0.0001071000000000 ] - [ 0.0002057900000000, -0.0003143400000000, -0.0000770200000000 ] - [ 0.0000165400000000, -0.0001315700000000, -0.0000966000000000 ] - [ 0.0000071500000000, 0.0000131700000000, 0.0000641700000000 ] - [ -0.0000623100000000, -0.0000422300000000, 0.0001432500000000 ] - [ 0.0000434900000000, -0.0000427400000000, 0.0001682700000000 ] - [ -0.0000603800000000, 0.0000346900000000, 0.0003935700000000 ] - [ -0.0000056800000000, 0.0000206600000000, 0.0001931200000000 ] - [ -0.0001302200000000, -0.0001094400000000, 0.0001109000000000 ] - [ -0.0001094600000000, 0.0001576800000000, -0.0000471400000000 ] - [ 0.0000711900000000, -0.0000884600000000, -0.0001332500000000 ] - [ 0.0000650700000000, -0.0000749400000000, -0.0004969200000000 ] - [ 0.0001397300000000, -0.0002043500000000, -0.0000387500000000 ] - [ -0.0004202400000000, -0.0002319800000000, -0.0000900900000000 ] - [ 0.0005118300000000, -0.0043697100000000, -0.0021745100000000 ] - [ 0.0007368800000000, -0.0002111000000000, -0.0006657300000000 ] - [ -0.0009015200000000, -0.0000099300000000, -0.0000860600000000 ]- atom: 1 displacement: [ -0.0049999999964155, 0.0086602540399139, 0.0000000000000000 ] forces: - [ 0.0336037700000000, -0.0821330500000000, 0.0124168300000000 ] - [ -0.0053595900000000, 0.0037430400000000, -0.0001797400000000 ] - [ -0.0005662500000000, -0.0039887100000000, 0.0019336100000000 ] - [ -0.0000597600000000, -0.0001112800000000, 0.0002249600000000 ] - [ 0.0006088200000000, -0.0001539600000000, -0.0008854000000000 ] - [ -0.0001881500000000, 0.0000688000000000, 0.0005209500000000 ] - [ -0.0013191900000000, 0.0004074300000000, 0.0002273700000000 ] - [ 0.0010390800000000, 0.0013558400000000, 0.0012634500000000 ] - [ 0.0034560400000000, 0.0048196500000000, -0.0046524800000000 ] - [ 0.0000185900000000, 0.0003428900000000, -0.0006676400000000 ] - [ -0.0001801900000000, 0.0001395100000000, 0.0000624300000000 ] - [ 0.0000472500000000, 0.0000680000000000, -0.0001699300000000 ] - [ 0.0000839300000000, 0.0001073400000000, -0.0002681800000000 ] - [ -0.0007917600000000, -0.0000318300000000, 0.0009781500000000 ] - [ -0.0003202000000000, 0.0002253800000000, -0.0003831400000000 ] - [ -0.0044049800000000, 0.0084052100000000, -0.0004971600000000 ] - [ 0.0000805700000000, 0.0018406300000000, -0.0007644900000000 ] - [ -0.0016535800000000, 0.0001988600000000, -0.0005130900000000 ] - [ -0.0004147000000000, 0.0003419400000000, 0.0006400200000000 ] - [ 0.0000675700000000, 0.0000409800000000, -0.0005986600000000 ] - [ -0.0000482000000000, 0.0000813200000000, -0.0001072100000000 ] - [ 0.0003777900000000, 0.0010313600000000, -0.0005346000000000 ] - [ 0.0016760900000000, -0.0038194100000000, -0.0012449300000000 ] - [ -0.0005939300000000, 0.0008643600000000, -0.0001929700000000 ] - [ -0.0000495700000000, 0.0001137500000000, 0.0002365800000000 ] - [ 0.0001258300000000, 0.0002187800000000, -0.0001099300000000 ] - [ 0.0005247200000000, -0.0000428500000000, 0.0003409400000000 ] - [ 0.0000505500000000, 0.0002491900000000, -0.0003591100000000 ] - [ 0.0000509100000000, -0.0002715900000000, -0.0000336400000000 ] - [ 0.0002126700000000, 0.0002629900000000, 0.0000252300000000 ] - [ -0.0006280300000000, 0.0005831300000000, 0.0006942500000000 ] - [ -0.0002002300000000, -0.0005527300000000, 0.0003375100000000 ] - [ -0.0006525700000000, 0.0013604000000000, -0.0008181700000000 ] - [ -0.0002957600000000, 0.0007733900000000, -0.0003352100000000 ] - [ 0.0004944100000000, 0.0002976100000000, 0.0002569200000000 ] - [ 0.0015903400000000, -0.0022532900000000, -0.0000774300000000 ] - [ 0.0000875400000000, 0.0001488900000000, -0.0003155000000000 ] - [ -0.0206881700000000, 0.0103158900000000, -0.0099068500000000 ] - [ 0.0014124300000000, 0.0270413900000000, 0.0122702200000000 ] - [ 0.0019124100000000, -0.0005353300000000, 0.0001827000000000 ] - [ 0.0016997700000000, -0.0010698000000000, 0.0013011600000000 ] - [ 0.0003234100000000, -0.0000221400000000, -0.0001339200000000 ] - [ -0.0006604900000000, -0.0025248200000000, -0.0002330200000000 ] - [ 0.0001579700000000, -0.0004370800000000, -0.0003729600000000 ] - [ 0.0011737100000000, -0.0012389500000000, 0.0010202800000000 ] - [ 0.0001348500000000, -0.0003256300000000, 0.0000553400000000 ] - [ -0.0005572200000000, -0.0001662600000000, -0.0000167600000000 ] - [ 0.0018755600000000, -0.0000644000000000, -0.0009388700000000 ] - [ -0.0004289300000000, -0.0002974700000000, 0.0006833000000000 ] - [ 0.0001991900000000, -0.0020977300000000, -0.0004024200000000 ] - [ -0.0008957600000000, -0.0011557200000000, 0.0009482400000000 ] - [ 0.0009700800000000, -0.0004913800000000, -0.0008158000000000 ] - [ -0.0005140000000000, -0.0000253800000000, 0.0002534100000000 ] - [ 0.0000979200000000, 0.0003252400000000, -0.0001014000000000 ] - [ 0.0001881400000000, -0.0000992500000000, -0.0001320700000000 ] - [ -0.0000688000000000, -0.0002780500000000, -0.0001416500000000 ] - [ 0.0000127400000000, 0.0001607700000000, 0.0005169800000000 ] - [ -0.0006062900000000, 0.0002256100000000, 0.0005559400000000 ] - [ 0.0002123300000000, -0.0000756800000000, -0.0000369400000000 ] - [ -0.0000678800000000, -0.0002989100000000, -0.0008000800000000 ] - [ -0.0018487700000000, 0.0280203400000000, -0.0167079900000000 ] - [ -0.0016879000000000, 0.0035182300000000, 0.0031581700000000 ] - [ 0.0003288500000000, 0.0001361200000000, 0.0000328400000000 ] - [ -0.0002509600000000, -0.0001115300000000, 0.0004772100000000 ] - [ 0.0003574400000000, -0.0001451900000000, -0.0000419100000000 ] - [ 0.0006904600000000, -0.0021638600000000, 0.0010105300000000 ] - [ -0.0000189100000000, -0.0000385200000000, -0.0000337600000000 ] - [ 0.0001034500000000, 0.0000001600000000, -0.0001823900000000 ] - [ 0.0002977200000000, 0.0000700400000000, -0.0001031500000000 ] - [ -0.0026587800000000, -0.0016123000000000, -0.0020427600000000 ] - [ 0.0014618400000000, -0.0012013500000000, 0.0002133300000000 ] - [ 0.0000354800000000, 0.0033092500000000, -0.0050198900000000 ] - [ 0.0001803000000000, 0.0001007200000000, -0.0005385500000000 ] - [ -0.0002131800000000, 0.0002356600000000, 0.0003870900000000 ] - [ -0.0000607200000000, 0.0005220600000000, 0.0004194700000000 ] - [ -0.0105085100000000, 0.0074619500000000, 0.0075580200000000 ] - [ -0.0001551100000000, -0.0001638000000000, 0.0002153300000000 ] - [ 0.0004736400000000, -0.0004120300000000, -0.0003110000000000 ] - [ 0.0000622600000000, -0.0002509800000000, 0.0003215200000000 ] - [ -0.0012720400000000, 0.0000675900000000, -0.0006326500000000 ] - [ 0.0001353000000000, 0.0001491900000000, -0.0002207700000000 ] - [ 0.0001325300000000, -0.0000365300000000, 0.0000684500000000 ] - [ 0.0000532800000000, -0.0000642500000000, -0.0000029100000000 ] - [ -0.0002680800000000, -0.0000116300000000, 0.0000852900000000 ] - [ 0.0003096300000000, 0.0002477300000000, -0.0000450100000000 ] - [ 0.0000905000000000, -0.0000255100000000, 0.0003419100000000 ] - [ -0.0001254200000000, -0.0001869300000000, 0.0001938700000000 ] - [ -0.0001368300000000, -0.0001187600000000, 0.0000709400000000 ] - [ -0.0000642800000000, -0.0000303200000000, -0.0002723200000000 ] - [ 0.0000849500000000, -0.0000660000000000, -0.0000644200000000 ] - [ 0.0002262500000000, -0.0002335300000000, -0.0003026100000000 ] - [ 0.0000821600000000, -0.0000702400000000, -0.0002701400000000 ] - [ -0.0003340100000000, -0.0007698200000000, 0.0007363700000000 ] - [ 0.0027109900000000, 0.0011212800000000, 0.0020787300000000 ] - [ 0.0002053900000000, 0.0005931000000000, -0.0008755900000000 ] - [ -0.0007716900000000, 0.0005627700000000, 0.0000933500000000 ]- atom: 1 displacement: [ 0.0049999999964155, -0.0086602540399139, 0.0000000000000000 ] forces: - [ -0.0331194500000000, 0.0811441600000000, -0.0118030900000000 ] - [ 0.0054486800000000, -0.0036370500000000, 0.0004321800000000 ] - [ 0.0004197100000000, 0.0039271400000000, -0.0016946100000000 ] - [ -0.0000540500000000, -0.0000999900000000, -0.0001904700000000 ] - [ -0.0003799900000000, 0.0001452300000000, 0.0009314300000000 ] - [ 0.0000470600000000, 0.0001326600000000, -0.0004710400000000 ] - [ 0.0012767900000000, -0.0004598600000000, -0.0004559100000000 ] - [ -0.0009748100000000, -0.0013491400000000, -0.0014900400000000 ] - [ -0.0035476700000000, -0.0047896400000000, 0.0044611900000000 ] - [ 0.0000239800000000, -0.0003251400000000, 0.0003913700000000 ] - [ 0.0001540900000000, -0.0001401300000000, -0.0003520600000000 ] - [ -0.0000348600000000, -0.0001238700000000, -0.0001092100000000 ] - [ 0.0001067600000000, -0.0000248600000000, 0.0001452200000000 ] - [ 0.0006207600000000, 0.0002019500000000, -0.0011146900000000 ] - [ 0.0002945400000000, -0.0004490100000000, 0.0002464500000000 ] - [ 0.0041717600000000, -0.0084317000000000, 0.0006355600000000 ] - [ 0.0000928000000000, -0.0020350100000000, 0.0009088800000000 ] - [ 0.0016975900000000, 0.0000226400000000, 0.0006527900000000 ] - [ 0.0002393300000000, -0.0003808500000000, -0.0007542100000000 ] - [ 0.0000672300000000, -0.0001831200000000, 0.0004989800000000 ] - [ 0.0001003400000000, 0.0000802700000000, -0.0000044500000000 ] - [ -0.0002068100000000, -0.0010067800000000, 0.0006421800000000 ] - [ -0.0017769100000000, 0.0039904000000000, 0.0013675500000000 ] - [ 0.0005490700000000, -0.0010393400000000, 0.0002998500000000 ] - [ 0.0001653900000000, 0.0000931400000000, -0.0002702700000000 ] - [ -0.0003552700000000, -0.0002138000000000, 0.0000709400000000 ] - [ -0.0003835300000000, -0.0001566200000000, -0.0003944900000000 ] - [ -0.0002020200000000, -0.0001789700000000, 0.0000955200000000 ] - [ -0.0000466600000000, 0.0001208700000000, -0.0002238500000000 ] - [ -0.0000792900000000, -0.0001851400000000, -0.0002719600000000 ] - [ 0.0005935300000000, -0.0006126400000000, -0.0004214700000000 ] - [ 0.0002302900000000, 0.0005499600000000, -0.0000500900000000 ] - [ 0.0006476900000000, -0.0013119400000000, 0.0011032100000000 ] - [ 0.0003579400000000, -0.0007266600000000, 0.0005692000000000 ] - [ -0.0005559200000000, -0.0002980400000000, -0.0000372700000000 ] - [ -0.0015684900000000, 0.0021850600000000, 0.0003088700000000 ] - [ -0.0000765700000000, -0.0001392500000000, 0.0003275700000000 ] - [ 0.0210800400000000, -0.0102255900000000, 0.0099841500000000 ] - [ -0.0016980500000000, -0.0273215600000000, -0.0123878600000000 ] - [ -0.0019875300000000, 0.0005664800000000, 0.0000070800000000 ] - [ -0.0016724800000000, 0.0010359000000000, -0.0011073800000000 ] - [ -0.0003809400000000, -0.0000342600000000, 0.0000897700000000 ] - [ 0.0007180600000000, 0.0025257700000000, 0.0001415200000000 ] - [ -0.0001740600000000, 0.0005369000000000, 0.0003222000000000 ] - [ -0.0011693900000000, 0.0012622200000000, -0.0008556400000000 ] - [ -0.0001463000000000, 0.0003142700000000, -0.0002332600000000 ] - [ 0.0006232500000000, 0.0002074200000000, 0.0001506000000000 ] - [ -0.0019481100000000, 0.0001109900000000, 0.0011072000000000 ] - [ 0.0004297300000000, 0.0001985000000000, -0.0005499300000000 ] - [ -0.0002637400000000, 0.0020632300000000, 0.0002734000000000 ] - [ 0.0009808300000000, 0.0011227600000000, -0.0010875700000000 ] - [ -0.0010121100000000, 0.0005764900000000, 0.0006784800000000 ] - [ 0.0005247700000000, 0.0000421100000000, -0.0000581600000000 ] - [ -0.0001107600000000, -0.0003380900000000, 0.0000929900000000 ] - [ -0.0001326300000000, 0.0001551500000000, 0.0001736600000000 ] - [ -0.0000194900000000, 0.0002994600000000, 0.0001817200000000 ] - [ 0.0000034900000000, -0.0002540000000000, -0.0004675800000000 ] - [ 0.0005742400000000, -0.0002718200000000, -0.0007538100000000 ] - [ -0.0001418700000000, 0.0000506700000000, -0.0001508900000000 ] - [ 0.0000649600000000, 0.0003757000000000, 0.0006033000000000 ] - [ 0.0018525400000000, -0.0272387900000000, 0.0162202500000000 ] - [ 0.0018265800000000, -0.0035375900000000, -0.0030752100000000 ] - [ -0.0004182400000000, -0.0000726000000000, 0.0001085900000000 ] - [ 0.0002460000000000, 0.0002054900000000, -0.0006213500000000 ] - [ -0.0004369700000000, 0.0000826100000000, -0.0000934500000000 ] - [ -0.0006023000000000, 0.0021321200000000, -0.0011510600000000 ] - [ -0.0000897100000000, 0.0001800800000000, -0.0001498800000000 ] - [ -0.0001712400000000, -0.0001611600000000, -0.0000089400000000 ] - [ -0.0001180500000000, -0.0000502200000000, -0.0000887500000000 ] - [ 0.0027517000000000, 0.0014777100000000, 0.0022322000000000 ] - [ -0.0013937100000000, 0.0013437200000000, -0.0000529000000000 ] - [ -0.0002242100000000, -0.0033371600000000, 0.0052777000000000 ] - [ -0.0001857400000000, -0.0002004700000000, 0.0006722100000000 ] - [ 0.0002957000000000, -0.0001929700000000, -0.0002630200000000 ] - [ -0.0000255700000000, -0.0004662600000000, -0.0002890500000000 ] - [ 0.0100499100000000, -0.0070617600000000, -0.0073446500000000 ] - [ 0.0000703300000000, 0.0001187700000000, -0.0003419000000000 ] - [ -0.0003905200000000, 0.0003587200000000, 0.0001807700000000 ] - [ -0.0001712800000000, 0.0003986400000000, -0.0005180700000000 ] - [ 0.0011970100000000, -0.0002217800000000, 0.0004266600000000 ] - [ 0.0000464900000000, -0.0001346400000000, 0.0000249900000000 ] - [ -0.0000230500000000, -0.0001107000000000, 0.0001223300000000 ] - [ 0.0000193500000000, 0.0002228800000000, 0.0002014400000000 ] - [ 0.0000896900000000, -0.0000079200000000, 0.0001120800000000 ] - [ -0.0003002900000000, -0.0003442600000000, 0.0001832500000000 ] - [ -0.0000168200000000, 0.0000845000000000, -0.0002071800000000 ] - [ 0.0000337000000000, 0.0002280500000000, -0.0000563800000000 ] - [ 0.0001503800000000, 0.0002197500000000, -0.0002130500000000 ] - [ -0.0000295100000000, -0.0000155400000000, 0.0001348600000000 ] - [ 0.0000061700000000, 0.0000036700000000, -0.0000817800000000 ] - [ -0.0003216300000000, 0.0003791000000000, 0.0001201900000000 ] - [ -0.0001592500000000, -0.0000836900000000, 0.0000787700000000 ] - [ 0.0005134500000000, 0.0007845300000000, -0.0009341300000000 ] - [ -0.0026103800000000, -0.0012533100000000, -0.0018927500000000 ] - [ -0.0001414000000000, -0.0004379800000000, 0.0010622500000000 ] - [ 0.0005959600000000, -0.0005851000000000, 0.0000912300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0457306400000000, -0.0124483300000000, -0.0946799000000000 ] - [ -0.0002427200000000, -0.0018717100000000, -0.0032153500000000 ] - [ -0.0003844800000000, 0.0016365700000000, -0.0032210400000000 ] - [ -0.0002418000000000, 0.0000289700000000, 0.0002697300000000 ] - [ -0.0003283500000000, -0.0003216700000000, 0.0009147100000000 ] - [ -0.0009717800000000, 0.0007339100000000, 0.0009151400000000 ] - [ -0.0005217400000000, 0.0001156900000000, -0.0000783100000000 ] - [ -0.0004180400000000, 0.0005224200000000, -0.0028637900000000 ] - [ -0.0021180400000000, -0.0010944100000000, -0.0046911400000000 ] - [ 0.0002237900000000, -0.0004159900000000, 0.0011033100000000 ] - [ 0.0000030700000000, 0.0000256500000000, 0.0002969100000000 ] - [ -0.0000296800000000, 0.0001351300000000, 0.0001301900000000 ] - [ 0.0000277300000000, 0.0002958400000000, 0.0003778400000000 ] - [ -0.0005646900000000, -0.0000631100000000, 0.0009509400000000 ] - [ -0.0001041400000000, -0.0000398300000000, 0.0004598600000000 ] - [ 0.0057848800000000, 0.0027116400000000, -0.0086580600000000 ] - [ 0.0000124200000000, 0.0006289100000000, -0.0011574900000000 ] - [ -0.0008207800000000, 0.0001410300000000, -0.0011523100000000 ] - [ -0.0001050100000000, 0.0000426400000000, 0.0011633000000000 ] - [ 0.0001480100000000, -0.0002206600000000, 0.0006702600000000 ] - [ -0.0000044100000000, 0.0001688800000000, 0.0005182800000000 ] - [ 0.0000216600000000, -0.0001983500000000, 0.0001162400000000 ] - [ 0.0044382100000000, -0.0020571500000000, -0.0030933300000000 ] - [ 0.0001435200000000, -0.0006505500000000, -0.0006035600000000 ] - [ 0.0003204100000000, 0.0000179300000000, 0.0004235500000000 ] - [ 0.0000402700000000, 0.0002791200000000, 0.0005098300000000 ] - [ 0.0011045000000000, 0.0005473300000000, 0.0009880000000000 ] - [ -0.0000347600000000, -0.0002036500000000, 0.0001843200000000 ] - [ 0.0000177100000000, -0.0002545000000000, 0.0001877300000000 ] - [ 0.0001619100000000, 0.0002320600000000, 0.0001938500000000 ] - [ -0.0007728900000000, 0.0002317300000000, 0.0007030900000000 ] - [ 0.0004367200000000, 0.0000856500000000, 0.0004916000000000 ] - [ 0.0003938500000000, -0.0007566900000000, 0.0013194300000000 ] - [ 0.0002764500000000, -0.0005697200000000, 0.0005851900000000 ] - [ 0.0013166200000000, 0.0007993300000000, 0.0012712500000000 ] - [ -0.0010834500000000, -0.0000651900000000, 0.0021484800000000 ] - [ 0.0002502600000000, -0.0001260600000000, -0.0007784000000000 ] - [ 0.0242548500000000, 0.0011345700000000, 0.0321514400000000 ] - [ 0.0100948200000000, 0.0189950700000000, 0.0291322800000000 ] - [ 0.0004544700000000, 0.0004061100000000, 0.0005443500000000 ] - [ -0.0010149800000000, 0.0016061700000000, 0.0000095000000000 ] - [ -0.0001637200000000, -0.0001210000000000, -0.0001439700000000 ] - [ 0.0001736000000000, -0.0004699200000000, 0.0001331800000000 ] - [ 0.0003907900000000, -0.0001181700000000, -0.0002269200000000 ] - [ -0.0012861800000000, -0.0008083600000000, 0.0024146700000000 ] - [ -0.0000816100000000, 0.0001143000000000, -0.0008117000000000 ] - [ -0.0007321400000000, -0.0001656100000000, -0.0004729600000000 ] - [ -0.0002833600000000, 0.0002161300000000, -0.0003942900000000 ] - [ 0.0009823500000000, -0.0000378700000000, 0.0002353100000000 ] - [ -0.0008013900000000, -0.0004004300000000, 0.0024707600000000 ] - [ 0.0007304500000000, -0.0000193000000000, 0.0008709500000000 ] - [ 0.0014805200000000, -0.0006851800000000, -0.0002103700000000 ] - [ -0.0001148300000000, 0.0000035600000000, 0.0001599100000000 ] - [ -0.0004299000000000, -0.0004300600000000, -0.0002829000000000 ] - [ -0.0001059800000000, 0.0002237100000000, -0.0006218900000000 ] - [ 0.0002200700000000, -0.0002722700000000, -0.0008442500000000 ] - [ -0.0004346100000000, -0.0000042100000000, -0.0009367100000000 ] - [ 0.0004180300000000, -0.0000850700000000, -0.0008967200000000 ] - [ -0.0000262700000000, 0.0002428300000000, -0.0007714000000000 ] - [ -0.0003262300000000, -0.0002260800000000, -0.0009952400000000 ] - [ -0.0001951700000000, -0.0160706000000000, 0.0188397500000000 ] - [ -0.0013825900000000, 0.0030153600000000, 0.0008726000000000 ] - [ 0.0002040200000000, 0.0000308800000000, 0.0001767600000000 ] - [ -0.0001103700000000, -0.0000617200000000, 0.0001570700000000 ] - [ -0.0004075600000000, 0.0000522500000000, 0.0003104800000000 ] - [ 0.0010505300000000, 0.0008782100000000, 0.0034959000000000 ] - [ -0.0000171900000000, 0.0000270300000000, -0.0002255100000000 ] - [ -0.0000397000000000, -0.0001136700000000, -0.0002190400000000 ] - [ 0.0001487200000000, 0.0000006400000000, -0.0001116900000000 ] - [ 0.0052086600000000, -0.0006166100000000, 0.0008911700000000 ] - [ 0.0017610000000000, 0.0032388300000000, 0.0041494100000000 ] - [ 0.0013947400000000, -0.0049836600000000, 0.0062048700000000 ] - [ -0.0001447300000000, -0.0002008600000000, 0.0002958800000000 ] - [ 0.0001386600000000, 0.0002902200000000, 0.0003657100000000 ] - [ 0.0000191000000000, 0.0004823200000000, 0.0000861400000000 ] - [ -0.0055077500000000, 0.0030226700000000, 0.0125669300000000 ] - [ 0.0000876000000000, 0.0001447200000000, -0.0000995800000000 ] - [ -0.0001153400000000, 0.0001157400000000, -0.0005206200000000 ] - [ 0.0006185000000000, 0.0002746000000000, -0.0002635100000000 ] - [ 0.0004513100000000, -0.0001878300000000, -0.0004438300000000 ] - [ 0.0003226800000000, -0.0001394300000000, 0.0000972600000000 ] - [ 0.0001291500000000, -0.0001331300000000, -0.0002092100000000 ] - [ 0.0000020300000000, 0.0000788800000000, -0.0000243000000000 ] - [ -0.0000841300000000, 0.0000244300000000, 0.0000646800000000 ] - [ -0.0000910600000000, -0.0001257800000000, 0.0000218200000000 ] - [ 0.0000961500000000, 0.0001008800000000, 0.0000554800000000 ] - [ -0.0000475200000000, -0.0000334900000000, -0.0002643000000000 ] - [ -0.0000647700000000, -0.0000412500000000, -0.0000934300000000 ] - [ 0.0000980700000000, 0.0001163400000000, -0.0000065100000000 ] - [ -0.0000286800000000, 0.0000812500000000, -0.0002195900000000 ] - [ 0.0003234200000000, 0.0004926700000000, -0.0001859300000000 ] - [ -0.0001181200000000, -0.0003607900000000, -0.0000481700000000 ] - [ -0.0000997000000000, -0.0008629700000000, 0.0005974600000000 ] - [ 0.0023183400000000, 0.0042988900000000, 0.0003118600000000 ] - [ -0.0001606500000000, 0.0003296900000000, 0.0001310700000000 ] - [ 0.0001990600000000, -0.0002865200000000, 0.0000295500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0456643500000000, 0.0123557600000000, 0.0945781200000000 ] - [ 0.0002292600000000, 0.0020430500000000, 0.0034517000000000 ] - [ 0.0002291500000000, -0.0017286600000000, 0.0034454600000000 ] - [ 0.0001258100000000, -0.0002381000000000, -0.0002319200000000 ] - [ 0.0005540400000000, 0.0003113000000000, -0.0008657600000000 ] - [ 0.0008477800000000, -0.0005380800000000, -0.0008647300000000 ] - [ 0.0004683300000000, -0.0001644100000000, -0.0001494200000000 ] - [ 0.0004846400000000, -0.0005171700000000, 0.0026372100000000 ] - [ 0.0020732900000000, 0.0012099500000000, 0.0044486300000000 ] - [ -0.0001865500000000, 0.0004364200000000, -0.0013751500000000 ] - [ -0.0000297300000000, -0.0000257300000000, -0.0005801700000000 ] - [ 0.0000423700000000, -0.0001901900000000, -0.0004057500000000 ] - [ 0.0001598000000000, -0.0002125500000000, -0.0005032600000000 ] - [ 0.0003940300000000, 0.0002327400000000, -0.0010897000000000 ] - [ 0.0000764200000000, -0.0001817400000000, -0.0005984000000000 ] - [ -0.0059918700000000, -0.0027782000000000, 0.0087947000000000 ] - [ 0.0001587300000000, -0.0008043000000000, 0.0012906000000000 ] - [ 0.0008542300000000, 0.0000792900000000, 0.0012970600000000 ] - [ -0.0000665500000000, -0.0000856000000000, -0.0012768500000000 ] - [ -0.0000102800000000, 0.0000802500000000, -0.0007643200000000 ] - [ 0.0000543100000000, -0.0000067100000000, -0.0006312500000000 ] - [ 0.0001465500000000, 0.0002305400000000, -0.0000051200000000 ] - [ -0.0045630000000000, 0.0022110100000000, 0.0032222200000000 ] - [ -0.0001919200000000, 0.0004903000000000, 0.0007140700000000 ] - [ -0.0002051100000000, 0.0001894100000000, -0.0004570000000000 ] - [ -0.0002683000000000, -0.0002686600000000, -0.0005468700000000 ] - [ -0.0009896100000000, -0.0007576700000000, -0.0010502000000000 ] - [ -0.0001195000000000, 0.0002742900000000, -0.0004434800000000 ] - [ -0.0000141600000000, 0.0001040800000000, -0.0004407600000000 ] - [ -0.0000266400000000, -0.0001515500000000, -0.0004347400000000 ] - [ 0.0007354500000000, -0.0002567000000000, -0.0004238500000000 ] - [ -0.0004063400000000, -0.0000883700000000, -0.0002011700000000 ] - [ -0.0004056100000000, 0.0008072200000000, -0.0010332600000000 ] - [ -0.0002102500000000, 0.0006251900000000, -0.0003533500000000 ] - [ -0.0013568300000000, -0.0007980200000000, -0.0010357700000000 ] - [ 0.0011028800000000, -0.0000073100000000, -0.0018955400000000 ] - [ -0.0002400900000000, 0.0001362500000000, 0.0007966400000000 ] - [ -0.0233491500000000, -0.0011510000000000, -0.0320091100000000 ] - [ -0.0104143500000000, -0.0196065500000000, -0.0292050000000000 ] - [ -0.0005207800000000, -0.0003853100000000, -0.0003507500000000 ] - [ 0.0010259300000000, -0.0016652100000000, 0.0001798900000000 ] - [ 0.0001056300000000, 0.0000660600000000, 0.0001049300000000 ] - [ -0.0001064400000000, 0.0005053500000000, -0.0002361300000000 ] - [ -0.0004097900000000, 0.0002134000000000, 0.0001842700000000 ] - [ 0.0012988900000000, 0.0008129900000000, -0.0022259400000000 ] - [ 0.0000679100000000, -0.0001233000000000, 0.0006360500000000 ] - [ 0.0007928400000000, 0.0002059500000000, 0.0006062000000000 ] - [ 0.0001688300000000, -0.0001443800000000, 0.0005816500000000 ] - [ -0.0009668500000000, -0.0000660200000000, -0.0000892300000000 ] - [ 0.0007456200000000, 0.0003443000000000, -0.0026123900000000 ] - [ -0.0006471700000000, -0.0000249500000000, -0.0009958800000000 ] - [ -0.0014867900000000, 0.0007746500000000, 0.0000808300000000 ] - [ 0.0001199200000000, 0.0000112800000000, 0.0000430300000000 ] - [ 0.0004214500000000, 0.0004217400000000, 0.0002719800000000 ] - [ 0.0001603400000000, -0.0001692500000000, 0.0006606700000000 ] - [ -0.0003086200000000, 0.0002964000000000, 0.0008845400000000 ] - [ 0.0004523100000000, -0.0000896500000000, 0.0009875200000000 ] - [ -0.0004544000000000, 0.0000423000000000, 0.0007032700000000 ] - [ 0.0000942800000000, -0.0002680100000000, 0.0005889900000000 ] - [ 0.0003222800000000, 0.0003025600000000, 0.0008025400000000 ] - [ 0.0001418200000000, 0.0164110100000000, -0.0188918200000000 ] - [ 0.0014766100000000, -0.0029977400000000, -0.0007231100000000 ] - [ -0.0002920400000000, 0.0000328000000000, -0.0000297400000000 ] - [ 0.0001031200000000, 0.0001583600000000, -0.0002930100000000 ] - [ 0.0003305900000000, -0.0001111400000000, -0.0004432300000000 ] - [ -0.0009609100000000, -0.0009225400000000, -0.0036775100000000 ] - [ -0.0000922800000000, 0.0001169100000000, 0.0000433300000000 ] - [ -0.0000288000000000, -0.0000449500000000, 0.0000289800000000 ] - [ 0.0000287700000000, 0.0000194800000000, -0.0000782600000000 ] - [ -0.0050878600000000, 0.0004635900000000, -0.0006885100000000 ] - [ -0.0016812700000000, -0.0030428500000000, -0.0039385700000000 ] - [ -0.0015713000000000, 0.0049218300000000, -0.0059601400000000 ] - [ 0.0001352900000000, 0.0001054700000000, -0.0001641600000000 ] - [ -0.0000577400000000, -0.0002459200000000, -0.0002358400000000 ] - [ -0.0001042800000000, -0.0004284000000000, 0.0000508300000000 ] - [ 0.0052608700000000, -0.0027472100000000, -0.0124598200000000 ] - [ -0.0001707300000000, -0.0001945100000000, -0.0000254000000000 ] - [ 0.0002054900000000, -0.0001703800000000, 0.0003907000000000 ] - [ -0.0007232700000000, -0.0001276600000000, 0.0000745000000000 ] - [ -0.0005244700000000, 0.0000323600000000, 0.0002393600000000 ] - [ -0.0001423000000000, 0.0001557700000000, -0.0002919600000000 ] - [ -0.0000203600000000, -0.0000130200000000, 0.0004045700000000 ] - [ 0.0000706500000000, 0.0000804200000000, 0.0002252800000000 ] - [ -0.0000901300000000, -0.0000426900000000, 0.0001350700000000 ] - [ 0.0000986100000000, 0.0000292600000000, 0.0001212200000000 ] - [ -0.0000212900000000, -0.0000408800000000, 0.0000799700000000 ] - [ -0.0000462200000000, 0.0000770800000000, 0.0004083900000000 ] - [ 0.0000778200000000, 0.0001467500000000, -0.0000471500000000 ] - [ -0.0001922900000000, -0.0001608900000000, -0.0001272600000000 ] - [ 0.0001179800000000, -0.0001419200000000, 0.0000776200000000 ] - [ -0.0004196400000000, -0.0003496200000000, 0.0000058900000000 ] - [ 0.0000379900000000, 0.0002093500000000, -0.0001421300000000 ] - [ 0.0002751400000000, 0.0008673900000000, -0.0007806300000000 ] - [ -0.0022139900000000, -0.0044599500000000, -0.0001199000000000 ] - [ 0.0002284000000000, -0.0001685100000000, 0.0000597800000000 ] - [ -0.0003789300000000, 0.0002622800000000, 0.0001621000000000 ]- atom: 7 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016150200000000, -0.0006418100000000, -0.0003629300000000 ] - [ 0.0085061500000000, 0.0019423700000000, 0.0021625600000000 ] - [ 0.0005961900000000, -0.0011782300000000, 0.0007981900000000 ] - [ -0.0000318100000000, -0.0000942600000000, 0.0002220200000000 ] - [ 0.0001542800000000, 0.0000935600000000, -0.0001027900000000 ] - [ 0.0001364000000000, -0.0000236700000000, 0.0000390700000000 ] - [ -0.1101484800000000, -0.0366909200000000, -0.0356948100000000 ] - [ 0.0000610900000000, -0.0003445200000000, 0.0001605800000000 ] - [ 0.0013454400000000, -0.0003847500000000, -0.0008262200000000 ] - [ 0.0002630700000000, 0.0001604100000000, -0.0002843600000000 ] - [ -0.0001342300000000, -0.0000346400000000, -0.0000378400000000 ] - [ 0.0000074300000000, -0.0000631500000000, -0.0002216500000000 ] - [ 0.0006447500000000, -0.0003444200000000, -0.0008151700000000 ] - [ 0.0005420300000000, 0.0006870200000000, 0.0004120900000000 ] - [ -0.0003832200000000, -0.0001189700000000, -0.0002050200000000 ] - [ 0.0003031000000000, 0.0005183000000000, 0.0000027000000000 ] - [ 0.0003685000000000, 0.0003704900000000, 0.0004765200000000 ] - [ -0.0042608300000000, 0.0064564400000000, -0.0040422700000000 ] - [ 0.0001558100000000, 0.0000071100000000, 0.0001922300000000 ] - [ 0.0001153700000000, -0.0000882000000000, -0.0002359500000000 ] - [ -0.0006374800000000, -0.0001020900000000, -0.0012213200000000 ] - [ 0.0001031200000000, -0.0001625300000000, 0.0000453200000000 ] - [ 0.0051929400000000, 0.0004972000000000, -0.0070412300000000 ] - [ -0.0008096600000000, 0.0029626400000000, 0.0008246900000000 ] - [ 0.0004547500000000, -0.0000438800000000, -0.0000376100000000 ] - [ -0.0000980700000000, -0.0000503100000000, -0.0000808200000000 ] - [ 0.0001644200000000, -0.0001384900000000, -0.0001964400000000 ] - [ 0.0003944800000000, -0.0000729000000000, 0.0001122000000000 ] - [ -0.0004211400000000, -0.0011477800000000, 0.0004445300000000 ] - [ 0.0000618900000000, 0.0000891300000000, -0.0001024300000000 ] - [ 0.0002228200000000, -0.0000494200000000, 0.0002061900000000 ] - [ -0.0003252600000000, 0.0003670700000000, -0.0002763800000000 ] - [ 0.0000329700000000, 0.0000493900000000, 0.0001201600000000 ] - [ -0.0014323600000000, 0.0073835700000000, -0.0029951600000000 ] - [ 0.0004824700000000, -0.0011244800000000, 0.0000149100000000 ] - [ 0.0013552500000000, 0.0006186100000000, 0.0009529800000000 ] - [ -0.0000726200000000, 0.0001642600000000, -0.0000155500000000 ] - [ -0.0009219600000000, 0.0002225800000000, -0.0002812200000000 ] - [ -0.0016706800000000, -0.0000153800000000, 0.0010982700000000 ] - [ 0.0239214500000000, 0.0041639100000000, 0.0188691700000000 ] - [ -0.0000156700000000, 0.0001907200000000, -0.0000249400000000 ] - [ 0.0006366900000000, 0.0002242400000000, 0.0004695200000000 ] - [ 0.0000185200000000, -0.0002836500000000, 0.0003022900000000 ] - [ -0.0002516000000000, -0.0002264100000000, -0.0008617400000000 ] - [ 0.0005432700000000, -0.0008422400000000, 0.0007734000000000 ] - [ -0.0002291500000000, 0.0003763400000000, 0.0002938000000000 ] - [ -0.0018455900000000, 0.0005631300000000, 0.0014734700000000 ] - [ -0.0006587800000000, -0.0003722000000000, -0.0001911000000000 ] - [ 0.0002594000000000, -0.0016677400000000, 0.0001258000000000 ] - [ 0.0004754300000000, 0.0004360800000000, -0.0008260700000000 ] - [ -0.0004493600000000, -0.0001395000000000, -0.0001591200000000 ] - [ 0.0502247800000000, 0.0197970900000000, 0.0115376400000000 ] - [ -0.0011908800000000, -0.0016133700000000, 0.0010441600000000 ] - [ 0.0002210700000000, 0.0001286900000000, 0.0002860200000000 ] - [ 0.0002141500000000, 0.0001210500000000, 0.0000048900000000 ] - [ -0.0001706000000000, 0.0000517200000000, 0.0000773500000000 ] - [ -0.0000103900000000, -0.0000254300000000, 0.0003859400000000 ] - [ -0.0001422100000000, -0.0002096200000000, -0.0002201700000000 ] - [ 0.0009945200000000, -0.0013149600000000, 0.0002557300000000 ] - [ 0.0001515200000000, 0.0002150800000000, -0.0001479800000000 ] - [ -0.0000734000000000, 0.0001255200000000, 0.0002378600000000 ] - [ -0.0006595400000000, 0.0005833600000000, 0.0006940500000000 ] - [ 0.0006976600000000, -0.0030738800000000, 0.0037234100000000 ] - [ -0.0005407000000000, 0.0010859600000000, 0.0043890500000000 ] - [ 0.0000009000000000, -0.0000956200000000, 0.0000196200000000 ] - [ 0.0001900400000000, -0.0000399500000000, -0.0002652000000000 ] - [ -0.0001612500000000, 0.0002613300000000, -0.0001235100000000 ] - [ 0.0000276000000000, 0.0000641400000000, -0.0002890700000000 ] - [ 0.0000006600000000, 0.0000694900000000, -0.0001398800000000 ] - [ 0.0143696700000000, -0.0049952800000000, -0.0038295200000000 ] - [ 0.0005874500000000, 0.0003014500000000, 0.0000706000000000 ] - [ 0.0002123300000000, 0.0001794500000000, -0.0001228300000000 ] - [ 0.0003652700000000, 0.0004176200000000, 0.0004859800000000 ] - [ -0.0020805500000000, 0.0029625200000000, 0.0039693700000000 ] - [ 0.0000033200000000, 0.0002269700000000, 0.0002226400000000 ] - [ 0.0054762900000000, 0.0049623400000000, 0.0002860400000000 ] - [ -0.0007547700000000, -0.0001114400000000, 0.0000512800000000 ] - [ 0.0001451100000000, -0.0011845000000000, 0.0005642200000000 ] - [ -0.0003003400000000, 0.0001918000000000, -0.0002690100000000 ] - [ -0.0002326700000000, -0.0001337900000000, 0.0005536700000000 ] - [ -0.0003262900000000, -0.0002604400000000, -0.0001022400000000 ] - [ 0.0001628400000000, -0.0003095000000000, 0.0001872900000000 ] - [ 0.0000575600000000, -0.0001419900000000, -0.0000587900000000 ] - [ -0.0000074700000000, 0.0002412600000000, 0.0002095900000000 ] - [ -0.0001465300000000, -0.0000292300000000, 0.0003710000000000 ] - [ 0.0000306500000000, 0.0000694400000000, 0.0002090400000000 ] - [ -0.0000290500000000, 0.0000963400000000, -0.0000945700000000 ] - [ 0.0000541400000000, 0.0002473600000000, 0.0001384100000000 ] - [ -0.0002643300000000, -0.0000012400000000, -0.0000547000000000 ] - [ 0.0002094900000000, 0.0000619600000000, 0.0000457600000000 ] - [ 0.0070790300000000, 0.0010764200000000, -0.0000637200000000 ] - [ -0.0000496900000000, -0.0001846900000000, -0.0001887700000000 ] - [ 0.0026984600000000, -0.0011266200000000, 0.0026520200000000 ] - [ 0.0001343100000000, -0.0005097500000000, -0.0000354300000000 ] - [ -0.0012712600000000, 0.0000897400000000, -0.0001524900000000 ] - [ -0.0002334100000000, -0.0003647900000000, 0.0000327300000000 ]- atom: 7 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0014548000000000, 0.0005822100000000, 0.0006273900000000 ] - [ -0.0086517700000000, -0.0018054000000000, -0.0019303800000000 ] - [ -0.0007408100000000, 0.0011010700000000, -0.0005529000000000 ] - [ -0.0000842500000000, -0.0001181200000000, -0.0001856800000000 ] - [ 0.0000772500000000, -0.0001026700000000, 0.0001464300000000 ] - [ -0.0002718200000000, 0.0002241500000000, 0.0000134700000000 ] - [ 0.1086269900000000, 0.0350325800000000, 0.0350561100000000 ] - [ -0.0000021900000000, 0.0003419600000000, -0.0003762200000000 ] - [ -0.0013681800000000, 0.0004592600000000, 0.0005922300000000 ] - [ -0.0002280800000000, -0.0001400400000000, 0.0000076900000000 ] - [ 0.0001101200000000, 0.0000379000000000, -0.0002475400000000 ] - [ 0.0000056500000000, 0.0000072400000000, -0.0000566200000000 ] - [ -0.0004617900000000, 0.0004278900000000, 0.0006921800000000 ] - [ -0.0007040600000000, -0.0005152600000000, -0.0005445200000000 ] - [ 0.0003562800000000, -0.0000993600000000, 0.0000646100000000 ] - [ -0.0004822000000000, -0.0006092300000000, 0.0001277700000000 ] - [ -0.0001954800000000, -0.0005475100000000, -0.0003435000000000 ] - [ 0.0042300700000000, -0.0062248500000000, 0.0041557500000000 ] - [ -0.0003280000000000, -0.0000425200000000, -0.0003053000000000 ] - [ 0.0000209300000000, -0.0000511800000000, 0.0001348500000000 ] - [ 0.0006814100000000, 0.0002634100000000, 0.0011113500000000 ] - [ 0.0000695600000000, 0.0001934100000000, 0.0000675000000000 ] - [ -0.0052467200000000, -0.0003450500000000, 0.0070358900000000 ] - [ 0.0007748300000000, -0.0031366400000000, -0.0007232300000000 ] - [ -0.0003389700000000, 0.0002529600000000, 0.0000011900000000 ] - [ -0.0001322100000000, 0.0000550800000000, 0.0000387800000000 ] - [ -0.0000297800000000, -0.0000613600000000, 0.0001441300000000 ] - [ -0.0005450700000000, 0.0001400900000000, -0.0003744700000000 ] - [ 0.0004196700000000, 0.0009815700000000, -0.0006973200000000 ] - [ 0.0000714000000000, -0.0000081800000000, -0.0001453100000000 ] - [ -0.0002613600000000, 0.0000252200000000, 0.0000741000000000 ] - [ 0.0003503400000000, -0.0003684700000000, 0.0005605800000000 ] - [ -0.0000455100000000, 0.0000040000000000, 0.0001601300000000 ] - [ 0.0014815200000000, -0.0073238300000000, 0.0032349800000000 ] - [ -0.0005465500000000, 0.0011169900000000, 0.0002065800000000 ] - [ -0.0012987600000000, -0.0006850700000000, -0.0007115000000000 ] - [ 0.0000806800000000, -0.0001522200000000, 0.0000329300000000 ] - [ 0.0008329300000000, -0.0002176300000000, 0.0000961400000000 ] - [ 0.0017072500000000, 0.0000650800000000, -0.0008912900000000 ] - [ -0.0240332100000000, -0.0042652500000000, -0.0191556300000000 ] - [ 0.0000199400000000, -0.0002662000000000, 0.0002222800000000 ] - [ -0.0006962700000000, -0.0002850200000000, -0.0005118900000000 ] - [ 0.0000711300000000, 0.0002611800000000, -0.0003441900000000 ] - [ 0.0002378000000000, 0.0003281600000000, 0.0008235000000000 ] - [ -0.0005264200000000, 0.0008522500000000, -0.0005918000000000 ] - [ 0.0002171700000000, -0.0003938400000000, -0.0004726800000000 ] - [ 0.0019279800000000, -0.0004779000000000, -0.0013291000000000 ] - [ 0.0005831100000000, 0.0004099700000000, 0.0003253200000000 ] - [ -0.0002643400000000, 0.0015604600000000, 0.0000089300000000 ] - [ -0.0005363000000000, -0.0004648100000000, 0.0007075600000000 ] - [ 0.0005258500000000, 0.0001030900000000, 0.0000292000000000 ] - [ -0.0482248900000000, -0.0182998100000000, -0.0111799600000000 ] - [ 0.0012072000000000, 0.0016135300000000, -0.0008186200000000 ] - [ -0.0002296700000000, -0.0001388300000000, -0.0002948500000000 ] - [ -0.0001577000000000, -0.0000655900000000, 0.0000384700000000 ] - [ 0.0000813100000000, -0.0000295200000000, -0.0000372500000000 ] - [ 0.0000251700000000, -0.0000698300000000, -0.0003334500000000 ] - [ 0.0000952400000000, 0.0001631700000000, 0.0000258800000000 ] - [ -0.0009227100000000, 0.0012988000000000, -0.0004376300000000 ] - [ -0.0001529700000000, -0.0001406500000000, -0.0000443500000000 ] - [ 0.0000554500000000, -0.0002323000000000, -0.0000982600000000 ] - [ 0.0007540600000000, -0.0005471800000000, -0.0005724400000000 ] - [ -0.0007611700000000, 0.0031421200000000, -0.0035782500000000 ] - [ 0.0005310600000000, -0.0009942800000000, -0.0045195500000000 ] - [ -0.0000770800000000, 0.0000358300000000, -0.0001531300000000 ] - [ -0.0000945700000000, -0.0000027700000000, 0.0001260500000000 ] - [ 0.0000522900000000, -0.0001200000000000, -0.0000583000000000 ] - [ -0.0000972500000000, -0.0002251700000000, 0.0000970200000000 ] - [ 0.0001792800000000, -0.0000509800000000, -0.0000499300000000 ] - [ -0.0147595500000000, 0.0050318700000000, 0.0044038400000000 ] - [ -0.0005160300000000, -0.0001477700000000, 0.0001219600000000 ] - [ -0.0003931100000000, -0.0001851100000000, 0.0003154300000000 ] - [ -0.0003761000000000, -0.0005179800000000, -0.0003506900000000 ] - [ 0.0021346700000000, -0.0029154900000000, -0.0038403300000000 ] - [ -0.0000854600000000, -0.0001707900000000, -0.0000947700000000 ] - [ -0.0053550600000000, -0.0047829600000000, -0.0004212700000000 ] - [ 0.0006717800000000, 0.0000574400000000, -0.0001736600000000 ] - [ -0.0000579200000000, 0.0011308600000000, -0.0006951600000000 ] - [ 0.0001881400000000, -0.0000479700000000, 0.0000784700000000 ] - [ 0.0001596500000000, -0.0000210100000000, -0.0007419800000000 ] - [ 0.0005047400000000, 0.0002762800000000, -0.0000947800000000 ] - [ -0.0000566300000000, 0.0001640500000000, 0.0000053400000000 ] - [ 0.0000148400000000, 0.0002982900000000, 0.0002593400000000 ] - [ -0.0001710900000000, -0.0002612600000000, -0.0000084100000000 ] - [ 0.0001584300000000, -0.0000688400000000, -0.0002270900000000 ] - [ 0.0000449700000000, -0.0000116800000000, -0.0000724100000000 ] - [ -0.0000637200000000, -0.0000553500000000, 0.0002364200000000 ] - [ -0.0000415600000000, -0.0001444400000000, -0.0002799300000000 ] - [ 0.0001686600000000, -0.0000428300000000, -0.0000812200000000 ] - [ -0.0001195800000000, -0.0001238700000000, -0.0001921500000000 ] - [ -0.0071784700000000, -0.0008219600000000, -0.0001976500000000 ] - [ -0.0000259200000000, 0.0000310700000000, -0.0000022600000000 ] - [ -0.0024840600000000, 0.0011010000000000, -0.0027990400000000 ] - [ -0.0000230000000000, 0.0003624000000000, 0.0002186100000000 ] - [ 0.0013405700000000, 0.0000681000000000, 0.0003558000000000 ] - [ 0.0000528300000000, 0.0003418100000000, 0.0001576900000000 ]- atom: 7 displacement: [ -0.0049999999964155, 0.0086602540399139, 0.0000000000000000 ] forces: - [ -0.0009162900000000, 0.0005760400000000, 0.0004987000000000 ] - [ -0.0019077000000000, -0.0028651900000000, -0.0019670400000000 ] - [ -0.0017536400000000, 0.0015124200000000, -0.0001011500000000 ] - [ 0.0000382400000000, 0.0002860200000000, -0.0004559400000000 ] - [ 0.0000335900000000, -0.0000041800000000, -0.0000133900000000 ] - [ -0.0001054000000000, 0.0000917900000000, -0.0000021500000000 ] - [ 0.0238599900000000, -0.0577623800000000, 0.0131657400000000 ] - [ -0.0005271000000000, 0.0012439000000000, -0.0000691300000000 ] - [ -0.0008160500000000, 0.0001788800000000, 0.0003334300000000 ] - [ 0.0000274900000000, 0.0000219900000000, -0.0001998200000000 ] - [ 0.0001245400000000, 0.0000833500000000, -0.0001257300000000 ] - [ -0.0001344700000000, -0.0000540000000000, -0.0003246400000000 ] - [ -0.0001414100000000, 0.0008542200000000, 0.0005249200000000 ] - [ 0.0006945200000000, 0.0003850600000000, 0.0003319000000000 ] - [ 0.0005720500000000, 0.0000385200000000, -0.0003544700000000 ] - [ 0.0001061400000000, 0.0009226400000000, -0.0000899400000000 ] - [ 0.0003774000000000, 0.0004124400000000, 0.0002344800000000 ] - [ 0.0025481200000000, 0.0045212800000000, -0.0003287900000000 ] - [ -0.0002408000000000, 0.0000854200000000, -0.0000819700000000 ] - [ -0.0001371500000000, -0.0001409100000000, -0.0002332100000000 ] - [ 0.0002660900000000, 0.0001197900000000, 0.0012258300000000 ] - [ -0.0000751000000000, 0.0003923000000000, 0.0000509700000000 ] - [ -0.0012010700000000, -0.0014951500000000, 0.0006526600000000 ] - [ 0.0018949300000000, 0.0022374300000000, 0.0031210700000000 ] - [ -0.0005694300000000, 0.0002943000000000, 0.0000475200000000 ] - [ -0.0002309700000000, 0.0001558200000000, -0.0000506600000000 ] - [ -0.0000287700000000, -0.0001304100000000, 0.0000651100000000 ] - [ -0.0005674500000000, 0.0006921000000000, -0.0007727900000000 ] - [ -0.0003073300000000, -0.0017147000000000, -0.0012231600000000 ] - [ -0.0004534900000000, 0.0011586500000000, -0.0014823800000000 ] - [ -0.0001189100000000, 0.0001218200000000, 0.0001313600000000 ] - [ 0.0004366600000000, -0.0005216500000000, 0.0001812300000000 ] - [ 0.0001578900000000, -0.0000582400000000, 0.0001004400000000 ] - [ 0.0071067200000000, -0.0109949700000000, -0.0002801300000000 ] - [ -0.0006270300000000, 0.0011876400000000, 0.0002874600000000 ] - [ -0.0007104400000000, -0.0004395100000000, -0.0000639100000000 ] - [ 0.0002176800000000, -0.0001746300000000, 0.0001766500000000 ] - [ 0.0015349300000000, -0.0001803000000000, -0.0005705000000000 ] - [ 0.0008679700000000, -0.0001024400000000, -0.0000241700000000 ] - [ -0.0105800600000000, 0.0107482300000000, -0.0033828900000000 ] - [ 0.0003658800000000, -0.0007407200000000, 0.0000745600000000 ] - [ -0.0002239200000000, 0.0001621900000000, -0.0006461200000000 ] - [ 0.0002018300000000, -0.0001291900000000, -0.0000618100000000 ] - [ -0.0000662400000000, 0.0000878300000000, -0.0000106300000000 ] - [ -0.0001922600000000, -0.0006588600000000, -0.0001129900000000 ] - [ -0.0003049500000000, -0.0003969100000000, -0.0003650200000000 ] - [ 0.0005227200000000, -0.0003337500000000, -0.0007896100000000 ] - [ -0.0003013700000000, 0.0001770800000000, -0.0000459200000000 ] - [ -0.0017628200000000, 0.0021804100000000, 0.0001571800000000 ] - [ -0.0004036000000000, -0.0004181900000000, 0.0012149200000000 ] - [ 0.0004363100000000, -0.0002432500000000, -0.0003198200000000 ] - [ -0.0053008700000000, 0.0148381000000000, 0.0009999400000000 ] - [ -0.0003307500000000, -0.0010492100000000, 0.0010982900000000 ] - [ 0.0002418100000000, -0.0002400900000000, -0.0000007000000000 ] - [ -0.0000073100000000, -0.0001267700000000, -0.0001297700000000 ] - [ 0.0001237100000000, -0.0002964300000000, 0.0003365000000000 ] - [ -0.0000050100000000, 0.0001480300000000, -0.0001339300000000 ] - [ 0.0005729300000000, -0.0001580200000000, 0.0001782900000000 ] - [ -0.0013695800000000, 0.0027514900000000, 0.0002527700000000 ] - [ 0.0001478600000000, -0.0004057300000000, 0.0000867300000000 ] - [ 0.0001895300000000, -0.0003548600000000, -0.0000222000000000 ] - [ 0.0001462500000000, -0.0000391800000000, 0.0000489300000000 ] - [ -0.0012127200000000, 0.0030190300000000, -0.0039568200000000 ] - [ 0.0012392300000000, -0.0020631500000000, -0.0001810200000000 ] - [ -0.0000833900000000, -0.0000189900000000, -0.0002414500000000 ] - [ 0.0000178900000000, -0.0000184300000000, -0.0000803700000000 ] - [ -0.0000901600000000, 0.0003001100000000, -0.0000313900000000 ] - [ 0.0000025100000000, -0.0002025100000000, 0.0001023600000000 ] - [ 0.0002253400000000, -0.0001153500000000, -0.0000339200000000 ] - [ -0.0113785800000000, 0.0109428800000000, 0.0055603200000000 ] - [ -0.0002270300000000, 0.0000639000000000, 0.0004431900000000 ] - [ -0.0002804500000000, -0.0004659700000000, 0.0001666000000000 ] - [ 0.0004041600000000, -0.0006846100000000, 0.0000232700000000 ] - [ 0.0024944200000000, -0.0000795800000000, 0.0013865900000000 ] - [ 0.0001779800000000, 0.0002953700000000, -0.0000758700000000 ] - [ 0.0015103100000000, -0.0020568400000000, -0.0001843300000000 ] - [ 0.0010521300000000, -0.0000260800000000, -0.0002115300000000 ] - [ 0.0000339500000000, 0.0007826500000000, -0.0001675800000000 ] - [ -0.0002114100000000, 0.0002887700000000, -0.0003196400000000 ] - [ 0.0002403700000000, -0.0002066400000000, -0.0003637200000000 ] - [ 0.0000301500000000, -0.0003778800000000, 0.0003626800000000 ] - [ -0.0000394200000000, -0.0000429000000000, 0.0000091600000000 ] - [ 0.0000430900000000, 0.0001797100000000, 0.0001220200000000 ] - [ -0.0001216700000000, -0.0002611700000000, 0.0002382500000000 ] - [ 0.0000569100000000, -0.0002162000000000, 0.0000520000000000 ] - [ 0.0000159600000000, 0.0000567500000000, -0.0000722000000000 ] - [ -0.0000153700000000, -0.0000826800000000, -0.0000046600000000 ] - [ 0.0002420800000000, -0.0001784900000000, -0.0001513900000000 ] - [ 0.0001129900000000, 0.0000946100000000, -0.0002195400000000 ] - [ 0.0000398800000000, 0.0001705800000000, -0.0004622300000000 ] - [ -0.0035744200000000, 0.0259435900000000, -0.0132952400000000 ] - [ -0.0003910100000000, 0.0002574000000000, 0.0002490000000000 ] - [ -0.0018831600000000, -0.0012939800000000, -0.0013404400000000 ] - [ 0.0000088000000000, 0.0001745200000000, 0.0001209800000000 ] - [ 0.0002713600000000, -0.0004739900000000, 0.0019075900000000 ] - [ -0.0001057500000000, -0.0001418100000000, -0.0000918000000000 ]- atom: 7 displacement: [ 0.0049999999964155, -0.0086602540399139, 0.0000000000000000 ] forces: - [ 0.0010694200000000, -0.0006454300000000, -0.0002377200000000 ] - [ 0.0019356400000000, 0.0030034100000000, 0.0022245500000000 ] - [ 0.0015958000000000, -0.0015764600000000, 0.0003484400000000 ] - [ -0.0001559700000000, -0.0004985700000000, 0.0004857100000000 ] - [ 0.0001982500000000, -0.0000039200000000, 0.0000559300000000 ] - [ -0.0000300700000000, 0.0001100400000000, 0.0000565300000000 ] - [ -0.0234165200000000, 0.0582073700000000, -0.0145819600000000 ] - [ 0.0005879300000000, -0.0012446900000000, -0.0001461200000000 ] - [ 0.0007820700000000, -0.0000947600000000, -0.0005619000000000 ] - [ 0.0000113200000000, 0.0000005400000000, -0.0000783800000000 ] - [ -0.0001506200000000, -0.0000796300000000, -0.0001597500000000 ] - [ 0.0001443800000000, -0.0000023200000000, 0.0000413300000000 ] - [ 0.0003357500000000, -0.0007716200000000, -0.0006505800000000 ] - [ -0.0008683600000000, -0.0002131400000000, -0.0004651600000000 ] - [ -0.0005985500000000, -0.0002643200000000, 0.0002174600000000 ] - [ -0.0002891300000000, -0.0010060900000000, 0.0002174600000000 ] - [ -0.0001994300000000, -0.0005770600000000, -0.0001027800000000 ] - [ -0.0024871900000000, -0.0042622200000000, 0.0004718300000000 ] - [ 0.0000671200000000, -0.0001168500000000, -0.0000300400000000 ] - [ 0.0002677600000000, 0.0000028700000000, 0.0001347700000000 ] - [ -0.0002143800000000, 0.0000496900000000, -0.0013373100000000 ] - [ 0.0002484700000000, -0.0003584600000000, 0.0000616800000000 ] - [ 0.0010713400000000, 0.0016449200000000, -0.0005463200000000 ] - [ -0.0019609600000000, -0.0024057600000000, -0.0030180800000000 ] - [ 0.0006837700000000, -0.0000835300000000, -0.0000829600000000 ] - [ -0.0000012000000000, -0.0001483700000000, 0.0000078100000000 ] - [ 0.0001663900000000, -0.0000687800000000, -0.0001163800000000 ] - [ 0.0004167200000000, -0.0006160800000000, 0.0005063900000000 ] - [ 0.0003214800000000, 0.0015672200000000, 0.0009614900000000 ] - [ 0.0005904100000000, -0.0010775000000000, 0.0012340900000000 ] - [ 0.0000817800000000, -0.0001422700000000, 0.0001489000000000 ] - [ -0.0004017700000000, 0.0005164200000000, 0.0001062800000000 ] - [ -0.0001695800000000, 0.0001110800000000, 0.0001785200000000 ] - [ -0.0070882000000000, 0.0110362200000000, 0.0005646400000000 ] - [ 0.0005666400000000, -0.0011899900000000, -0.0000650300000000 ] - [ 0.0007515000000000, 0.0003627100000000, 0.0002962400000000 ] - [ -0.0002047000000000, 0.0001895300000000, -0.0001619100000000 ] - [ -0.0015802100000000, 0.0001763900000000, 0.0003848400000000 ] - [ -0.0008260100000000, 0.0001477800000000, 0.0002158400000000 ] - [ 0.0106074300000000, -0.0107809000000000, 0.0037336000000000 ] - [ -0.0003563200000000, 0.0006649000000000, 0.0001232800000000 ] - [ 0.0001700500000000, -0.0002116300000000, 0.0005841400000000 ] - [ -0.0001109000000000, 0.0001103900000000, 0.0000198200000000 ] - [ 0.0000544100000000, 0.0000051400000000, -0.0000375000000000 ] - [ 0.0002082400000000, 0.0006754900000000, 0.0002872900000000 ] - [ 0.0002937100000000, 0.0003876400000000, 0.0001958300000000 ] - [ -0.0004832700000000, 0.0004011100000000, 0.0009575300000000 ] - [ 0.0002210900000000, -0.0001385400000000, 0.0001789200000000 ] - [ 0.0017832800000000, -0.0022633500000000, -0.0000281400000000 ] - [ 0.0003248200000000, 0.0003255200000000, -0.0013373200000000 ] - [ -0.0003559400000000, 0.0002084800000000, 0.0001883500000000 ] - [ 0.0051617400000000, -0.0149127400000000, -0.0011659300000000 ] - [ 0.0003558700000000, 0.0010251300000000, -0.0008451100000000 ] - [ -0.0002526100000000, 0.0002295400000000, -0.0000121500000000 ] - [ 0.0000638600000000, 0.0001837900000000, 0.0001736600000000 ] - [ -0.0002107600000000, 0.0003182400000000, -0.0002895300000000 ] - [ 0.0000210200000000, -0.0002425300000000, 0.0001812000000000 ] - [ -0.0006134100000000, 0.0001109500000000, -0.0003693000000000 ] - [ 0.0014432200000000, -0.0027734100000000, -0.0004590200000000 ] - [ -0.0001511900000000, 0.0004810500000000, -0.0002786800000000 ] - [ -0.0002029400000000, 0.0002493000000000, 0.0001640800000000 ] - [ -0.0000517800000000, 0.0000801900000000, 0.0000908600000000 ] - [ 0.0011062200000000, -0.0029424600000000, 0.0040897900000000 ] - [ -0.0012373500000000, 0.0021724200000000, 0.0000786500000000 ] - [ 0.0000075300000000, -0.0000399300000000, 0.0001066100000000 ] - [ 0.0000763800000000, -0.0000222100000000, -0.0000563500000000 ] - [ -0.0000194100000000, -0.0001569900000000, -0.0001490600000000 ] - [ -0.0000715900000000, 0.0000439700000000, -0.0002908200000000 ] - [ -0.0000456100000000, 0.0001361600000000, -0.0001541100000000 ] - [ 0.0110797900000000, -0.0108467300000000, -0.0050455000000000 ] - [ 0.0002971200000000, 0.0000924600000000, -0.0002530100000000 ] - [ 0.0001035700000000, 0.0004627900000000, 0.0000214800000000 ] - [ -0.0004115200000000, 0.0005878400000000, 0.0001134800000000 ] - [ -0.0024101400000000, 0.0000993500000000, -0.0012681700000000 ] - [ -0.0002602200000000, -0.0002479200000000, 0.0002101600000000 ] - [ -0.0015358600000000, 0.0021459200000000, 0.0000502200000000 ] - [ -0.0011337900000000, -0.0000259700000000, 0.0000811300000000 ] - [ 0.0000480000000000, -0.0008248900000000, 0.0000436700000000 ] - [ 0.0001028100000000, -0.0001404100000000, 0.0001280600000000 ] - [ -0.0003084300000000, 0.0000487200000000, 0.0001616500000000 ] - [ 0.0001428600000000, 0.0003926100000000, -0.0005605400000000 ] - [ 0.0001495500000000, -0.0001035100000000, 0.0001846400000000 ] - [ 0.0000318800000000, -0.0000187500000000, 0.0000770200000000 ] - [ -0.0000547300000000, 0.0002430800000000, -0.0000382900000000 ] - [ -0.0000463300000000, 0.0001214800000000, 0.0000886700000000 ] - [ 0.0000602400000000, 0.0000018400000000, 0.0002082400000000 ] - [ -0.0000765600000000, 0.0001224600000000, 0.0001444000000000 ] - [ -0.0002294200000000, 0.0002819000000000, 0.0000081000000000 ] - [ -0.0002078000000000, -0.0001382200000000, 0.0000837100000000 ] - [ 0.0000505800000000, -0.0002379300000000, 0.0003209600000000 ] - [ 0.0034194300000000, -0.0263659700000000, 0.0136369100000000 ] - [ 0.0003157000000000, -0.0004066200000000, -0.0004387700000000 ] - [ 0.0020645200000000, 0.0013006900000000, 0.0011558700000000 ] - [ 0.0001027700000000, -0.0003156500000000, 0.0000628700000000 ] - [ -0.0002078500000000, 0.0006447400000000, -0.0017199000000000 ] - [ -0.0000730300000000, 0.0001236100000000, 0.0002840300000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004422200000000, 0.0000554700000000, 0.0001672200000000 ] - [ 0.0081994500000000, 0.0005964400000000, -0.0044007800000000 ] - [ 0.0012994400000000, -0.0000133600000000, -0.0026205300000000 ] - [ -0.0000969600000000, -0.0007449000000000, 0.0012507900000000 ] - [ 0.0002423800000000, -0.0000444300000000, 0.0002865500000000 ] - [ 0.0001410600000000, 0.0000346200000000, 0.0004633200000000 ] - [ -0.0345696700000000, -0.0038425700000000, -0.1096025800000000 ] - [ 0.0002942000000000, -0.0006645800000000, -0.0012294600000000 ] - [ 0.0000192800000000, -0.0002924600000000, -0.0012325500000000 ] - [ -0.0001266600000000, -0.0001418500000000, 0.0003560700000000 ] - [ 0.0002538600000000, 0.0000627700000000, 0.0005795900000000 ] - [ 0.0000238000000000, -0.0001581600000000, 0.0005789500000000 ] - [ -0.0001552300000000, 0.0005387600000000, 0.0004926200000000 ] - [ 0.0013145000000000, 0.0004004300000000, 0.0011154300000000 ] - [ 0.0001771800000000, -0.0003790700000000, 0.0002720600000000 ] - [ 0.0002891200000000, -0.0004966300000000, 0.0001245500000000 ] - [ 0.0002201900000000, 0.0001219600000000, -0.0005885900000000 ] - [ -0.0012802100000000, -0.0026146000000000, -0.0030717900000000 ] - [ -0.0000199000000000, 0.0000102500000000, 0.0003292400000000 ] - [ 0.0001280900000000, -0.0000567600000000, 0.0005392000000000 ] - [ 0.0000579600000000, 0.0005424400000000, 0.0013832400000000 ] - [ 0.0000739700000000, 0.0000054500000000, -0.0004269000000000 ] - [ -0.0038969400000000, -0.0012518700000000, -0.0013829200000000 ] - [ 0.0005692100000000, 0.0076594000000000, -0.0013710900000000 ] - [ -0.0005577100000000, 0.0005551800000000, 0.0011932300000000 ] - [ -0.0002838200000000, 0.0001628600000000, 0.0005476800000000 ] - [ -0.0004802400000000, -0.0001763900000000, 0.0006853300000000 ] - [ 0.0002089100000000, -0.0003185400000000, 0.0003334700000000 ] - [ 0.0007954400000000, -0.0003237600000000, 0.0019021100000000 ] - [ 0.0002146200000000, -0.0007519200000000, 0.0010257900000000 ] - [ 0.0002315000000000, 0.0001035000000000, 0.0005220000000000 ] - [ -0.0001005200000000, -0.0014048100000000, 0.0015790700000000 ] - [ -0.0001914800000000, 0.0003488900000000, 0.0007302600000000 ] - [ -0.0031038800000000, -0.0022567300000000, 0.0062661600000000 ] - [ -0.0006798000000000, 0.0005793600000000, 0.0003503900000000 ] - [ 0.0001969500000000, -0.0000355500000000, 0.0003528100000000 ] - [ -0.0000005900000000, 0.0003319200000000, -0.0008419000000000 ] - [ 0.0011655100000000, -0.0009802700000000, -0.0005119100000000 ] - [ 0.0009180700000000, 0.0002257400000000, 0.0005824100000000 ] - [ 0.0155634300000000, 0.0084018100000000, 0.0489832400000000 ] - [ -0.0004047700000000, 0.0001359800000000, 0.0007700600000000 ] - [ -0.0001061700000000, 0.0010398900000000, -0.0000422100000000 ] - [ 0.0003811800000000, 0.0000643500000000, -0.0002360300000000 ] - [ -0.0000570400000000, 0.0000647600000000, -0.0003201700000000 ] - [ 0.0002536600000000, 0.0009990300000000, 0.0007423200000000 ] - [ -0.0002770500000000, -0.0005323300000000, -0.0011558300000000 ] - [ 0.0006873800000000, -0.0003694300000000, 0.0000576200000000 ] - [ -0.0009770000000000, -0.0004953900000000, -0.0001679700000000 ] - [ 0.0007366600000000, 0.0004912600000000, -0.0002659600000000 ] - [ -0.0004097700000000, 0.0003761100000000, -0.0023236000000000 ] - [ -0.0000177900000000, 0.0002290900000000, 0.0007649900000000 ] - [ 0.0111365500000000, 0.0074371400000000, 0.0166219000000000 ] - [ 0.0003167000000000, 0.0005916800000000, 0.0007135000000000 ] - [ 0.0005377500000000, -0.0001009400000000, -0.0010874200000000 ] - [ 0.0001296500000000, -0.0002697800000000, -0.0008531800000000 ] - [ -0.0000732300000000, -0.0001838300000000, -0.0007690500000000 ] - [ 0.0000067700000000, 0.0003653100000000, -0.0009958300000000 ] - [ -0.0004383400000000, 0.0000860300000000, -0.0007501700000000 ] - [ -0.0000730800000000, 0.0002427000000000, -0.0017983700000000 ] - [ -0.0000033200000000, -0.0000343800000000, -0.0006175700000000 ] - [ 0.0004067800000000, 0.0003600900000000, 0.0000864200000000 ] - [ -0.0001859700000000, -0.0005823600000000, 0.0004039200000000 ] - [ 0.0021707000000000, -0.0068451200000000, 0.0050286800000000 ] - [ 0.0038697000000000, 0.0019180100000000, 0.0058851600000000 ] - [ 0.0001689700000000, -0.0002666600000000, 0.0000706900000000 ] - [ -0.0001082300000000, -0.0001836200000000, 0.0001048700000000 ] - [ -0.0001942400000000, -0.0001006900000000, -0.0002765700000000 ] - [ -0.0000281100000000, 0.0000005800000000, -0.0000483500000000 ] - [ 0.0000588300000000, 0.0000919000000000, -0.0003368800000000 ] - [ -0.0067280900000000, 0.0059226200000000, 0.0104729700000000 ] - [ 0.0001606900000000, 0.0006127200000000, 0.0007035200000000 ] - [ -0.0003225800000000, -0.0000607400000000, 0.0001730000000000 ] - [ 0.0000858500000000, 0.0000245800000000, -0.0000713300000000 ] - [ 0.0011144600000000, 0.0025778300000000, 0.0023875700000000 ] - [ -0.0002889700000000, 0.0002313500000000, 0.0009265900000000 ] - [ 0.0020102700000000, 0.0016095100000000, -0.0022229900000000 ] - [ -0.0015424300000000, -0.0007445900000000, 0.0000713300000000 ] - [ 0.0000922400000000, 0.0005040800000000, -0.0000126300000000 ] - [ 0.0001795900000000, -0.0003843100000000, 0.0000846200000000 ] - [ 0.0000235600000000, 0.0001681300000000, -0.0001246400000000 ] - [ 0.0002296000000000, -0.0004500700000000, -0.0006372600000000 ] - [ -0.0000000300000000, -0.0000722500000000, -0.0000928900000000 ] - [ 0.0000943900000000, 0.0001897600000000, 0.0000613000000000 ] - [ -0.0002524800000000, -0.0000244000000000, -0.0000466800000000 ] - [ 0.0002675300000000, 0.0000492200000000, 0.0001051600000000 ] - [ 0.0001237900000000, -0.0001210100000000, -0.0000704100000000 ] - [ -0.0000078500000000, 0.0001539400000000, 0.0001436000000000 ] - [ -0.0001135800000000, -0.0001217200000000, -0.0001545600000000 ] - [ -0.0001611300000000, -0.0000136100000000, -0.0003390600000000 ] - [ 0.0000413000000000, -0.0000732900000000, -0.0001375500000000 ] - [ 0.0016787900000000, -0.0193209400000000, 0.0194738200000000 ] - [ 0.0003007300000000, -0.0001861100000000, -0.0000860700000000 ] - [ 0.0016039000000000, 0.0001986100000000, -0.0005520700000000 ] - [ -0.0002714500000000, 0.0003256200000000, 0.0001867400000000 ] - [ -0.0023024900000000, 0.0009051900000000, 0.0050042300000000 ] - [ -0.0001350900000000, -0.0002174900000000, -0.0001630700000000 ]- atom: 7 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0005978400000000, -0.0001279500000000, 0.0000951300000000 ] - [ -0.0082142900000000, -0.0004538300000000, 0.0047391600000000 ] - [ -0.0014479400000000, -0.0000630500000000, 0.0028815700000000 ] - [ -0.0000248700000000, 0.0005201800000000, -0.0012277300000000 ] - [ -0.0000120800000000, 0.0000323800000000, -0.0002484400000000 ] - [ -0.0002728900000000, 0.0001671800000000, -0.0004121300000000 ] - [ 0.0361960600000000, 0.0049796200000000, 0.1111740400000000 ] - [ -0.0002267200000000, 0.0006710700000000, 0.0010138100000000 ] - [ -0.0000578400000000, 0.0003734300000000, 0.0010119800000000 ] - [ 0.0001651800000000, 0.0001671600000000, -0.0006385200000000 ] - [ -0.0002774200000000, -0.0000547000000000, -0.0008650500000000 ] - [ -0.0000106700000000, 0.0001042300000000, -0.0008655400000000 ] - [ 0.0003464900000000, -0.0004550000000000, -0.0006320300000000 ] - [ -0.0014620700000000, -0.0002191700000000, -0.0012354100000000 ] - [ -0.0002076300000000, 0.0001631000000000, -0.0004192600000000 ] - [ -0.0004784700000000, 0.0004151000000000, 0.0000045900000000 ] - [ -0.0000429800000000, -0.0002933200000000, 0.0007299600000000 ] - [ 0.0013301500000000, 0.0028343800000000, 0.0032438100000000 ] - [ -0.0001506000000000, -0.0000453900000000, -0.0004415500000000 ] - [ 0.0000095700000000, -0.0000798900000000, -0.0006487300000000 ] - [ -0.0000179400000000, -0.0003815100000000, -0.0015052000000000 ] - [ 0.0000982700000000, 0.0000310500000000, 0.0005458900000000 ] - [ 0.0037890100000000, 0.0013990400000000, 0.0014921900000000 ] - [ -0.0006303100000000, -0.0079013500000000, 0.0015045500000000 ] - [ 0.0006675200000000, -0.0003457600000000, -0.0012426500000000 ] - [ 0.0000547000000000, -0.0001542500000000, -0.0005989500000000 ] - [ 0.0006193100000000, -0.0000256800000000, -0.0007474000000000 ] - [ -0.0003597600000000, 0.0003932800000000, -0.0006037800000000 ] - [ -0.0007921000000000, 0.0001500700000000, -0.0021392500000000 ] - [ -0.0000822300000000, 0.0008416500000000, -0.0012778800000000 ] - [ -0.0002648000000000, -0.0001235100000000, -0.0002487400000000 ] - [ 0.0001299100000000, 0.0014223500000000, -0.0013109200000000 ] - [ 0.0001761700000000, -0.0002943300000000, -0.0004593700000000 ] - [ 0.0031277700000000, 0.0023138300000000, -0.0060194900000000 ] - [ 0.0006222400000000, -0.0005887800000000, -0.0001300900000000 ] - [ -0.0001566500000000, -0.0000543500000000, -0.0001264500000000 ] - [ 0.0000116900000000, -0.0003142600000000, 0.0008573900000000 ] - [ -0.0011931800000000, 0.0009697800000000, 0.0002829900000000 ] - [ -0.0008745600000000, -0.0001844100000000, -0.0003948600000000 ] - [ -0.0168150000000000, -0.0089839900000000, -0.0510809600000000 ] - [ 0.0004117500000000, -0.0002156900000000, -0.0005818800000000 ] - [ 0.0000503600000000, -0.0011066000000000, -0.0000041300000000 ] - [ -0.0002944900000000, -0.0000868800000000, 0.0002009000000000 ] - [ 0.0000381000000000, 0.0000232600000000, 0.0002616700000000 ] - [ -0.0002479400000000, -0.0009806200000000, -0.0005739900000000 ] - [ 0.0002609700000000, 0.0005193700000000, 0.0009826900000000 ] - [ -0.0006421600000000, 0.0004442700000000, 0.0001162300000000 ] - [ 0.0008817600000000, 0.0005342500000000, 0.0002936000000000 ] - [ -0.0007448200000000, -0.0005939900000000, 0.0004043600000000 ] - [ 0.0003254500000000, -0.0004504500000000, 0.0021786000000000 ] - [ 0.0000968800000000, -0.0002720100000000, -0.0009021600000000 ] - [ -0.0111994000000000, -0.0073936100000000, -0.0168974200000000 ] - [ -0.0002983200000000, -0.0006191200000000, -0.0004657300000000 ] - [ -0.0005582200000000, 0.0000862600000000, 0.0010849500000000 ] - [ -0.0000696300000000, 0.0003233200000000, 0.0008979100000000 ] - [ -0.0000163000000000, 0.0002063400000000, 0.0008157500000000 ] - [ 0.0000052400000000, -0.0004661900000000, 0.0010503900000000 ] - [ 0.0003982100000000, -0.0001311200000000, 0.0005644700000000 ] - [ 0.0001561700000000, -0.0002664600000000, 0.0016202000000000 ] - [ -0.0000002100000000, 0.0001064300000000, 0.0004265400000000 ] - [ -0.0004177100000000, -0.0004672100000000, 0.0000551400000000 ] - [ 0.0002873700000000, 0.0006294100000000, -0.0002664400000000 ] - [ -0.0023037900000000, 0.0070033700000000, -0.0049259300000000 ] - [ -0.0039373900000000, -0.0018434800000000, -0.0061718100000000 ] - [ -0.0002456600000000, 0.0002096300000000, -0.0002072300000000 ] - [ 0.0002026400000000, 0.0001426800000000, -0.0002481000000000 ] - [ 0.0000838200000000, 0.0002452400000000, 0.0000933400000000 ] - [ -0.0000421400000000, -0.0001606400000000, -0.0001441500000000 ] - [ 0.0001191500000000, -0.0000719900000000, 0.0001487500000000 ] - [ 0.0065296700000000, -0.0059107800000000, -0.0099706900000000 ] - [ -0.0000857200000000, -0.0004643100000000, -0.0005152300000000 ] - [ 0.0001507700000000, 0.0000531300000000, 0.0000204900000000 ] - [ -0.0000912500000000, -0.0001229800000000, 0.0002059100000000 ] - [ -0.0010450000000000, -0.0025052800000000, -0.0022382700000000 ] - [ 0.0002058500000000, -0.0001760800000000, -0.0007980500000000 ] - [ -0.0020515300000000, -0.0015446100000000, 0.0020896900000000 ] - [ 0.0014558000000000, 0.0006944100000000, -0.0002015900000000 ] - [ -0.0000101100000000, -0.0005679300000000, -0.0001177700000000 ] - [ -0.0002848100000000, 0.0005291800000000, -0.0002736900000000 ] - [ -0.0000962300000000, -0.0003284500000000, -0.0000745300000000 ] - [ -0.0000480100000000, 0.0004773800000000, 0.0004393800000000 ] - [ 0.0001107100000000, -0.0000770600000000, 0.0002856700000000 ] - [ -0.0000216500000000, -0.0000336100000000, 0.0001352800000000 ] - [ 0.0000758200000000, 0.0000066900000000, 0.0002497500000000 ] - [ -0.0002567100000000, -0.0001449100000000, 0.0000376300000000 ] - [ -0.0000477900000000, 0.0001815900000000, 0.0002049600000000 ] - [ -0.0000867700000000, -0.0001134600000000, -0.0000056300000000 ] - [ 0.0001279100000000, 0.0002255900000000, 0.0000106700000000 ] - [ 0.0000671700000000, -0.0000289400000000, 0.0002009200000000 ] - [ 0.0000501400000000, 0.0000103500000000, -0.0000093900000000 ] - [ -0.0017861000000000, 0.0188737600000000, -0.0192320300000000 ] - [ -0.0003785800000000, 0.0000392100000000, -0.0001075500000000 ] - [ -0.0014212200000000, -0.0001862000000000, 0.0003514100000000 ] - [ 0.0003840100000000, -0.0004676300000000, -0.0000026400000000 ] - [ 0.0024267200000000, -0.0007697000000000, -0.0049006400000000 ] - [ -0.0000416500000000, 0.0001985100000000, 0.0003526900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002298300000000, 0.0001481200000000, 0.0003746500000000 ] - [ -0.0000457400000000, 0.0002933900000000, 0.0001195800000000 ] - [ 0.0000202700000000, 0.0003318300000000, -0.0001123500000000 ] - [ 0.0437082300000000, 0.0004503900000000, 0.0244944500000000 ] - [ 0.0205580300000000, -0.0134433700000000, -0.0127364300000000 ] - [ 0.0191017500000000, 0.0125962000000000, -0.0106983800000000 ] - [ -0.0001038700000000, 0.0001734500000000, -0.0001177100000000 ] - [ 0.0000817600000000, -0.0000862300000000, -0.0003823700000000 ] - [ -0.0002821100000000, -0.0000093200000000, 0.0001701400000000 ] - [ -0.0008795700000000, 0.0012877200000000, 0.0009870700000000 ] - [ 0.0003688800000000, 0.0004929500000000, 0.0000988800000000 ] - [ -0.0009176100000000, -0.0001941800000000, -0.0015942300000000 ] - [ 0.0000750600000000, -0.0005736300000000, -0.0001790500000000 ] - [ -0.0003486400000000, -0.0000979900000000, 0.0000005900000000 ] - [ 0.0002183300000000, -0.0002984400000000, -0.0000143200000000 ] - [ -0.0000937700000000, 0.0001191600000000, -0.0000102200000000 ] - [ -0.0000402300000000, -0.0002535700000000, 0.0000010300000000 ] - [ -0.0003301100000000, 0.0002208400000000, 0.0002125500000000 ] - [ -0.0013003500000000, -0.0011076900000000, 0.0002543400000000 ] - [ -0.0030350800000000, 0.0004576900000000, -0.0007474000000000 ] - [ -0.0006985900000000, 0.0014526600000000, 0.0003077800000000 ] - [ -0.0001339600000000, -0.0004543900000000, -0.0002115000000000 ] - [ -0.0003334200000000, -0.0003409700000000, 0.0006374000000000 ] - [ -0.0002125400000000, -0.0004842700000000, -0.0002654200000000 ] - [ 0.0002167800000000, 0.0015611800000000, -0.0013263800000000 ] - [ 0.0004566600000000, -0.0008895300000000, 0.0013215700000000 ] - [ -0.0016014000000000, -0.0001768300000000, -0.0000894900000000 ] - [ -0.0003504600000000, -0.0000043600000000, -0.0005538000000000 ] - [ -0.0004571500000000, 0.0005914600000000, 0.0004618200000000 ] - [ 0.0003054700000000, 0.0005300500000000, -0.0002796600000000 ] - [ 0.0005091200000000, 0.0000581400000000, 0.0003894500000000 ] - [ -0.0011245400000000, -0.0001269900000000, -0.0008508200000000 ] - [ -0.0004840000000000, 0.0014572400000000, 0.0008647600000000 ] - [ 0.0002575600000000, 0.0004428800000000, 0.0006606400000000 ] - [ 0.0001200900000000, -0.0001785600000000, -0.0000857800000000 ] - [ -0.0003071600000000, 0.0001463300000000, -0.0002359900000000 ] - [ -0.1792586200000000, -0.0001061600000000, -0.0001928500000000 ] - [ -0.0000943800000000, -0.0000085300000000, -0.0001011300000000 ] - [ 0.0010667400000000, -0.0001404200000000, -0.0002862900000000 ] - [ -0.0001203700000000, 0.0001431500000000, -0.0002354700000000 ] - [ 0.0007340600000000, 0.0009168600000000, 0.0007884000000000 ] - [ 0.0013463800000000, 0.0003471800000000, 0.0020160200000000 ] - [ 0.0018442900000000, -0.0039553400000000, -0.0032113300000000 ] - [ -0.0021182900000000, -0.0020846900000000, 0.0011759500000000 ] - [ 0.0003911000000000, -0.0002915600000000, 0.0000854700000000 ] - [ 0.0006467500000000, 0.0000025400000000, -0.0000973100000000 ] - [ 0.0011641700000000, -0.0001919900000000, -0.0002300100000000 ] - [ 0.0002767600000000, -0.0002376000000000, 0.0000041200000000 ] - [ 0.0006862800000000, 0.0004231900000000, 0.0004172500000000 ] - [ 0.0001315700000000, -0.0000187100000000, 0.0004354400000000 ] - [ 0.0000566700000000, 0.0001629400000000, -0.0003286000000000 ] - [ 0.0002478400000000, 0.0002686800000000, -0.0003158400000000 ] - [ 0.0003872600000000, 0.0003033900000000, 0.0000969300000000 ] - [ 0.0010113400000000, -0.0000108800000000, 0.0000029900000000 ] - [ -0.0002676600000000, -0.0013612300000000, 0.0004896100000000 ] - [ 0.0009937000000000, 0.0015140800000000, -0.0000120900000000 ] - [ 0.0028624700000000, -0.0011420700000000, -0.0003948500000000 ] - [ 0.0012706200000000, 0.0007051900000000, 0.0008942500000000 ] - [ 0.0013640500000000, -0.0035768000000000, -0.0021225800000000 ] - [ -0.0023909500000000, -0.0013946500000000, 0.0009210500000000 ] - [ 0.0003196200000000, -0.0000570400000000, 0.0003827900000000 ] - [ 0.0002662000000000, -0.0002003600000000, -0.0001862900000000 ] - [ 0.0000454400000000, 0.0000138300000000, 0.0000256500000000 ] - [ -0.0006337900000000, -0.0002907600000000, 0.0001702200000000 ] - [ -0.0007577400000000, 0.0029624200000000, 0.0017443700000000 ] - [ 0.0022083600000000, 0.0014061000000000, -0.0020608700000000 ] - [ 0.0394723100000000, -0.0025705800000000, 0.0162616400000000 ] - [ 0.0179398300000000, -0.0092200600000000, -0.0062460500000000 ] - [ 0.0240755700000000, 0.0139541000000000, -0.0110337400000000 ] - [ 0.0001703300000000, -0.0000527700000000, 0.0001511400000000 ] - [ -0.0000525900000000, 0.0000789700000000, 0.0002409900000000 ] - [ -0.0000876400000000, 0.0001920600000000, -0.0001116400000000 ] - [ -0.0000764900000000, -0.0001813400000000, 0.0002562900000000 ] - [ 0.0001291900000000, -0.0000167600000000, -0.0000323800000000 ] - [ 0.0000480300000000, -0.0002046700000000, -0.0000230000000000 ] - [ -0.0000034600000000, 0.0001132100000000, 0.0000137800000000 ] - [ -0.0002712700000000, -0.0000602300000000, 0.0002483500000000 ] - [ -0.0001648300000000, 0.0001802500000000, -0.0004588400000000 ] - [ -0.0003338500000000, 0.0000457800000000, -0.0000801500000000 ] - [ 0.0010142800000000, 0.0009094600000000, -0.0003370100000000 ] - [ 0.0013454200000000, -0.0006682700000000, 0.0001257200000000 ] - [ 0.0005735300000000, -0.0002600100000000, 0.0000255100000000 ] - [ 0.0007572600000000, 0.0000324600000000, -0.0000169600000000 ] - [ 0.0006656200000000, -0.0003185300000000, 0.0002965200000000 ] - [ 0.0046038300000000, -0.0018929700000000, 0.0000261000000000 ] - [ 0.0000322700000000, -0.0011012800000000, 0.0002729600000000 ] - [ 0.0027927000000000, 0.0024611300000000, -0.0001117200000000 ] - [ 0.0001004100000000, 0.0003856900000000, 0.0003692000000000 ] - [ 0.0002027500000000, 0.0003354500000000, -0.0005621800000000 ] - [ 0.0002405100000000, 0.0001715300000000, -0.0000183600000000 ] - [ 0.0001240000000000, 0.0000447200000000, -0.0000675000000000 ] - [ -0.0001040600000000, -0.0002453900000000, -0.0001255200000000 ] - [ 0.0000179200000000, 0.0001130800000000, -0.0000879500000000 ] - [ -0.0001338400000000, -0.0004313700000000, 0.0000680300000000 ] - [ -0.0000819700000000, 0.0002037700000000, 0.0002375400000000 ] - [ 0.0001768600000000, -0.0001895300000000, -0.0000212000000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000815400000000, -0.0002204800000000, -0.0001143000000000 ] - [ 0.0000398100000000, -0.0001395400000000, 0.0001381300000000 ] - [ -0.0001489400000000, -0.0004121500000000, 0.0003609200000000 ] - [ -0.0418670900000000, -0.0007094100000000, -0.0231262400000000 ] - [ -0.0205041800000000, 0.0138363200000000, 0.0130439100000000 ] - [ -0.0195725200000000, -0.0128731600000000, 0.0111255500000000 ] - [ 0.0000479100000000, -0.0002262100000000, -0.0001057400000000 ] - [ -0.0000140400000000, 0.0000897900000000, 0.0001697000000000 ] - [ 0.0002441300000000, 0.0000918500000000, -0.0003960700000000 ] - [ 0.0008740200000000, -0.0012956500000000, -0.0013715200000000 ] - [ -0.0003848300000000, -0.0005157000000000, -0.0004113600000000 ] - [ 0.0009490400000000, 0.0001799400000000, 0.0012736000000000 ] - [ 0.0001121400000000, 0.0006471500000000, 0.0000541600000000 ] - [ 0.0001776300000000, 0.0002629900000000, -0.0001231600000000 ] - [ -0.0002436900000000, 0.0000684900000000, -0.0001239400000000 ] - [ -0.0000982900000000, -0.0002087600000000, 0.0001403600000000 ] - [ 0.0002116300000000, 0.0000782600000000, 0.0001318500000000 ] - [ 0.0003632000000000, -0.0000007500000000, -0.0000685500000000 ] - [ 0.0010973200000000, 0.0010694700000000, -0.0003628600000000 ] - [ 0.0030989200000000, -0.0006105500000000, 0.0006085300000000 ] - [ 0.0007548800000000, -0.0012269900000000, -0.0004336300000000 ] - [ 0.0003116800000000, 0.0004934400000000, 0.0003285100000000 ] - [ 0.0002008400000000, 0.0004805100000000, -0.0005412600000000 ] - [ 0.0001684100000000, 0.0003245800000000, 0.0003784000000000 ] - [ -0.0000965400000000, -0.0013260200000000, 0.0012582600000000 ] - [ -0.0006783400000000, 0.0009140400000000, -0.0013747500000000 ] - [ 0.0017336500000000, -0.0000080200000000, 0.0000220200000000 ] - [ 0.0001860500000000, 0.0000647400000000, 0.0002955200000000 ] - [ 0.0004816300000000, -0.0007351300000000, -0.0007032900000000 ] - [ -0.0001663700000000, -0.0004469400000000, 0.0000322500000000 ] - [ -0.0005620800000000, -0.0000982100000000, -0.0001119700000000 ] - [ 0.0011644600000000, 0.0001187500000000, 0.0011130700000000 ] - [ 0.0004692100000000, -0.0014054100000000, -0.0006004400000000 ] - [ -0.0001952900000000, -0.0003890500000000, -0.0004365600000000 ] - [ -0.0001779600000000, 0.0001761100000000, 0.0002990300000000 ] - [ 0.0003470800000000, -0.0002226100000000, 0.0004746500000000 ] - [ 0.1791831500000000, -0.0001065700000000, -0.0001632400000000 ] - [ 0.0000893200000000, -0.0000080900000000, -0.0001005800000000 ] - [ -0.0010328700000000, 0.0001890200000000, 0.0004751400000000 ] - [ 0.0000418800000000, -0.0001171900000000, 0.0004119800000000 ] - [ -0.0007453200000000, -0.0010080800000000, -0.0006185000000000 ] - [ -0.0014242900000000, -0.0003686900000000, -0.0020094600000000 ] - [ -0.0017440000000000, 0.0039396800000000, 0.0032220700000000 ] - [ 0.0021577800000000, 0.0022122400000000, -0.0012317200000000 ] - [ -0.0003814400000000, 0.0003097900000000, 0.0000858100000000 ] - [ -0.0006551500000000, 0.0000023900000000, -0.0000968300000000 ] - [ -0.0010930100000000, 0.0002297100000000, 0.0003469800000000 ] - [ -0.0003582300000000, 0.0002822500000000, 0.0001124900000000 ] - [ -0.0006751100000000, -0.0005103800000000, -0.0002702100000000 ] - [ -0.0001965800000000, -0.0000250600000000, -0.0005749000000000 ] - [ 0.0000230800000000, -0.0002009300000000, 0.0001931400000000 ] - [ -0.0002405700000000, -0.0001721100000000, 0.0001757700000000 ] - [ -0.0003857100000000, -0.0002973000000000, 0.0000965600000000 ] - [ -0.0010171400000000, -0.0000114500000000, 0.0000023100000000 ] - [ 0.0003192600000000, 0.0014083300000000, -0.0004402400000000 ] - [ -0.0010768400000000, -0.0014717500000000, 0.0000585700000000 ] - [ -0.0028654900000000, 0.0010494700000000, 0.0004643600000000 ] - [ -0.0013171500000000, -0.0007200900000000, -0.0010859700000000 ] - [ -0.0012835200000000, 0.0035062200000000, 0.0018902100000000 ] - [ 0.0023597100000000, 0.0014851900000000, -0.0011106400000000 ] - [ -0.0003407900000000, -0.0000452600000000, -0.0002309700000000 ] - [ -0.0001752400000000, 0.0002434800000000, 0.0003338100000000 ] - [ -0.0001316500000000, 0.0000525700000000, 0.0001197400000000 ] - [ 0.0006383000000000, 0.0003208200000000, -0.0002635200000000 ] - [ 0.0007121400000000, -0.0030472200000000, -0.0018766500000000 ] - [ -0.0021547100000000, -0.0014650100000000, 0.0019938300000000 ] - [ -0.0415488800000000, 0.0029214400000000, -0.0174970300000000 ] - [ -0.0178496400000000, 0.0088227700000000, 0.0059816800000000 ] - [ -0.0234497400000000, -0.0134364900000000, 0.0104856300000000 ] - [ -0.0000739800000000, -0.0000921400000000, 0.0000305100000000 ] - [ 0.0001297100000000, 0.0000742800000000, -0.0000522000000000 ] - [ -0.0000886100000000, -0.0001990900000000, 0.0003018200000000 ] - [ 0.0000696300000000, 0.0000815200000000, -0.0001223200000000 ] - [ -0.0000548400000000, 0.0000631700000000, 0.0001645200000000 ] - [ -0.0001298600000000, 0.0002533400000000, 0.0001581600000000 ] - [ 0.0000087700000000, -0.0000188500000000, -0.0001455000000000 ] - [ 0.0001853300000000, 0.0000138900000000, -0.0003702000000000 ] - [ 0.0002476500000000, -0.0002328200000000, 0.0003191400000000 ] - [ 0.0002321800000000, 0.0001006600000000, -0.0001065400000000 ] - [ -0.0010996800000000, -0.0010689500000000, 0.0001439700000000 ] - [ -0.0011896800000000, 0.0006914700000000, -0.0003291000000000 ] - [ -0.0004670700000000, 0.0001342200000000, 0.0001707500000000 ] - [ -0.0006872200000000, 0.0001263200000000, 0.0002209600000000 ] - [ -0.0008351700000000, 0.0002756000000000, -0.0000860800000000 ] - [ -0.0044656100000000, 0.0017280400000000, 0.0001018800000000 ] - [ 0.0000462600000000, 0.0011510400000000, -0.0001473800000000 ] - [ -0.0029187900000000, -0.0024680600000000, 0.0002333000000000 ] - [ -0.0000792400000000, -0.0002861000000000, -0.0005125500000000 ] - [ -0.0003064900000000, -0.0003853600000000, 0.0004223300000000 ] - [ -0.0001465700000000, -0.0002385300000000, -0.0001202500000000 ] - [ -0.0002228800000000, 0.0001026700000000, -0.0001187300000000 ] - [ 0.0000306500000000, 0.0000929300000000, -0.0000635000000000 ] - [ 0.0001546600000000, -0.0001059000000000, -0.0000989000000000 ] - [ 0.0002454200000000, 0.0002929700000000, 0.0001160800000000 ] - [ 0.0001527600000000, -0.0000481800000000, -0.0000480500000000 ] - [ -0.0003608200000000, 0.0001725000000000, 0.0002154600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003275800000000, -0.0002600800000000, -0.0006600500000000 ] - [ 0.0000614500000000, 0.0004137300000000, -0.0006600500000000 ] - [ -0.0003890300000000, -0.0001536500000000, -0.0006600500000000 ] - [ 0.0208859600000000, 0.0002088000000000, 0.0323922000000000 ] - [ -0.0106238100000000, 0.0179833700000000, 0.0323922000000000 ] - [ -0.0102621600000000, -0.0181921700000000, 0.0323922000000000 ] - [ -0.0000477200000000, 0.0001496500000000, -0.0009589500000000 ] - [ -0.0001057400000000, -0.0001161500000000, -0.0009589500000000 ] - [ 0.0001534600000000, -0.0000335000000000, -0.0009589500000000 ] - [ -0.0001781100000000, -0.0006380000000000, -0.0005217800000000 ] - [ 0.0006415800000000, 0.0001647500000000, -0.0005217800000000 ] - [ -0.0004634700000000, 0.0004732500000000, -0.0005217800000000 ] - [ 0.0003504700000000, 0.0003584800000000, -0.0000076400000000 ] - [ -0.0004856900000000, 0.0001242700000000, -0.0000076400000000 ] - [ 0.0001352200000000, -0.0004827500000000, -0.0000076400000000 ] - [ -0.0000485000000000, 0.0001602100000000, -0.0006546700000000 ] - [ -0.0001145000000000, -0.0001221000000000, -0.0006546700000000 ] - [ 0.0001629900000000, -0.0000381100000000, -0.0006546700000000 ] - [ 0.0008201500000000, 0.0016372900000000, 0.0005315400000000 ] - [ -0.0018280100000000, -0.0001083800000000, 0.0005315400000000 ] - [ 0.0010078600000000, -0.0015289200000000, 0.0005315400000000 ] - [ 0.0004716400000000, -0.0000836000000000, -0.0010154900000000 ] - [ -0.0001634200000000, 0.0004502500000000, -0.0010154900000000 ] - [ -0.0003082200000000, -0.0003666500000000, -0.0010154900000000 ] - [ -0.0016252300000000, 0.0002150600000000, 0.0023158400000000 ] - [ 0.0006263600000000, -0.0015150200000000, 0.0023158400000000 ] - [ 0.0009988700000000, 0.0012999600000000, 0.0023158400000000 ] - [ -0.0006283300000000, -0.0003988400000000, -0.0004086500000000 ] - [ 0.0006595700000000, -0.0003447300000000, -0.0004086500000000 ] - [ -0.0000312400000000, 0.0007435700000000, -0.0004086500000000 ] - [ 0.0006679700000000, 0.0001463000000000, 0.0008071900000000 ] - [ -0.0004606800000000, 0.0005053300000000, 0.0008071900000000 ] - [ -0.0002072900000000, -0.0006516200000000, 0.0008071900000000 ] - [ 0.0003123500000000, 0.0002048300000000, -0.0009691800000000 ] - [ -0.0003335600000000, 0.0001680800000000, -0.0009691800000000 ] - [ 0.0000212200000000, -0.0003729200000000, -0.0009691800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1691386500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006874000000000 ] - [ -0.0009938600000000, 0.0002829400000000, 0.0012356500000000 ] - [ 0.0002519000000000, -0.0010021800000000, 0.0012356500000000 ] - [ 0.0007419600000000, 0.0007192400000000, 0.0012356500000000 ] - [ 0.0044840000000000, 0.0007283000000000, -0.0009407400000000 ] - [ -0.0028727300000000, 0.0035191000000000, -0.0009407400000000 ] - [ -0.0016112700000000, -0.0042474100000000, -0.0009407400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009486600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006800800000000 ] - [ -0.0015251400000000, 0.0006661200000000, 0.0010647700000000 ] - [ 0.0001856900000000, -0.0016538700000000, 0.0010647700000000 ] - [ 0.0013394400000000, 0.0009877500000000, 0.0010647700000000 ] - [ 0.0001755500000000, -0.0000434100000000, 0.0012489400000000 ] - [ -0.0000501800000000, 0.0001737400000000, 0.0012489400000000 ] - [ -0.0001253700000000, -0.0001303300000000, 0.0012489400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009647900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009737100000000 ] - [ 0.0005289400000000, -0.0011905400000000, -0.0010518900000000 ] - [ 0.0007665700000000, 0.0010533400000000, -0.0010518900000000 ] - [ -0.0012955100000000, 0.0001372000000000, -0.0010518900000000 ] - [ 0.0020131400000000, 0.0001514200000000, 0.0012509500000000 ] - [ -0.0011377000000000, 0.0016677200000000, 0.0012509500000000 ] - [ -0.0008754300000000, -0.0018191400000000, 0.0012509500000000 ] - [ -0.0000907900000000, -0.0002589500000000, -0.0007259700000000 ] - [ 0.0002696500000000, 0.0000508500000000, -0.0007259700000000 ] - [ -0.0001788600000000, 0.0002081000000000, -0.0007259700000000 ] - [ 0.0033808000000000, -0.0016665000000000, 0.0004315000000000 ] - [ -0.0002471700000000, 0.0037611100000000, 0.0004315000000000 ] - [ -0.0031336300000000, -0.0020946100000000, 0.0004315000000000 ] - [ 0.0159533300000000, -0.0016309600000000, 0.0217590200000000 ] - [ -0.0065642100000000, 0.0146314600000000, 0.0217590200000000 ] - [ -0.0093891100000000, -0.0130005100000000, 0.0217590200000000 ] - [ 0.0000411600000000, -0.0001956900000000, 0.0000689400000000 ] - [ 0.0001488900000000, 0.0001334900000000, 0.0000689400000000 ] - [ -0.0001900500000000, 0.0000621900000000, 0.0000689400000000 ] - [ 0.0001230400000000, 0.0001124000000000, 0.0002447700000000 ] - [ -0.0001588600000000, 0.0000503500000000, 0.0002447700000000 ] - [ 0.0000358200000000, -0.0001627500000000, 0.0002447700000000 ] - [ 0.0001022500000000, 0.0003721000000000, 0.0005557500000000 ] - [ -0.0003733800000000, -0.0000975000000000, 0.0005557500000000 ] - [ 0.0002711200000000, -0.0002746000000000, 0.0005557500000000 ] - [ -0.0007931700000000, 0.0006691100000000, 0.0005230800000000 ] - [ -0.0001828800000000, -0.0010214600000000, 0.0005230800000000 ] - [ 0.0009760500000000, 0.0003523500000000, 0.0005230800000000 ] - [ 0.0000336600000000, 0.0003292500000000, 0.0000303600000000 ] - [ -0.0003019700000000, -0.0001354700000000, 0.0000303600000000 ] - [ 0.0002683000000000, -0.0001937700000000, 0.0000303600000000 ] - [ -0.0009918500000000, 0.0002718000000000, -0.0008950200000000 ] - [ 0.0002605400000000, -0.0009948700000000, -0.0008950200000000 ] - [ 0.0007313100000000, 0.0007230700000000, -0.0008950200000000 ] - [ 0.0004233200000000, 0.0010926600000000, 0.0002562800000000 ] - [ -0.0011579400000000, -0.0001797300000000, 0.0002562800000000 ] - [ 0.0007346100000000, -0.0009129400000000, 0.0002562800000000 ] - [ -0.0000289600000000, 0.0000696600000000, 0.0000386600000000 ] - [ -0.0000458500000000, -0.0000599100000000, 0.0000386600000000 ] - [ 0.0000748100000000, -0.0000097500000000, 0.0000386600000000 ] - [ -0.0002553300000000, 0.0000987500000000, 0.0001184700000000 ] - [ 0.0000421400000000, -0.0002705000000000, 0.0001184700000000 ] - [ 0.0002131900000000, 0.0001717400000000, 0.0001184700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001805900000000, 0.0001930900000000, 0.0009121000000000 ] - [ -0.0000769200000000, -0.0002529400000000, 0.0009121000000000 ] - [ 0.0002575100000000, 0.0000598500000000, 0.0009121000000000 ] - [ -0.0200712500000000, -0.0004671800000000, -0.0317714900000000 ] - [ 0.0104402100000000, -0.0171486200000000, -0.0317714900000000 ] - [ 0.0096310400000000, 0.0176158000000000, -0.0317714900000000 ] - [ 0.0000028000000000, -0.0002151000000000, 0.0007391000000000 ] - [ 0.0001848800000000, 0.0001099800000000, 0.0007391000000000 ] - [ -0.0001876800000000, 0.0001051200000000, 0.0007391000000000 ] - [ 0.0001992400000000, 0.0006855200000000, 0.0002719700000000 ] - [ -0.0006933000000000, -0.0001702100000000, 0.0002719700000000 ] - [ 0.0004940600000000, -0.0005153100000000, 0.0002719700000000 ] - [ -0.0001373800000000, -0.0002802900000000, -0.0001256700000000 ] - [ 0.0003114200000000, 0.0000211700000000, -0.0001256700000000 ] - [ -0.0001740500000000, 0.0002591100000000, -0.0001256700000000 ] - [ -0.0001636800000000, -0.0002401100000000, 0.0007904600000000 ] - [ 0.0002897900000000, -0.0000216900000000, 0.0007904600000000 ] - [ -0.0001261100000000, 0.0002618100000000, 0.0007904600000000 ] - [ -0.0010423100000000, -0.0016822900000000, -0.0006517900000000 ] - [ 0.0019780500000000, -0.0000615200000000, -0.0006517900000000 ] - [ -0.0009357500000000, 0.0017438100000000, -0.0006517900000000 ] - [ -0.0002948500000000, 0.0001250200000000, 0.0011204000000000 ] - [ 0.0000391600000000, -0.0003178500000000, 0.0011204000000000 ] - [ 0.0002556900000000, 0.0001928400000000, 0.0011204000000000 ] - [ 0.0017283900000000, -0.0000128800000000, -0.0023262200000000 ] - [ -0.0008530400000000, 0.0015032700000000, -0.0023262200000000 ] - [ -0.0008753500000000, -0.0014903900000000, -0.0023262200000000 ] - [ 0.0004876800000000, 0.0004687100000000, 0.0001432800000000 ] - [ -0.0006497600000000, 0.0001879900000000, 0.0001432800000000 ] - [ 0.0001620800000000, -0.0006567000000000, 0.0001432800000000 ] - [ -0.0006956700000000, -0.0001822400000000, -0.0005104000000000 ] - [ 0.0005056600000000, -0.0005113400000000, -0.0005104000000000 ] - [ 0.0001900100000000, 0.0006935900000000, -0.0005104000000000 ] - [ -0.0002695500000000, -0.0001421200000000, 0.0011986700000000 ] - [ 0.0002578600000000, -0.0001623700000000, 0.0011986700000000 ] - [ 0.0000116900000000, 0.0003045000000000, 0.0011986700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1684716800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008747500000000 ] - [ 0.0010511600000000, -0.0002388400000000, -0.0010511500000000 ] - [ -0.0003187400000000, 0.0010297500000000, -0.0010511500000000 ] - [ -0.0007324200000000, -0.0007909100000000, -0.0010511500000000 ] - [ -0.0045019100000000, -0.0007446300000000, 0.0008729300000000 ] - [ 0.0028958200000000, -0.0035264600000000, 0.0008729300000000 ] - [ 0.0016060900000000, 0.0042710800000000, 0.0008729300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007804100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005096100000000 ] - [ 0.0016025300000000, -0.0006304200000000, -0.0009392200000000 ] - [ -0.0002553000000000, 0.0017030400000000, -0.0009392200000000 ] - [ -0.0013472300000000, -0.0010726200000000, -0.0009392200000000 ] - [ -0.0002505100000000, -0.0000037300000000, -0.0013877300000000 ] - [ 0.0001284900000000, -0.0002150800000000, -0.0013877300000000 ] - [ 0.0001220200000000, 0.0002188100000000, -0.0013877300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007635800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009318000000000 ] - [ -0.0004554000000000, 0.0012352300000000, 0.0010954000000000 ] - [ -0.0008420400000000, -0.0010120000000000, 0.0010954000000000 ] - [ 0.0012974400000000, -0.0002232200000000, 0.0010954000000000 ] - [ -0.0021352800000000, -0.0002058000000000, -0.0014198400000000 ] - [ 0.0012458700000000, -0.0017463100000000, -0.0014198400000000 ] - [ 0.0008894100000000, 0.0019521100000000, -0.0014198400000000 ] - [ 0.0000811900000000, 0.0001504400000000, 0.0008716500000000 ] - [ -0.0001708700000000, -0.0000049100000000, 0.0008716500000000 ] - [ 0.0000896900000000, -0.0001455300000000, 0.0008716500000000 ] - [ -0.0033285700000000, 0.0017067200000000, -0.0005669800000000 ] - [ 0.0001862200000000, -0.0037359900000000, -0.0005669800000000 ] - [ 0.0031423500000000, 0.0020292700000000, -0.0005669800000000 ] - [ -0.0165763100000000, 0.0018244900000000, -0.0222994300000000 ] - [ 0.0067081000000000, -0.0152677500000000, -0.0222994300000000 ] - [ 0.0098682100000000, 0.0134432600000000, -0.0222994300000000 ] - [ 0.0000539500000000, 0.0000545300000000, 0.0001219500000000 ] - [ -0.0000742000000000, 0.0000194600000000, 0.0001219500000000 ] - [ 0.0000202500000000, -0.0000739900000000, 0.0001219500000000 ] - [ -0.0001261900000000, -0.0002095600000000, -0.0001106500000000 ] - [ 0.0002445800000000, -0.0000045000000000, -0.0001106500000000 ] - [ -0.0001184000000000, 0.0002140600000000, -0.0001106500000000 ] - [ -0.0001003100000000, -0.0002767000000000, -0.0006933600000000 ] - [ 0.0002897800000000, 0.0000514800000000, -0.0006933600000000 ] - [ -0.0001894800000000, 0.0002252200000000, -0.0006933600000000 ] - [ 0.0006910700000000, -0.0005271300000000, -0.0007172700000000 ] - [ 0.0001109700000000, 0.0008620500000000, -0.0007172700000000 ] - [ -0.0008020400000000, -0.0003349200000000, -0.0007172700000000 ] - [ 0.0000624000000000, -0.0004728100000000, 0.0001673400000000 ] - [ 0.0003782700000000, 0.0002904400000000, 0.0001673400000000 ] - [ -0.0004406600000000, 0.0001823700000000, 0.0001673400000000 ] - [ 0.0009786900000000, -0.0003722100000000, 0.0009934000000000 ] - [ -0.0001670000000000, 0.0010336800000000, 0.0009934000000000 ] - [ -0.0008116900000000, -0.0006614700000000, 0.0009934000000000 ] - [ -0.0004179400000000, -0.0010013500000000, -0.0004013600000000 ] - [ 0.0010761700000000, 0.0001387300000000, -0.0004013600000000 ] - [ -0.0006582300000000, 0.0008626200000000, -0.0004013600000000 ] - [ -0.0000666800000000, 0.0000739700000000, -0.0002274900000000 ] - [ -0.0000307200000000, -0.0000947300000000, -0.0002274900000000 ] - [ 0.0000974000000000, 0.0000207600000000, -0.0002274900000000 ] - [ 0.0003604200000000, -0.0002408900000000, 0.0000699400000000 ] - [ 0.0000284000000000, 0.0004325800000000, 0.0000699400000000 ] - [ -0.0003888300000000, -0.0001916900000000, 0.0000699400000000 ]- atom: 39 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0254639700000000, 0.0166016600000000, 0.0105182900000000 ] - [ 0.0000266100000000, -0.0000652900000000, -0.0008112500000000 ] - [ -0.0015155700000000, -0.0011464700000000, 0.0002190200000000 ] - [ -0.0007362300000000, -0.0000941800000000, -0.0001120500000000 ] - [ 0.0000256600000000, -0.0003392800000000, -0.0000329900000000 ] - [ -0.0019010600000000, 0.0026041500000000, -0.0004781500000000 ] - [ -0.0017224300000000, -0.0000278100000000, 0.0007765400000000 ] - [ -0.0002076900000000, -0.0003517700000000, -0.0000568800000000 ] - [ 0.0146230700000000, 0.0012502100000000, -0.0007071700000000 ] - [ 0.0006854600000000, 0.0001648000000000, -0.0002137300000000 ] - [ -0.0003688500000000, 0.0002112600000000, -0.0001394000000000 ] - [ -0.0001742100000000, 0.0003338400000000, -0.0002424200000000 ] - [ -0.0000890500000000, 0.0001231400000000, -0.0001946600000000 ] - [ -0.0001436400000000, 0.0003292400000000, 0.0001207400000000 ] - [ -0.0002522700000000, 0.0000465400000000, -0.0004492600000000 ] - [ 0.0005801200000000, 0.0006242500000000, -0.0007120300000000 ] - [ -0.0001150400000000, 0.0000932500000000, -0.0000611000000000 ] - [ -0.0005022800000000, 0.0007369000000000, -0.0002746100000000 ] - [ 0.0000988400000000, 0.0000492300000000, 0.0000454500000000 ] - [ 0.0002397100000000, 0.0000181700000000, -0.0004123200000000 ] - [ -0.0003253300000000, 0.0001699000000000, -0.0002102500000000 ] - [ 0.0005943500000000, -0.0001063600000000, -0.0003310400000000 ] - [ 0.0501134000000000, -0.0170411500000000, -0.0116927100000000 ] - [ -0.0004225100000000, -0.0000074600000000, 0.0003003400000000 ] - [ -0.0004974500000000, -0.0008904700000000, -0.0007760500000000 ] - [ 0.0001962900000000, -0.0006683700000000, -0.0005137300000000 ] - [ -0.0009777000000000, -0.0017448300000000, 0.0002248300000000 ] - [ 0.0002777600000000, -0.0004419500000000, 0.0003058700000000 ] - [ -0.0003289200000000, -0.0002620100000000, 0.0002652100000000 ] - [ -0.0000772600000000, -0.0001107500000000, 0.0001304500000000 ] - [ -0.0018773100000000, -0.0005248300000000, 0.0007853600000000 ] - [ -0.0002121900000000, 0.0013167200000000, -0.0006907200000000 ] - [ 0.0002562900000000, -0.0000907200000000, 0.0001580000000000 ] - [ -0.0000933100000000, 0.0006399900000000, -0.0003045400000000 ] - [ -0.0001098000000000, -0.0003111600000000, 0.0001736500000000 ] - [ 0.0031159800000000, 0.0000334200000000, 0.0003989500000000 ] - [ 0.0010523000000000, -0.0007724400000000, -0.0010127200000000 ] - [ 0.0013936400000000, 0.0041838400000000, 0.0044314100000000 ] - [ -0.1630698600000000, 0.0078988600000000, -0.0021985000000000 ] - [ 0.0018655200000000, 0.0001878200000000, 0.0012872500000000 ] - [ 0.0004044400000000, 0.0006390100000000, -0.0001715400000000 ] - [ 0.0008758900000000, -0.0008102400000000, 0.0002804600000000 ] - [ -0.0000044900000000, 0.0004153900000000, -0.0002093700000000 ] - [ 0.0011024100000000, -0.0010512100000000, -0.0010526800000000 ] - [ -0.0002852100000000, -0.0007349000000000, 0.0005841800000000 ] - [ 0.0001578600000000, -0.0002745600000000, 0.0001215600000000 ] - [ 0.0003646700000000, 0.0000313100000000, 0.0001632900000000 ] - [ -0.0001769000000000, -0.0007730300000000, -0.0003495600000000 ] - [ 0.0003537600000000, 0.0001467800000000, 0.0009740300000000 ] - [ 0.0004800400000000, -0.0004435800000000, 0.0004690400000000 ] - [ -0.0031915000000000, 0.0002477200000000, -0.0004882000000000 ] - [ 0.0017193600000000, -0.0030610500000000, -0.0011069000000000 ] - [ 0.0011381600000000, -0.0002008200000000, -0.0014724900000000 ] - [ 0.0012845400000000, 0.0035244600000000, 0.0020313500000000 ] - [ 0.0003644500000000, 0.0000682100000000, -0.0002128300000000 ] - [ 0.0001082500000000, -0.0002989500000000, -0.0004332900000000 ] - [ 0.0008707400000000, 0.0001678000000000, 0.0012656200000000 ] - [ -0.0016447800000000, 0.0000499800000000, -0.0002610100000000 ] - [ 0.0003108900000000, -0.0003507700000000, -0.0001245700000000 ] - [ 0.0002792400000000, 0.0003759100000000, -0.0004549900000000 ] - [ -0.0008476800000000, 0.0005907400000000, 0.0002836700000000 ] - [ 0.0370926900000000, -0.0133540700000000, -0.0029287100000000 ] - [ -0.0001850000000000, 0.0001335300000000, 0.0001557400000000 ] - [ 0.0001489200000000, 0.0000968600000000, 0.0003798500000000 ] - [ -0.0000239500000000, 0.0002602600000000, -0.0000591700000000 ] - [ 0.0118092400000000, -0.0001880900000000, -0.0011825800000000 ] - [ 0.0001943400000000, -0.0001112500000000, 0.0001733500000000 ] - [ 0.0002860100000000, 0.0000551700000000, -0.0001546900000000 ] - [ 0.0003367600000000, 0.0003604200000000, -0.0003947000000000 ] - [ 0.0014699100000000, -0.0011016900000000, 0.0007292400000000 ] - [ 0.0006620900000000, -0.0005725800000000, -0.0005552300000000 ] - [ 0.0005083500000000, -0.0001554200000000, 0.0030288000000000 ] - [ 0.0003971000000000, 0.0003249400000000, 0.0001902000000000 ] - [ -0.0002271600000000, 0.0006030800000000, -0.0001216000000000 ] - [ 0.0000567500000000, 0.0001347700000000, 0.0000449400000000 ] - [ -0.0010038300000000, -0.0014171700000000, -0.0013914100000000 ] - [ 0.0001155100000000, -0.0004431700000000, 0.0000287700000000 ] - [ 0.0006567000000000, 0.0003708500000000, 0.0001448000000000 ] - [ 0.0005957600000000, -0.0003177100000000, 0.0002045200000000 ] - [ 0.0004472800000000, -0.0021388000000000, 0.0012620100000000 ] - [ -0.0003074500000000, 0.0003976200000000, -0.0000029500000000 ] - [ -0.0001734600000000, 0.0000365400000000, 0.0000983900000000 ] - [ 0.0000859000000000, -0.0000055500000000, 0.0000291200000000 ] - [ -0.0000245700000000, -0.0001400200000000, 0.0000987100000000 ] - [ 0.0001160400000000, -0.0000789500000000, 0.0003480500000000 ] - [ 0.0001669400000000, 0.0000900800000000, 0.0003342000000000 ] - [ 0.0002057200000000, 0.0000353600000000, 0.0002367000000000 ] - [ 0.0000032100000000, 0.0001299100000000, -0.0000671900000000 ] - [ 0.0000286400000000, 0.0000034800000000, 0.0000189100000000 ] - [ 0.0001105000000000, -0.0000321100000000, -0.0001549100000000 ] - [ -0.0002579200000000, -0.0001741000000000, -0.0004651100000000 ] - [ -0.0001938600000000, -0.0004680500000000, 0.0001960600000000 ] - [ -0.0008186600000000, 0.0004661000000000, -0.0039975300000000 ] - [ 0.0151575600000000, 0.0076631400000000, 0.0043167000000000 ] - [ 0.0043331500000000, -0.0012882500000000, 0.0018939300000000 ] - [ -0.0003223700000000, -0.0000532200000000, 0.0002139200000000 ]- atom: 39 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0251763700000000, -0.0162269500000000, -0.0099910300000000 ] - [ 0.0000018600000000, 0.0001057900000000, 0.0010015500000000 ] - [ 0.0013880600000000, 0.0010610000000000, 0.0000225400000000 ] - [ 0.0006251100000000, -0.0001209100000000, 0.0001539500000000 ] - [ 0.0002061700000000, 0.0003371500000000, 0.0000772600000000 ] - [ 0.0017835700000000, -0.0024320700000000, 0.0005059800000000 ] - [ 0.0016543200000000, -0.0000350100000000, -0.0010169400000000 ] - [ 0.0002704700000000, 0.0003599200000000, -0.0001595500000000 ] - [ -0.0146140800000000, -0.0011287900000000, 0.0004252500000000 ] - [ -0.0006454200000000, -0.0001494400000000, -0.0000582000000000 ] - [ 0.0003448900000000, -0.0002129600000000, -0.0001511400000000 ] - [ 0.0001882400000000, -0.0003912600000000, -0.0000355000000000 ] - [ 0.0002774800000000, -0.0000366500000000, 0.0000703100000000 ] - [ -0.0000293300000000, -0.0001584100000000, -0.0002501700000000 ] - [ 0.0002216800000000, -0.0002628500000000, 0.0003079200000000 ] - [ -0.0007776800000000, -0.0006937900000000, 0.0008333900000000 ] - [ 0.0003209900000000, -0.0002360000000000, 0.0001565300000000 ] - [ 0.0005328000000000, -0.0005102900000000, 0.0004082100000000 ] - [ -0.0002752500000000, -0.0000851800000000, -0.0001523000000000 ] - [ -0.0001054400000000, -0.0001566700000000, 0.0003082500000000 ] - [ 0.0003736100000000, -0.0000061100000000, 0.0001009600000000 ] - [ -0.0004179300000000, 0.0001515800000000, 0.0004029800000000 ] - [ -0.0526351600000000, 0.0185759100000000, 0.0123308800000000 ] - [ 0.0003638900000000, -0.0001431100000000, -0.0001920300000000 ] - [ 0.0006055400000000, 0.0011094500000000, 0.0007503400000000 ] - [ -0.0004209400000000, 0.0006770300000000, 0.0004868000000000 ] - [ 0.0010857000000000, 0.0015293600000000, -0.0003109200000000 ] - [ -0.0004274100000000, 0.0005149000000000, -0.0005650900000000 ] - [ 0.0003338500000000, 0.0001066800000000, -0.0005176000000000 ] - [ 0.0002081900000000, 0.0001891600000000, -0.0003721500000000 ] - [ 0.0018950000000000, 0.0004927000000000, -0.0005430800000000 ] - [ 0.0002467600000000, -0.0013440800000000, 0.0009898600000000 ] - [ -0.0002784700000000, 0.0001533600000000, 0.0001217500000000 ] - [ 0.0001438500000000, -0.0005931600000000, 0.0005316100000000 ] - [ 0.0000459600000000, 0.0003116800000000, 0.0000494600000000 ] - [ -0.0030763700000000, -0.0001133000000000, -0.0001570800000000 ] - [ -0.0010476700000000, 0.0007931800000000, 0.0010317500000000 ] - [ -0.0013778300000000, -0.0041828900000000, -0.0045544000000000 ] - [ 0.1637026700000000, -0.0084127800000000, 0.0018950800000000 ] - [ -0.0018867600000000, -0.0001328000000000, -0.0010865800000000 ] - [ -0.0004103700000000, -0.0007369000000000, 0.0003772300000000 ] - [ -0.0009382200000000, 0.0007691200000000, -0.0003242800000000 ] - [ 0.0000825700000000, -0.0004245000000000, 0.0001567000000000 ] - [ -0.0011163100000000, 0.0011196000000000, 0.0010287200000000 ] - [ 0.0003015300000000, 0.0007174000000000, -0.0004008200000000 ] - [ -0.0001707300000000, 0.0002585900000000, -0.0003030500000000 ] - [ -0.0003022700000000, 0.0000138700000000, -0.0000315000000000 ] - [ 0.0000949600000000, 0.0008043400000000, 0.0004679000000000 ] - [ -0.0003569300000000, -0.0002477700000000, -0.0008268200000000 ] - [ -0.0005334900000000, 0.0003871700000000, -0.0006009500000000 ] - [ 0.0032552800000000, -0.0002971700000000, 0.0003454100000000 ] - [ -0.0017182000000000, 0.0031901400000000, 0.0010569300000000 ] - [ -0.0011186600000000, 0.0002161000000000, 0.0016552900000000 ] - [ -0.0013035100000000, -0.0035929000000000, -0.0021159800000000 ] - [ -0.0003015700000000, -0.0000146600000000, 0.0002414200000000 ] - [ -0.0002005300000000, 0.0003286000000000, 0.0004791500000000 ] - [ -0.0008467900000000, -0.0002612000000000, -0.0012178000000000 ] - [ 0.0016013100000000, -0.0000967800000000, 0.0000718000000000 ] - [ -0.0002373100000000, 0.0003328600000000, -0.0000667900000000 ] - [ -0.0002807400000000, -0.0003016900000000, 0.0002589200000000 ] - [ 0.0008201700000000, -0.0007077900000000, -0.0001565700000000 ] - [ -0.0351807100000000, 0.0124266800000000, 0.0030040200000000 ] - [ 0.0000902000000000, -0.0000762000000000, -0.0000104100000000 ] - [ -0.0001677800000000, -0.0000032400000000, -0.0005141900000000 ] - [ -0.0000522000000000, -0.0003194700000000, -0.0000792500000000 ] - [ -0.0117060500000000, 0.0001727600000000, 0.0011315700000000 ] - [ -0.0003052200000000, 0.0002573400000000, -0.0003597500000000 ] - [ -0.0003539200000000, -0.0002141300000000, -0.0000374800000000 ] - [ -0.0001586000000000, -0.0003419300000000, 0.0002039800000000 ] - [ -0.0013728600000000, 0.0009661300000000, -0.0005469800000000 ] - [ -0.0005838100000000, 0.0007262900000000, 0.0007445700000000 ] - [ -0.0006726500000000, 0.0001581900000000, -0.0028292400000000 ] - [ -0.0004005800000000, -0.0004171400000000, -0.0000553900000000 ] - [ 0.0003034000000000, -0.0005547400000000, 0.0002371400000000 ] - [ -0.0001395400000000, -0.0000788600000000, 0.0000873000000000 ] - [ 0.0009838900000000, 0.0015032300000000, 0.0012800800000000 ] - [ -0.0002015400000000, 0.0003884100000000, -0.0001322800000000 ] - [ -0.0005706800000000, -0.0004115100000000, -0.0002686600000000 ] - [ -0.0007076400000000, 0.0004701300000000, -0.0003907500000000 ] - [ -0.0005219800000000, 0.0020470700000000, -0.0015155100000000 ] - [ 0.0004853100000000, -0.0003731900000000, -0.0001977400000000 ] - [ 0.0002842200000000, -0.0001793700000000, 0.0000921000000000 ] - [ -0.0000100900000000, 0.0001620400000000, 0.0001633100000000 ] - [ -0.0001544100000000, 0.0001214500000000, 0.0000993200000000 ] - [ -0.0001052500000000, -0.0000166700000000, -0.0002085500000000 ] - [ -0.0000919000000000, -0.0000351900000000, -0.0001980100000000 ] - [ -0.0002967500000000, -0.0000064300000000, -0.0001093800000000 ] - [ 0.0000112900000000, -0.0000278700000000, -0.0000765300000000 ] - [ -0.0001234900000000, -0.0000470900000000, -0.0001594800000000 ] - [ -0.0000212600000000, -0.0000325800000000, 0.0000143100000000 ] - [ 0.0001581800000000, 0.0003132700000000, 0.0002787200000000 ] - [ 0.0001101600000000, 0.0003051300000000, -0.0003818000000000 ] - [ 0.0009900100000000, -0.0004444900000000, 0.0038240100000000 ] - [ -0.0152284500000000, -0.0080990700000000, -0.0042283100000000 ] - [ -0.0043761700000000, 0.0014735200000000, -0.0017801600000000 ] - [ 0.0001381300000000, 0.0000277000000000, -0.0000243500000000 ]- atom: 39 displacement: [ -0.0049999999964155, 0.0086602540399139, 0.0000000000000000 ] forces: - [ 0.0028360300000000, 0.0280424000000000, 0.0119457400000000 ] - [ -0.0004229500000000, -0.0016496800000000, -0.0009014400000000 ] - [ -0.0005556000000000, 0.0002029100000000, -0.0004660900000000 ] - [ 0.0002081400000000, -0.0001496500000000, 0.0000035500000000 ] - [ -0.0003837500000000, 0.0000969600000000, 0.0004206600000000 ] - [ 0.0024883700000000, -0.0021576600000000, 0.0003678500000000 ] - [ 0.0007761300000000, -0.0001739700000000, -0.0003870700000000 ] - [ -0.0003133000000000, -0.0002188600000000, -0.0005210000000000 ] - [ -0.0040351200000000, 0.0203573600000000, -0.0155371600000000 ] - [ -0.0000927700000000, 0.0002410600000000, 0.0008366700000000 ] - [ 0.0002913900000000, -0.0001101500000000, -0.0001931600000000 ] - [ 0.0000341500000000, -0.0003268000000000, -0.0003713900000000 ] - [ 0.0002786400000000, -0.0000689000000000, 0.0001752500000000 ] - [ 0.0000652900000000, -0.0000088800000000, -0.0005081600000000 ] - [ 0.0002475500000000, -0.0002447700000000, 0.0000453900000000 ] - [ 0.0006460600000000, -0.0018213900000000, 0.0001181700000000 ] - [ -0.0000410600000000, -0.0011259600000000, 0.0015154800000000 ] - [ 0.0014768800000000, -0.0003511600000000, -0.0002862000000000 ] - [ -0.0001007300000000, -0.0001607200000000, -0.0003604500000000 ] - [ 0.0000995600000000, -0.0000741000000000, -0.0000502500000000 ] - [ 0.0002087600000000, -0.0000509400000000, 0.0001297400000000 ] - [ 0.0002145300000000, -0.0000784800000000, 0.0005719100000000 ] - [ -0.0452292200000000, 0.0321355800000000, 0.0114861800000000 ] - [ -0.0000342700000000, -0.0004844900000000, -0.0001334500000000 ] - [ 0.0003065500000000, 0.0004002900000000, 0.0001996200000000 ] - [ -0.0001811300000000, 0.0005352700000000, 0.0009552800000000 ] - [ -0.0008173900000000, 0.0000644600000000, -0.0000820600000000 ] - [ -0.0003928900000000, 0.0004367800000000, -0.0004025200000000 ] - [ 0.0003264300000000, -0.0001836700000000, -0.0004496200000000 ] - [ 0.0000320100000000, 0.0000763800000000, -0.0003116100000000 ] - [ 0.0013576400000000, 0.0001206900000000, -0.0005507700000000 ] - [ 0.0015446800000000, 0.0011943200000000, 0.0008881100000000 ] - [ -0.0000210200000000, -0.0007133700000000, 0.0010536900000000 ] - [ -0.0000776000000000, -0.0005162400000000, 0.0004163100000000 ] - [ -0.0003337400000000, 0.0000025900000000, 0.0001087800000000 ] - [ -0.0016628000000000, 0.0001863100000000, -0.0000437300000000 ] - [ -0.0006660400000000, 0.0004785500000000, 0.0007490200000000 ] - [ -0.0003732200000000, -0.0027214100000000, -0.0017177000000000 ] - [ 0.0890594000000000, -0.1524445400000000, -0.0049641700000000 ] - [ -0.0000876700000000, 0.0004520700000000, -0.0002824900000000 ] - [ -0.0003457000000000, 0.0013897100000000, -0.0002358500000000 ] - [ -0.0011729300000000, 0.0004491500000000, 0.0002101500000000 ] - [ 0.0000722100000000, 0.0012914100000000, -0.0040369500000000 ] - [ -0.0011294100000000, 0.0010975000000000, 0.0011945200000000 ] - [ -0.0010416300000000, 0.0026859700000000, -0.0012036600000000 ] - [ -0.0000837800000000, 0.0002303800000000, -0.0002139900000000 ] - [ -0.0001026500000000, 0.0002249200000000, -0.0001021800000000 ] - [ -0.0004240500000000, 0.0007923100000000, 0.0005421300000000 ] - [ -0.0003471100000000, -0.0000696600000000, -0.0000816100000000 ] - [ -0.0006346800000000, 0.0009223100000000, 0.0000077200000000 ] - [ 0.0009262900000000, 0.0024805600000000, -0.0047645300000000 ] - [ -0.0026407600000000, -0.0000399600000000, 0.0006828900000000 ] - [ -0.0007343600000000, 0.0003650100000000, 0.0014306400000000 ] - [ -0.0000422800000000, -0.0027482200000000, -0.0008853400000000 ] - [ -0.0001279700000000, 0.0002150500000000, 0.0001624300000000 ] - [ -0.0000432100000000, 0.0004166500000000, 0.0005256500000000 ] - [ -0.0004781400000000, -0.0006417900000000, -0.0007109200000000 ] - [ 0.0008545900000000, 0.0002918000000000, -0.0001890600000000 ] - [ -0.0001387500000000, 0.0002103300000000, -0.0001836000000000 ] - [ -0.0001053800000000, -0.0000877200000000, 0.0003221800000000 ] - [ 0.0016395900000000, 0.0037148500000000, 0.0009150600000000 ] - [ -0.0284457300000000, 0.0214725900000000, 0.0024611900000000 ] - [ 0.0000584900000000, 0.0000677900000000, 0.0001651000000000 ] - [ 0.0002792600000000, 0.0001575500000000, -0.0002416000000000 ] - [ -0.0002064500000000, -0.0000742600000000, -0.0003781300000000 ] - [ -0.0056949800000000, 0.0160772500000000, -0.0099397300000000 ] - [ -0.0000794900000000, 0.0002242700000000, -0.0003513500000000 ] - [ -0.0002159700000000, -0.0001928100000000, -0.0001371500000000 ] - [ -0.0001033300000000, -0.0001816900000000, 0.0000949000000000 ] - [ -0.0010383200000000, 0.0008484900000000, -0.0004945100000000 ] - [ -0.0002552700000000, 0.0004742800000000, 0.0007953900000000 ] - [ -0.0001767900000000, -0.0012029500000000, -0.0008323500000000 ] - [ 0.0001887300000000, -0.0000475500000000, 0.0008689700000000 ] - [ 0.0005030600000000, -0.0000662600000000, 0.0000321600000000 ] - [ -0.0000812500000000, -0.0002167300000000, 0.0001049400000000 ] - [ -0.0001790000000000, 0.0031253200000000, 0.0024859000000000 ] - [ -0.0001338300000000, 0.0004751600000000, -0.0001400000000000 ] - [ -0.0003954800000000, 0.0014273100000000, 0.0005166900000000 ] - [ -0.0006130300000000, 0.0007975300000000, -0.0000573500000000 ] - [ -0.0029726600000000, 0.0033448000000000, -0.0022944500000000 ] - [ 0.0004656700000000, 0.0004386700000000, -0.0000303900000000 ] - [ 0.0001801300000000, -0.0001063800000000, 0.0000957100000000 ] - [ -0.0000545600000000, 0.0000546500000000, 0.0001542200000000 ] - [ -0.0001237300000000, 0.0001592100000000, 0.0001373900000000 ] - [ -0.0001394400000000, -0.0000093900000000, -0.0000271100000000 ] - [ -0.0003057800000000, -0.0000348700000000, -0.0002039100000000 ] - [ -0.0002178900000000, 0.0005862700000000, 0.0006512100000000 ] - [ 0.0001695200000000, -0.0000344100000000, -0.0000230200000000 ] - [ -0.0001406700000000, -0.0000443100000000, -0.0001684900000000 ] - [ -0.0000011300000000, -0.0001393300000000, -0.0000907900000000 ] - [ 0.0000984800000000, 0.0002705800000000, 0.0001883900000000 ] - [ -0.0002734700000000, -0.0000107300000000, -0.0000416800000000 ] - [ -0.0000492900000000, -0.0011960400000000, 0.0029005900000000 ] - [ 0.0004043800000000, 0.0214791000000000, 0.0070024100000000 ] - [ -0.0008279400000000, -0.0005103800000000, 0.0001924400000000 ] - [ -0.0001980000000000, 0.0002085300000000, -0.0002482100000000 ]- atom: 39 displacement: [ 0.0049999999964155, -0.0086602540399139, 0.0000000000000000 ] forces: - [ -0.0023817500000000, -0.0275386800000000, -0.0112319200000000 ] - [ 0.0004348000000000, 0.0017472500000000, 0.0011385200000000 ] - [ 0.0004410300000000, -0.0002622200000000, 0.0007053600000000 ] - [ -0.0003186100000000, -0.0000600000000000, 0.0000321200000000 ] - [ 0.0006130600000000, -0.0000956700000000, -0.0003786000000000 ] - [ -0.0025752300000000, 0.0023148800000000, -0.0003370100000000 ] - [ -0.0008429800000000, 0.0001202600000000, 0.0001557700000000 ] - [ 0.0003733100000000, 0.0002189900000000, 0.0002945500000000 ] - [ 0.0040138900000000, -0.0204076600000000, 0.0156885500000000 ] - [ 0.0001310000000000, -0.0002315300000000, -0.0011005000000000 ] - [ -0.0003174000000000, 0.0001019000000000, -0.0000986700000000 ] - [ -0.0000168400000000, 0.0002788900000000, 0.0000981100000000 ] - [ -0.0000909500000000, 0.0001562400000000, -0.0002966100000000 ] - [ -0.0002417700000000, 0.0001787900000000, 0.0003782400000000 ] - [ -0.0002777800000000, 0.0000256400000000, -0.0001842600000000 ] - [ -0.0008541400000000, 0.0017391700000000, -0.0000092100000000 ] - [ 0.0003056700000000, 0.0009641800000000, -0.0014524600000000 ] - [ -0.0014323500000000, 0.0005880600000000, 0.0004064300000000 ] - [ -0.0000755600000000, 0.0001246600000000, 0.0002536200000000 ] - [ 0.0000360200000000, -0.0000684900000000, -0.0000520100000000 ] - [ -0.0001558500000000, 0.0002218000000000, -0.0002359600000000 ] - [ -0.0000609800000000, 0.0000841100000000, -0.0005108800000000 ] - [ 0.0427658500000000, -0.0307422400000000, -0.0108615800000000 ] - [ -0.0000288000000000, 0.0003168900000000, 0.0002415000000000 ] - [ -0.0001992000000000, -0.0002017800000000, -0.0002382200000000 ] - [ -0.0000395400000000, -0.0005381100000000, -0.0009935500000000 ] - [ 0.0009437300000000, -0.0002571800000000, 0.0000037200000000 ] - [ 0.0002446900000000, -0.0003755000000000, 0.0001433500000000 ] - [ -0.0003216400000000, 0.0000370800000000, 0.0001971200000000 ] - [ 0.0001005000000000, 0.0000007400000000, 0.0000705500000000 ] - [ -0.0014297300000000, -0.0001725000000000, 0.0008192300000000 ] - [ -0.0014785100000000, -0.0011570600000000, -0.0005920200000000 ] - [ -0.0000088900000000, 0.0007750300000000, -0.0007659700000000 ] - [ 0.0001259000000000, 0.0005552400000000, -0.0001887200000000 ] - [ 0.0002717000000000, -0.0000012600000000, 0.0001118500000000 ] - [ 0.0017146700000000, -0.0002575200000000, 0.0002823700000000 ] - [ 0.0006685500000000, -0.0004584700000000, -0.0007260800000000 ] - [ 0.0003933200000000, 0.0026591100000000, 0.0014995300000000 ] - [ -0.0884366800000000, 0.1520535400000000, 0.0046164400000000 ] - [ 0.0000500100000000, -0.0004088000000000, 0.0004876900000000 ] - [ 0.0003321000000000, -0.0014846700000000, 0.0004428300000000 ] - [ 0.0010992800000000, -0.0005196200000000, -0.0002475700000000 ] - [ 0.0000377800000000, -0.0012922300000000, 0.0039351400000000 ] - [ 0.0011244600000000, -0.0009931100000000, -0.0012170600000000 ] - [ 0.0010613100000000, -0.0027115900000000, 0.0013891300000000 ] - [ 0.0000742400000000, -0.0002441900000000, 0.0000330800000000 ] - [ 0.0001583100000000, -0.0001802000000000, 0.0002345300000000 ] - [ 0.0003299900000000, -0.0007540200000000, -0.0004152200000000 ] - [ 0.0003518400000000, -0.0000217100000000, 0.0002257300000000 ] - [ 0.0005909600000000, -0.0009640800000000, -0.0001358600000000 ] - [ -0.0008905600000000, -0.0025371200000000, 0.0046531100000000 ] - [ 0.0026140400000000, 0.0001044100000000, -0.0007693800000000 ] - [ 0.0007597300000000, -0.0003448200000000, -0.0012568100000000 ] - [ 0.0000167000000000, 0.0027720700000000, 0.0008796700000000 ] - [ 0.0001910500000000, -0.0001563000000000, -0.0001309800000000 ] - [ -0.0000304000000000, -0.0003977900000000, -0.0004978300000000 ] - [ 0.0004836400000000, 0.0005345300000000, 0.0007526300000000 ] - [ -0.0008958800000000, -0.0003346200000000, -0.0000004800000000 ] - [ 0.0002138300000000, -0.0002336000000000, -0.0000071800000000 ] - [ 0.0001014700000000, 0.0001618100000000, -0.0005212800000000 ] - [ -0.0016251500000000, -0.0037582600000000, -0.0007777600000000 ] - [ 0.0301690900000000, -0.0223903000000000, -0.0023805000000000 ] - [ -0.0001573300000000, -0.0000010100000000, -0.0000209800000000 ] - [ -0.0002898100000000, -0.0000641200000000, 0.0001074000000000 ] - [ 0.0001332300000000, 0.0000223200000000, 0.0002422500000000 ] - [ 0.0057352800000000, -0.0159036400000000, 0.0095058700000000 ] - [ -0.0000325100000000, -0.0000759000000000, 0.0001645400000000 ] - [ 0.0001456600000000, 0.0000334400000000, -0.0000533500000000 ] - [ 0.0002779300000000, 0.0001970600000000, -0.0002842100000000 ] - [ 0.0011158900000000, -0.0009726900000000, 0.0006649200000000 ] - [ 0.0003207200000000, -0.0003064600000000, -0.0005972200000000 ] - [ 0.0000118200000000, 0.0011988400000000, 0.0010347000000000 ] - [ -0.0001920500000000, -0.0000443700000000, -0.0007390900000000 ] - [ -0.0004248300000000, 0.0001164900000000, 0.0001046600000000 ] - [ -0.0000043400000000, 0.0002700800000000, 0.0000253500000000 ] - [ 0.0001943300000000, -0.0029982500000000, -0.0025624300000000 ] - [ 0.0000488200000000, -0.0005186700000000, 0.0000315600000000 ] - [ 0.0004801700000000, -0.0014874700000000, -0.0006428300000000 ] - [ 0.0005209700000000, -0.0006491100000000, -0.0001225400000000 ] - [ 0.0028149400000000, -0.0033992600000000, 0.0020181400000000 ] - [ -0.0002856100000000, -0.0004297900000000, -0.0001663400000000 ] - [ -0.0000684800000000, -0.0000360800000000, 0.0000924700000000 ] - [ 0.0001288700000000, 0.0001042500000000, 0.0000438400000000 ] - [ -0.0000556200000000, -0.0001767200000000, 0.0000615800000000 ] - [ 0.0001528700000000, -0.0000865500000000, 0.0001672600000000 ] - [ 0.0003845500000000, 0.0000938300000000, 0.0003419900000000 ] - [ 0.0001255500000000, -0.0005478800000000, -0.0005035500000000 ] - [ -0.0001592200000000, 0.0001419000000000, -0.0001250100000000 ] - [ 0.0000439300000000, -0.0000016500000000, 0.0000306600000000 ] - [ 0.0000904200000000, 0.0000732400000000, -0.0000510900000000 ] - [ -0.0001971400000000, -0.0001263700000000, -0.0003723700000000 ] - [ 0.0001957900000000, -0.0001528400000000, -0.0001438100000000 ] - [ 0.0001943500000000, 0.0012228000000000, -0.0031125400000000 ] - [ -0.0004501000000000, -0.0221627100000000, -0.0071011900000000 ] - [ 0.0008653900000000, 0.0006247600000000, -0.0000404400000000 ] - [ 0.0000251600000000, -0.0002398500000000, 0.0004434700000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0130898600000000, 0.0219773800000000, 0.0295294900000000 ] - [ -0.0002573600000000, -0.0011616600000000, 0.0000486500000000 ] - [ 0.0000244500000000, -0.0003167600000000, 0.0005719500000000 ] - [ 0.0001026700000000, -0.0001368900000000, -0.0001117200000000 ] - [ 0.0002546100000000, 0.0003048600000000, -0.0001851900000000 ] - [ -0.0002735400000000, -0.0002683700000000, 0.0001871800000000 ] - [ 0.0009623400000000, 0.0004072500000000, 0.0003814700000000 ] - [ 0.0001789600000000, -0.0000535500000000, 0.0005744300000000 ] - [ -0.0036044700000000, -0.0205096800000000, 0.0512283600000000 ] - [ 0.0005098200000000, -0.0004289400000000, -0.0001557500000000 ] - [ 0.0008127400000000, -0.0004907100000000, -0.0004350200000000 ] - [ -0.0000337600000000, -0.0003742200000000, -0.0003642200000000 ] - [ 0.0003730100000000, 0.0000279400000000, -0.0006994000000000 ] - [ -0.0005634700000000, -0.0002052600000000, -0.0010275100000000 ] - [ -0.0001766600000000, -0.0001885200000000, -0.0009350300000000 ] - [ -0.0012895900000000, -0.0011150500000000, 0.0026216400000000 ] - [ 0.0010505300000000, 0.0002045100000000, -0.0000723200000000 ] - [ 0.0010322500000000, -0.0008728300000000, 0.0010072700000000 ] - [ -0.0001036300000000, -0.0002031100000000, -0.0009289600000000 ] - [ -0.0001363100000000, 0.0002322000000000, -0.0010744500000000 ] - [ 0.0003372200000000, -0.0001616600000000, -0.0008425200000000 ] - [ -0.0006725600000000, 0.0010278100000000, -0.0021806300000000 ] - [ -0.0125476600000000, 0.0060364300000000, 0.0167734400000000 ] - [ -0.0002785500000000, 0.0001696800000000, 0.0008911300000000 ] - [ -0.0003407900000000, -0.0002234000000000, -0.0005660900000000 ] - [ -0.0003970500000000, -0.0005326100000000, 0.0001406100000000 ] - [ -0.0009289900000000, -0.0006965600000000, -0.0005268100000000 ] - [ -0.0002734500000000, 0.0006830700000000, -0.0009277000000000 ] - [ 0.0001657300000000, 0.0006392000000000, -0.0010250600000000 ] - [ 0.0001243900000000, -0.0000278400000000, -0.0007979700000000 ] - [ 0.0013695400000000, -0.0002264800000000, 0.0000949600000000 ] - [ -0.0001379600000000, -0.0000242900000000, -0.0002080600000000 ] - [ -0.0001193400000000, 0.0003935000000000, -0.0000989300000000 ] - [ -0.0000991000000000, 0.0002692200000000, -0.0005379400000000 ] - [ -0.0001634000000000, -0.0001362200000000, -0.0004048500000000 ] - [ 0.0003745700000000, -0.0006488400000000, -0.0015999500000000 ] - [ -0.0003604500000000, 0.0005928500000000, 0.0011369200000000 ] - [ 0.0020274000000000, 0.0025440400000000, -0.0010312800000000 ] - [ -0.0020610200000000, -0.0067375600000000, -0.1805598500000000 ] - [ 0.0005842500000000, 0.0000534100000000, 0.0001526200000000 ] - [ -0.0003885700000000, -0.0011912600000000, 0.0001559400000000 ] - [ 0.0002779800000000, 0.0004094200000000, 0.0000069600000000 ] - [ -0.0001272800000000, -0.0013039800000000, -0.0005042600000000 ] - [ -0.0039707000000000, 0.0025425200000000, -0.0005250800000000 ] - [ 0.0004743500000000, -0.0002289300000000, -0.0009867800000000 ] - [ 0.0005014400000000, 0.0000040400000000, 0.0012298800000000 ] - [ -0.0001911600000000, 0.0000613000000000, 0.0005061300000000 ] - [ -0.0005525300000000, 0.0011636300000000, 0.0012055900000000 ] - [ 0.0005153800000000, 0.0001885400000000, 0.0012550600000000 ] - [ 0.0005048300000000, 0.0003726600000000, -0.0007835600000000 ] - [ 0.0003870400000000, -0.0010764700000000, -0.0003077300000000 ] - [ -0.0047089900000000, 0.0032429400000000, -0.0002727000000000 ] - [ -0.0002949000000000, 0.0002455100000000, 0.0011066700000000 ] - [ 0.0009743300000000, 0.0017174400000000, 0.0013354000000000 ] - [ 0.0001247900000000, -0.0001059600000000, 0.0004722700000000 ] - [ -0.0007851800000000, 0.0006111100000000, 0.0011922600000000 ] - [ 0.0004659200000000, 0.0001441000000000, 0.0011514300000000 ] - [ -0.0001841600000000, -0.0002295700000000, 0.0018855100000000 ] - [ -0.0000298700000000, -0.0004573100000000, 0.0008286700000000 ] - [ -0.0000891500000000, 0.0001217200000000, 0.0008256000000000 ] - [ -0.0002176500000000, -0.0026306000000000, -0.0009641500000000 ] - [ -0.0001908200000000, -0.0002993200000000, 0.0126633700000000 ] - [ -0.0003696800000000, 0.0002985400000000, 0.0001431500000000 ] - [ 0.0003120000000000, 0.0002890900000000, -0.0001862000000000 ] - [ 0.0001438500000000, 0.0000464000000000, -0.0001317400000000 ] - [ -0.0009642900000000, -0.0121739600000000, 0.0395600400000000 ] - [ -0.0001962100000000, 0.0003889800000000, -0.0002250800000000 ] - [ -0.0003328900000000, -0.0000038800000000, 0.0002853500000000 ] - [ -0.0001504800000000, -0.0004709700000000, 0.0001867100000000 ] - [ 0.0000075400000000, -0.0004085100000000, 0.0007224900000000 ] - [ -0.0002651200000000, -0.0003463000000000, 0.0000906900000000 ] - [ 0.0014327400000000, 0.0000210900000000, 0.0038933200000000 ] - [ 0.0003597900000000, -0.0001435800000000, 0.0000706100000000 ] - [ 0.0006164400000000, -0.0001565700000000, 0.0019246400000000 ] - [ 0.0000075300000000, -0.0001931400000000, 0.0002257800000000 ] - [ -0.0009654900000000, 0.0033969800000000, 0.0014815100000000 ] - [ 0.0000571400000000, 0.0001947400000000, 0.0009128200000000 ] - [ -0.0001800100000000, 0.0002926700000000, 0.0004113200000000 ] - [ -0.0000766600000000, -0.0001636400000000, 0.0003371700000000 ] - [ 0.0017097400000000, -0.0012606400000000, 0.0004178700000000 ] - [ 0.0002919500000000, -0.0007474300000000, 0.0001017800000000 ] - [ 0.0001453700000000, 0.0001843900000000, -0.0000424000000000 ] - [ -0.0000530000000000, 0.0000985100000000, 0.0006310300000000 ] - [ 0.0000178500000000, -0.0003099500000000, 0.0001683400000000 ] - [ 0.0001966100000000, -0.0000088100000000, 0.0001336500000000 ] - [ -0.0001648500000000, 0.0001065200000000, -0.0001238900000000 ] - [ 0.0001568200000000, 0.0003141500000000, 0.0006366500000000 ] - [ 0.0001178300000000, -0.0001801400000000, 0.0001467000000000 ] - [ 0.0000488800000000, -0.0001720400000000, -0.0001429200000000 ] - [ 0.0001537700000000, -0.0002118600000000, 0.0000147800000000 ] - [ 0.0000256800000000, 0.0000188400000000, -0.0000717600000000 ] - [ 0.0001320800000000, 0.0002437200000000, -0.0000668700000000 ] - [ -0.0005911800000000, -0.0002627100000000, 0.0026175600000000 ] - [ 0.0048854900000000, 0.0094316400000000, 0.0158570400000000 ] - [ 0.0028195600000000, -0.0007131100000000, 0.0002153100000000 ] - [ -0.0003791000000000, -0.0005228900000000, 0.0002851800000000 ]- atom: 39 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0125551500000000, -0.0213031900000000, -0.0288090800000000 ] - [ 0.0002726200000000, 0.0013103900000000, 0.0002174500000000 ] - [ -0.0001502500000000, 0.0002358100000000, -0.0003255900000000 ] - [ -0.0002293600000000, -0.0000741700000000, 0.0001371600000000 ] - [ -0.0000292400000000, -0.0003318600000000, 0.0002257500000000 ] - [ 0.0000978800000000, 0.0005405300000000, -0.0001832300000000 ] - [ -0.0010264700000000, -0.0004653500000000, -0.0005975000000000 ] - [ -0.0001170000000000, 0.0000607600000000, -0.0007810100000000 ] - [ 0.0035124500000000, 0.0193141200000000, -0.0488400000000000 ] - [ -0.0004735500000000, 0.0004256600000000, -0.0001182200000000 ] - [ -0.0008447300000000, 0.0004965600000000, 0.0001457500000000 ] - [ 0.0000502200000000, 0.0003243900000000, 0.0000708300000000 ] - [ -0.0001853400000000, 0.0000578200000000, 0.0005815400000000 ] - [ 0.0003963000000000, 0.0003754000000000, 0.0008961500000000 ] - [ 0.0001469600000000, -0.0000346500000000, 0.0007913600000000 ] - [ 0.0010819400000000, 0.0010347600000000, -0.0024627300000000 ] - [ -0.0008549400000000, -0.0004207700000000, 0.0002176000000000 ] - [ -0.0010022700000000, 0.0011030000000000, -0.0008601600000000 ] - [ -0.0000698200000000, 0.0001654900000000, 0.0008208400000000 ] - [ 0.0002676700000000, -0.0003638300000000, 0.0009684100000000 ] - [ -0.0002894000000000, 0.0003316100000000, 0.0007418300000000 ] - [ 0.0008599200000000, -0.0010333600000000, 0.0023191300000000 ] - [ 0.0123253800000000, -0.0058245900000000, -0.0167464100000000 ] - [ 0.0002303900000000, -0.0003401300000000, -0.0007783000000000 ] - [ 0.0004615700000000, 0.0004337700000000, 0.0005143700000000 ] - [ 0.0001815300000000, 0.0005546100000000, -0.0001845700000000 ] - [ 0.0011213400000000, 0.0005619100000000, 0.0004482600000000 ] - [ 0.0001161000000000, -0.0006046500000000, 0.0006699500000000 ] - [ -0.0001491800000000, -0.0007971800000000, 0.0007713800000000 ] - [ 0.0000115000000000, 0.0001075100000000, 0.0005595900000000 ] - [ -0.0014337000000000, 0.0001733200000000, 0.0001537000000000 ] - [ 0.0001648600000000, 0.0000165900000000, 0.0004592600000000 ] - [ 0.0001042400000000, -0.0003313900000000, 0.0003621700000000 ] - [ 0.0001436000000000, -0.0002212400000000, 0.0007746900000000 ] - [ 0.0001005200000000, 0.0001326900000000, 0.0006380600000000 ] - [ -0.0003355800000000, 0.0005621600000000, 0.0018162500000000 ] - [ 0.0004007100000000, -0.0005924600000000, -0.0011475200000000 ] - [ -0.0019978800000000, -0.0025605300000000, 0.0007837300000000 ] - [ 0.0020500400000000, 0.0066429500000000, 0.1799781900000000 ] - [ -0.0006445500000000, -0.0000219700000000, 0.0000375300000000 ] - [ 0.0003799800000000, 0.0011060000000000, 0.0000391800000000 ] - [ -0.0003297100000000, -0.0004676000000000, -0.0000229700000000 ] - [ 0.0002056900000000, 0.0012896000000000, 0.0004723400000000 ] - [ 0.0040007300000000, -0.0024825200000000, 0.0004514000000000 ] - [ -0.0004555400000000, 0.0002259900000000, 0.0011624000000000 ] - [ -0.0005095700000000, -0.0000132800000000, -0.0014076000000000 ] - [ 0.0002617900000000, -0.0000159200000000, -0.0003832300000000 ] - [ 0.0004645800000000, -0.0011157200000000, -0.0010694300000000 ] - [ -0.0005065600000000, -0.0002735600000000, -0.0011058700000000 ] - [ -0.0005645200000000, -0.0004119400000000, 0.0006343600000000 ] - [ -0.0003233500000000, 0.0010114300000000, 0.0001064900000000 ] - [ 0.0047083200000000, -0.0031571600000000, 0.0001412300000000 ] - [ 0.0002818700000000, -0.0002134500000000, -0.0008946500000000 ] - [ -0.0010064900000000, -0.0017711400000000, -0.0013338200000000 ] - [ -0.0000711800000000, 0.0001700300000000, -0.0004179200000000 ] - [ 0.0007085800000000, -0.0006056400000000, -0.0011689000000000 ] - [ -0.0004905300000000, -0.0002489200000000, -0.0011234500000000 ] - [ 0.0001472800000000, 0.0001810800000000, -0.0020827500000000 ] - [ 0.0000990700000000, 0.0004413000000000, -0.0010215300000000 ] - [ 0.0000858700000000, -0.0000472200000000, -0.0010238900000000 ] - [ 0.0001999900000000, 0.0025178800000000, 0.0010647500000000 ] - [ 0.0002310300000000, 0.0003897200000000, -0.0124868700000000 ] - [ 0.0002747800000000, -0.0002328400000000, 0.0000042800000000 ] - [ -0.0003136400000000, -0.0001957200000000, 0.0000422800000000 ] - [ -0.0002176900000000, -0.0001069300000000, -0.0000107000000000 ] - [ 0.0010480500000000, 0.0130689100000000, -0.0418077300000000 ] - [ 0.0000906400000000, -0.0002461300000000, 0.0000511600000000 ] - [ 0.0002621600000000, -0.0001525500000000, -0.0004647800000000 ] - [ 0.0003367000000000, 0.0005016000000000, -0.0003829000000000 ] - [ 0.0000901400000000, 0.0002685400000000, -0.0005350100000000 ] - [ 0.0003337300000000, 0.0004969000000000, 0.0000980100000000 ] - [ -0.0015437700000000, -0.0000471200000000, -0.0035751500000000 ] - [ -0.0003605900000000, 0.0000611000000000, 0.0000696000000000 ] - [ -0.0005393900000000, 0.0002037600000000, -0.0018064300000000 ] - [ -0.0000925300000000, 0.0002469200000000, -0.0000895300000000 ] - [ 0.0009579300000000, -0.0032321100000000, -0.0015837400000000 ] - [ -0.0001515100000000, -0.0002302100000000, -0.0010410000000000 ] - [ 0.0002612700000000, -0.0003264200000000, -0.0005317200000000 ] - [ -0.0000306400000000, 0.0003054700000000, -0.0005214900000000 ] - [ -0.0017425200000000, 0.0010987100000000, -0.0006027600000000 ] - [ -0.0001177200000000, 0.0007721800000000, -0.0002891600000000 ] - [ -0.0000336100000000, -0.0003303600000000, 0.0002360700000000 ] - [ 0.0001207000000000, 0.0000589600000000, -0.0004241600000000 ] - [ -0.0002074900000000, 0.0003022200000000, 0.0000304200000000 ] - [ -0.0001884800000000, -0.0000854600000000, 0.0000073200000000 ] - [ 0.0002295600000000, -0.0000476600000000, 0.0002573000000000 ] - [ -0.0002591800000000, -0.0002918300000000, -0.0004964000000000 ] - [ -0.0001053400000000, 0.0002839100000000, -0.0002920100000000 ] - [ -0.0001441600000000, 0.0001255200000000, 0.0000128000000000 ] - [ -0.0000630700000000, 0.0001488000000000, -0.0001621700000000 ] - [ -0.0001170100000000, 0.0001234800000000, -0.0001129300000000 ] - [ -0.0002097700000000, -0.0003982400000000, -0.0001226600000000 ] - [ 0.0007079500000000, 0.0002584700000000, -0.0026557300000000 ] - [ -0.0049614500000000, -0.0098987800000000, -0.0159994300000000 ] - [ -0.0027371500000000, 0.0008447200000000, -0.0000099800000000 ] - [ 0.0001963800000000, 0.0005027500000000, -0.0000875700000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0073767800000000, 0.0020957400000000, -0.0000664700000000 ] - [ -0.0005019200000000, 0.0006842200000000, 0.0000044500000000 ] - [ 0.0039195200000000, -0.0031627000000000, 0.0034805800000000 ] - [ -0.0000286100000000, -0.0003748100000000, -0.0000874600000000 ] - [ -0.0017175400000000, -0.0007302100000000, -0.0012391100000000 ] - [ -0.0003650500000000, 0.0001638900000000, 0.0002842800000000 ] - [ -0.0000922400000000, 0.0001635700000000, 0.0003007600000000 ] - [ -0.0003223700000000, 0.0024987600000000, 0.0047829200000000 ] - [ -0.0001226700000000, -0.0008730400000000, -0.0005182000000000 ] - [ -0.0005057900000000, 0.0011258500000000, 0.0037735000000000 ] - [ 0.0000263100000000, -0.0000393200000000, 0.0000766900000000 ] - [ 0.0000385900000000, 0.0000405100000000, -0.0004493000000000 ] - [ 0.0000547200000000, 0.0003700400000000, -0.0001574100000000 ] - [ -0.0003245100000000, -0.0000289000000000, -0.0000184200000000 ] - [ -0.0000897000000000, -0.0000054900000000, -0.0000385700000000 ] - [ 0.0136220700000000, -0.0037626100000000, -0.0051618100000000 ] - [ -0.0008707800000000, 0.0003277900000000, 0.0000194100000000 ] - [ -0.0000423200000000, -0.0003256900000000, 0.0001518100000000 ] - [ -0.0002341100000000, -0.0000487500000000, 0.0002072000000000 ] - [ 0.0000667200000000, -0.0001533500000000, -0.0001849700000000 ] - [ 0.0000591800000000, 0.0000165400000000, -0.0002304700000000 ] - [ 0.0055577500000000, 0.0049432400000000, 0.0020920700000000 ] - [ -0.0003318700000000, 0.0010123500000000, -0.0004369600000000 ] - [ -0.0005697300000000, -0.0000949000000000, 0.0001794100000000 ] - [ -0.0001556900000000, 0.0001918100000000, -0.0001577100000000 ] - [ 0.0000310200000000, 0.0004025200000000, -0.0004490200000000 ] - [ 0.0003818000000000, 0.0001458400000000, 0.0001557300000000 ] - [ 0.0000610500000000, -0.0000494900000000, -0.0001999000000000 ] - [ 0.0000272400000000, -0.0001029500000000, -0.0001864500000000 ] - [ 0.0000702400000000, 0.0002525500000000, -0.0000726500000000 ] - [ 0.0003526000000000, 0.0006708900000000, 0.0002286200000000 ] - [ 0.0005527900000000, 0.0000846000000000, 0.0000894100000000 ] - [ -0.0012995400000000, -0.0033867400000000, 0.0018049900000000 ] - [ 0.0000772600000000, 0.0003267000000000, -0.0000066200000000 ] - [ 0.0003054900000000, 0.0000048500000000, 0.0001503800000000 ] - [ 0.0000396500000000, -0.0001958800000000, 0.0001802200000000 ] - [ 0.0003379400000000, 0.0001643400000000, -0.0000807000000000 ] - [ -0.0006420600000000, -0.0030784800000000, 0.0032701800000000 ] - [ -0.0008109500000000, 0.0014378900000000, -0.0001275300000000 ] - [ 0.0000700600000000, 0.0000491400000000, 0.0000246800000000 ] - [ 0.0344948600000000, 0.0148434800000000, -0.0000190700000000 ] - [ 0.0001244100000000, 0.0003912100000000, 0.0002902200000000 ] - [ 0.0166939900000000, 0.0030268400000000, 0.0112056100000000 ] - [ 0.0000372800000000, -0.0002595700000000, -0.0000480100000000 ] - [ 0.0044885000000000, -0.0014628100000000, -0.0008809700000000 ] - [ -0.0000121300000000, -0.0000976300000000, 0.0000149900000000 ] - [ 0.0001419200000000, -0.0000841400000000, 0.0002581600000000 ] - [ 0.0005034800000000, 0.0001703200000000, -0.0003017600000000 ] - [ 0.0001154900000000, -0.0001042100000000, 0.0002338100000000 ] - [ -0.0010243700000000, -0.0008148200000000, -0.0010371600000000 ] - [ 0.0017290900000000, 0.0002104800000000, -0.0002193200000000 ] - [ 0.0004796700000000, 0.0002770600000000, 0.0000585300000000 ] - [ -0.0000720400000000, 0.0001433200000000, 0.0002214200000000 ] - [ 0.0000811600000000, -0.0002711700000000, 0.0004192800000000 ] - [ 0.0004270500000000, 0.0004793800000000, 0.0003790200000000 ] - [ -0.0001326800000000, -0.0002033700000000, 0.0001843300000000 ] - [ -0.0003099800000000, -0.0005976900000000, -0.0004223400000000 ] - [ -0.0000242400000000, 0.0001649000000000, 0.0000137200000000 ] - [ -0.0000460900000000, -0.0000981100000000, 0.0000074900000000 ] - [ 0.0000264800000000, 0.0000402700000000, -0.0002738700000000 ] - [ -0.0993028100000000, -0.0254958600000000, -0.0153513900000000 ] - [ 0.0001538100000000, 0.0000235600000000, 0.0001123200000000 ] - [ 0.0000297300000000, 0.0000469000000000, -0.0001913800000000 ] - [ -0.0001096600000000, 0.0000722000000000, -0.0001650600000000 ] - [ 0.0032766300000000, 0.0011461200000000, -0.0027991800000000 ] - [ -0.0005130200000000, 0.0010466000000000, -0.0002175600000000 ] - [ 0.0001404300000000, 0.0002058100000000, 0.0003269500000000 ] - [ -0.0000730400000000, 0.0000220200000000, -0.0001532100000000 ] - [ 0.0001767700000000, 0.0001011800000000, -0.0000826100000000 ] - [ 0.0012352300000000, 0.0000082800000000, 0.0003551700000000 ] - [ 0.0001531300000000, -0.0002055900000000, -0.0012151200000000 ] - [ 0.0002906600000000, 0.0006138200000000, -0.0005768600000000 ] - [ -0.0001105000000000, -0.0002358300000000, 0.0007649300000000 ] - [ 0.0000845000000000, 0.0002488300000000, 0.0000933200000000 ] - [ -0.0001532000000000, 0.0001705400000000, 0.0000737400000000 ] - [ 0.0004773300000000, 0.0005133300000000, -0.0042223700000000 ] - [ 0.0003003600000000, -0.0005577500000000, -0.0000035300000000 ] - [ 0.0000583500000000, 0.0006988700000000, -0.0003317500000000 ] - [ -0.0000204500000000, 0.0001674500000000, 0.0007496000000000 ] - [ 0.0092871000000000, 0.0010332700000000, 0.0027167600000000 ] - [ 0.0001467500000000, 0.0008332900000000, -0.0008449100000000 ] - [ 0.0003373400000000, -0.0002677400000000, 0.0001618700000000 ] - [ 0.0000799900000000, 0.0001056500000000, -0.0000039700000000 ] - [ -0.0000402300000000, -0.0000025200000000, 0.0002088200000000 ] - [ -0.0001029400000000, -0.0001455000000000, 0.0000673200000000 ] - [ 0.0003679200000000, 0.0001398400000000, 0.0001062200000000 ] - [ -0.0001063200000000, -0.0001440800000000, 0.0000194400000000 ] - [ -0.0000474500000000, -0.0000000900000000, 0.0000460200000000 ] - [ -0.0001037500000000, 0.0000197200000000, -0.0000214700000000 ] - [ -0.0000012700000000, -0.0000792700000000, -0.0002773300000000 ] - [ 0.0002310900000000, 0.0004152000000000, 0.0000541400000000 ] - [ 0.0005104200000000, 0.0000780800000000, -0.0006898400000000 ] - [ 0.0000498400000000, 0.0000218800000000, -0.0000162200000000 ] - [ 0.0010331500000000, 0.0002355000000000, 0.0005404200000000 ] - [ 0.0001020400000000, -0.0001051000000000, 0.0000029900000000 ] - [ 0.0004388900000000, 0.0027573100000000, -0.0007079300000000 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0071741800000000, -0.0020310300000000, 0.0002711600000000 ] - [ 0.0004948900000000, -0.0005311000000000, 0.0002493100000000 ] - [ -0.0039475600000000, 0.0030272400000000, -0.0031547700000000 ] - [ -0.0000860100000000, 0.0001657600000000, 0.0001244600000000 ] - [ 0.0019161500000000, 0.0007206600000000, 0.0013238700000000 ] - [ 0.0002266600000000, 0.0000354000000000, -0.0002274300000000 ] - [ 0.0000354500000000, -0.0002153500000000, -0.0005234200000000 ] - [ 0.0003267700000000, -0.0024990700000000, -0.0049706700000000 ] - [ 0.0000823300000000, 0.0009556900000000, 0.0002952100000000 ] - [ 0.0005651700000000, -0.0011160200000000, -0.0040330300000000 ] - [ -0.0000575100000000, 0.0000397300000000, -0.0003634600000000 ] - [ -0.0000260300000000, -0.0000973300000000, 0.0001719400000000 ] - [ 0.0001352700000000, -0.0002875000000000, 0.0000332900000000 ] - [ 0.0001545700000000, 0.0002001300000000, -0.0001157300000000 ] - [ 0.0000572100000000, -0.0002151900000000, -0.0001015600000000 ] - [ -0.0142137800000000, 0.0039036800000000, 0.0056077300000000 ] - [ 0.0010488000000000, -0.0005098800000000, 0.0001069900000000 ] - [ 0.0000882600000000, 0.0005563700000000, -0.0000097600000000 ] - [ 0.0000641500000000, 0.0000098800000000, -0.0003190700000000 ] - [ 0.0000661500000000, 0.0000162800000000, 0.0000850100000000 ] - [ -0.0000105700000000, 0.0001472400000000, 0.0001190400000000 ] - [ -0.0052743800000000, -0.0048280500000000, -0.0019704800000000 ] - [ 0.0001876300000000, -0.0008856100000000, 0.0005412000000000 ] - [ 0.0005219000000000, -0.0000725700000000, -0.0000722700000000 ] - [ 0.0002703500000000, 0.0000160000000000, 0.0001227300000000 ] - [ -0.0002639300000000, -0.0003949500000000, 0.0004012200000000 ] - [ -0.0002449700000000, -0.0003470700000000, -0.0002088400000000 ] - [ -0.0002121200000000, 0.0001241600000000, -0.0000590100000000 ] - [ -0.0000244400000000, -0.0000505300000000, -0.0000672600000000 ] - [ 0.0000664200000000, -0.0001744800000000, -0.0001689900000000 ] - [ -0.0003910900000000, -0.0006989900000000, 0.0000513900000000 ] - [ -0.0005267100000000, -0.0000898300000000, 0.0001947500000000 ] - [ 0.0013075200000000, 0.0034186700000000, -0.0015165700000000 ] - [ -0.0000193400000000, -0.0002731800000000, 0.0002357700000000 ] - [ -0.0003709800000000, -0.0000077200000000, 0.0000714400000000 ] - [ -0.0000033300000000, 0.0001182300000000, 0.0000515500000000 ] - [ -0.0003224900000000, -0.0001523900000000, 0.0000914700000000 ] - [ 0.0006296600000000, 0.0030455800000000, -0.0034392100000000 ] - [ 0.0008569600000000, -0.0013683100000000, 0.0002903900000000 ] - [ -0.0001409300000000, -0.0000221300000000, 0.0001627400000000 ] - [ -0.0327999700000000, -0.0138140200000000, 0.0003656800000000 ] - [ -0.0001918800000000, -0.0004491100000000, -0.0003366800000000 ] - [ -0.0167310200000000, -0.0030553500000000, -0.0116495900000000 ] - [ -0.0000485400000000, 0.0003528200000000, 0.0000014100000000 ] - [ -0.0045803100000000, 0.0015269200000000, 0.0010902600000000 ] - [ 0.0000018900000000, 0.0000840900000000, -0.0001891300000000 ] - [ -0.0000797400000000, 0.0001257300000000, -0.0001269400000000 ] - [ -0.0005931200000000, -0.0001309600000000, 0.0004295800000000 ] - [ -0.0001180000000000, 0.0000063600000000, -0.0000965100000000 ] - [ 0.0009632900000000, 0.0007636200000000, 0.0008877300000000 ] - [ -0.0016488300000000, -0.0002484600000000, 0.0000960500000000 ] - [ -0.0004725600000000, -0.0001873100000000, -0.0002041900000000 ] - [ 0.0000743500000000, -0.0001278600000000, -0.0000271600000000 ] - [ -0.0000988100000000, 0.0002584700000000, -0.0004225800000000 ] - [ -0.0003701300000000, -0.0004200700000000, -0.0003402800000000 ] - [ 0.0000441600000000, 0.0002268400000000, -0.0001464300000000 ] - [ 0.0003137400000000, 0.0005077200000000, 0.0004678400000000 ] - [ -0.0000168100000000, -0.0002095100000000, -0.0002095400000000 ] - [ 0.0001176800000000, 0.0000732900000000, -0.0001961900000000 ] - [ -0.0000304500000000, 0.0000354600000000, 0.0000800900000000 ] - [ 0.0980782900000000, 0.0238402500000000, 0.0153807400000000 ] - [ -0.0000562900000000, 0.0000223400000000, 0.0000234700000000 ] - [ -0.0001238700000000, 0.0000153900000000, 0.0003269100000000 ] - [ 0.0001015100000000, 0.0000248300000000, 0.0000236200000000 ] - [ -0.0032673600000000, -0.0011734100000000, 0.0025932200000000 ] - [ 0.0006243600000000, -0.0010681800000000, 0.0000779700000000 ] - [ -0.0002462800000000, -0.0000667600000000, -0.0005187500000000 ] - [ 0.0000046000000000, -0.0001816800000000, -0.0000363100000000 ] - [ 0.0000027400000000, -0.0000801100000000, -0.0001092300000000 ] - [ -0.0011274200000000, -0.0001557700000000, -0.0001656900000000 ] - [ -0.0000763000000000, 0.0003635700000000, 0.0013982500000000 ] - [ -0.0004604700000000, -0.0006112500000000, 0.0007590400000000 ] - [ 0.0001036600000000, 0.0001407400000000, -0.0006354100000000 ] - [ -0.0000024400000000, -0.0002046300000000, 0.0000316600000000 ] - [ 0.0000654400000000, -0.0001183600000000, 0.0000582800000000 ] - [ -0.0004693800000000, -0.0003958800000000, 0.0041440500000000 ] - [ -0.0003806800000000, 0.0005141600000000, -0.0001234400000000 ] - [ 0.0000253500000000, -0.0007471600000000, 0.0001982000000000 ] - [ -0.0000919100000000, -0.0000135600000000, -0.0009543200000000 ] - [ -0.0095254600000000, -0.0012440400000000, -0.0029780400000000 ] - [ 0.0000263700000000, -0.0008130700000000, 0.0006486600000000 ] - [ -0.0002284000000000, 0.0001268900000000, 0.0000303800000000 ] - [ -0.0000082900000000, 0.0000532800000000, 0.0002036700000000 ] - [ -0.0001386400000000, -0.0000162300000000, -0.0000114400000000 ] - [ 0.0001126400000000, 0.0000507700000000, 0.0000748300000000 ] - [ -0.0002892200000000, -0.0000771200000000, 0.0000292100000000 ] - [ 0.0000140100000000, 0.0001888000000000, 0.0001205000000000 ] - [ 0.0000622000000000, 0.0001071600000000, -0.0001897700000000 ] - [ 0.0000120100000000, -0.0000626900000000, -0.0001158500000000 ] - [ 0.0000916900000000, 0.0000166400000000, 0.0001327400000000 ] - [ -0.0003289800000000, -0.0002674000000000, -0.0002338300000000 ] - [ -0.0005779400000000, -0.0002281000000000, 0.0005017300000000 ] - [ 0.0001261400000000, -0.0000159900000000, -0.0001742100000000 ] - [ -0.0009119000000000, -0.0003680800000000, -0.0003503000000000 ] - [ -0.0000386500000000, 0.0002706700000000, 0.0001883200000000 ] - [ -0.0006279800000000, -0.0027771400000000, 0.0008965500000000 ]- atom: 61 displacement: [ -0.0049999999964155, 0.0086602540399139, 0.0000000000000000 ] forces: - [ -0.0044163600000000, 0.0256685400000000, -0.0135368500000000 ] - [ 0.0004735000000000, -0.0006293800000000, 0.0003728500000000 ] - [ -0.0022373400000000, 0.0007350700000000, -0.0017666900000000 ] - [ -0.0000653200000000, -0.0001212400000000, -0.0000235600000000 ] - [ 0.0001089800000000, -0.0007474800000000, 0.0010348100000000 ] - [ -0.0001715400000000, 0.0000726100000000, 0.0001423700000000 ] - [ 0.0001579300000000, -0.0003345000000000, 0.0000335300000000 ] - [ 0.0004749200000000, 0.0010730100000000, 0.0021155800000000 ] - [ -0.0000178700000000, 0.0001977800000000, 0.0005311700000000 ] - [ 0.0012081700000000, -0.0021346100000000, -0.0004391000000000 ] - [ -0.0001270100000000, 0.0000983600000000, -0.0002984800000000 ] - [ 0.0000183200000000, -0.0000782900000000, -0.0000368600000000 ] - [ 0.0001090700000000, 0.0001696100000000, -0.0000806400000000 ] - [ 0.0000346900000000, 0.0001059400000000, -0.0000675100000000 ] - [ 0.0000071200000000, -0.0000712500000000, -0.0001586600000000 ] - [ -0.0093359600000000, 0.0081041000000000, 0.0054790500000000 ] - [ 0.0001854100000000, -0.0006350500000000, -0.0000928200000000 ] - [ 0.0001901800000000, 0.0005191700000000, -0.0001411600000000 ] - [ 0.0000084800000000, -0.0001601800000000, -0.0001018300000000 ] - [ 0.0000195100000000, -0.0000762900000000, -0.0000099000000000 ] - [ 0.0000113900000000, 0.0001279000000000, 0.0000348300000000 ] - [ 0.0015708800000000, -0.0021053000000000, 0.0003930900000000 ] - [ -0.0001646100000000, 0.0001392700000000, 0.0000993900000000 ] - [ -0.0005719800000000, -0.0002513600000000, 0.0014263600000000 ] - [ 0.0001323000000000, 0.0001876500000000, -0.0000764400000000 ] - [ -0.0001465400000000, 0.0000389800000000, 0.0000426200000000 ] - [ 0.0000152500000000, 0.0001103300000000, -0.0003052300000000 ] - [ -0.0000032200000000, -0.0000096800000000, -0.0001747800000000 ] - [ -0.0000104900000000, -0.0001118700000000, -0.0002011100000000 ] - [ 0.0000820100000000, -0.0001138000000000, -0.0003127800000000 ] - [ 0.0002016100000000, -0.0007563600000000, 0.0001574600000000 ] - [ -0.0002494800000000, -0.0000994400000000, -0.0000973500000000 ] - [ -0.0011537600000000, 0.0024077100000000, -0.0026109200000000 ] - [ 0.0001737000000000, -0.0002562000000000, 0.0000252200000000 ] - [ -0.0001947500000000, 0.0000963100000000, 0.0001048700000000 ] - [ -0.0001626800000000, -0.0000401900000000, 0.0001646200000000 ] - [ -0.0001631000000000, 0.0000086800000000, -0.0001307800000000 ] - [ 0.0000509700000000, 0.0025421600000000, -0.0032192200000000 ] - [ 0.0009901400000000, 0.0033717800000000, -0.0020207800000000 ] - [ -0.0000077200000000, -0.0001307200000000, -0.0002275400000000 ] - [ -0.0043001800000000, 0.0104729900000000, 0.0005645900000000 ] - [ -0.0000624100000000, -0.0001051000000000, 0.0000295900000000 ] - [ -0.0060585700000000, 0.0100663700000000, -0.0010487200000000 ] - [ 0.0001211200000000, 0.0002727100000000, -0.0001802200000000 ] - [ -0.0038275100000000, 0.0010885200000000, 0.0008654100000000 ] - [ 0.0000559400000000, -0.0002112800000000, 0.0001430100000000 ] - [ -0.0000491900000000, 0.0000969800000000, 0.0000031800000000 ] - [ -0.0001344600000000, 0.0002607000000000, 0.0002690700000000 ] - [ 0.0002257900000000, -0.0000447100000000, 0.0000996500000000 ] - [ -0.0008042200000000, 0.0026945100000000, 0.0032841600000000 ] - [ -0.0001435300000000, 0.0005836900000000, -0.0002807200000000 ] - [ -0.0003737600000000, -0.0000439800000000, -0.0002939700000000 ] - [ -0.0000742100000000, 0.0000634600000000, 0.0001733500000000 ] - [ 0.0002404100000000, 0.0003657200000000, 0.0006926700000000 ] - [ 0.0001487400000000, -0.0000091500000000, -0.0002552000000000 ] - [ -0.0001027000000000, 0.0000903800000000, 0.0000695900000000 ] - [ -0.0001485500000000, 0.0004665600000000, -0.0001024800000000 ] - [ 0.0000499300000000, -0.0001657900000000, -0.0003541400000000 ] - [ 0.0000155100000000, 0.0000524400000000, 0.0000147400000000 ] - [ 0.0000615700000000, 0.0000714700000000, -0.0000166700000000 ] - [ 0.0283147900000000, -0.0696961000000000, 0.0118012700000000 ] - [ 0.0001197600000000, 0.0001528200000000, -0.0000824000000000 ] - [ -0.0001917300000000, 0.0001760400000000, 0.0002614500000000 ] - [ 0.0000685000000000, 0.0001034400000000, -0.0000500100000000 ] - [ -0.0014789400000000, -0.0015134300000000, 0.0010792800000000 ] - [ 0.0020443300000000, 0.0018593500000000, 0.0020244200000000 ] - [ -0.0002250700000000, -0.0001730300000000, -0.0006470300000000 ] - [ -0.0000176300000000, -0.0002070300000000, -0.0000535500000000 ] - [ 0.0000520700000000, -0.0000824400000000, -0.0000635900000000 ] - [ -0.0005530900000000, -0.0000823300000000, -0.0001829900000000 ] - [ 0.0001715600000000, 0.0003508000000000, 0.0004003600000000 ] - [ -0.0009399500000000, 0.0000938600000000, -0.0002161800000000 ] - [ -0.0000355300000000, -0.0000717800000000, 0.0003395200000000 ] - [ -0.0000280700000000, -0.0000879400000000, -0.0000554200000000 ] - [ 0.0000483600000000, 0.0002725500000000, -0.0001119000000000 ] - [ 0.0001438600000000, 0.0009739100000000, -0.0003529000000000 ] - [ 0.0002262000000000, 0.0001534200000000, -0.0001100700000000 ] - [ -0.0002404100000000, -0.0002027300000000, -0.0001790900000000 ] - [ 0.0003890100000000, 0.0005023100000000, -0.0006476300000000 ] - [ -0.0019541300000000, -0.0011455000000000, -0.0006216000000000 ] - [ 0.0002632100000000, -0.0009065700000000, 0.0004738200000000 ] - [ 0.0000347500000000, 0.0002912100000000, 0.0005212600000000 ] - [ 0.0000179100000000, 0.0000821600000000, 0.0001450100000000 ] - [ -0.0001116400000000, -0.0000379100000000, 0.0000463800000000 ] - [ -0.0001014000000000, -0.0001143200000000, 0.0000936700000000 ] - [ 0.0000568100000000, -0.0000850200000000, -0.0000937200000000 ] - [ 0.0000830400000000, 0.0001987200000000, 0.0000764100000000 ] - [ -0.0000110000000000, -0.0000436100000000, -0.0001050500000000 ] - [ 0.0000796000000000, -0.0000040800000000, -0.0000278500000000 ] - [ -0.0000331000000000, 0.0000230000000000, 0.0001142200000000 ] - [ 0.0000263000000000, 0.0004500500000000, -0.0001803500000000 ] - [ 0.0000942200000000, -0.0002777700000000, -0.0000994800000000 ] - [ 0.0001703100000000, -0.0000250100000000, -0.0000165900000000 ] - [ -0.0007692500000000, -0.0000323400000000, 0.0002144900000000 ] - [ -0.0001137100000000, 0.0000978300000000, 0.0001398800000000 ] - [ 0.0025355200000000, 0.0060291900000000, -0.0035377700000000 ]- atom: 61 displacement: [ 0.0049999999964155, -0.0086602540399139, 0.0000000000000000 ] forces: - [ 0.0045078200000000, -0.0265704900000000, 0.0144284100000000 ] - [ -0.0004770700000000, 0.0007791800000000, -0.0001238000000000 ] - [ 0.0021173200000000, -0.0007913400000000, 0.0020085900000000 ] - [ -0.0000535100000000, -0.0000870600000000, 0.0000620200000000 ] - [ 0.0001114400000000, 0.0007454800000000, -0.0009755900000000 ] - [ 0.0000289000000000, 0.0001279200000000, -0.0000853800000000 ] - [ -0.0002165600000000, 0.0002797000000000, -0.0002696400000000 ] - [ -0.0003818400000000, -0.0011092400000000, -0.0023581200000000 ] - [ -0.0000227900000000, -0.0001132600000000, -0.0007550200000000 ] - [ -0.0011295500000000, 0.0021804700000000, 0.0002069900000000 ] - [ 0.0000987500000000, -0.0000991600000000, 0.0000126100000000 ] - [ -0.0000091900000000, 0.0000229200000000, -0.0002423700000000 ] - [ 0.0000800600000000, -0.0000868200000000, -0.0000404300000000 ] - [ -0.0002078500000000, 0.0000623700000000, -0.0000662600000000 ] - [ -0.0000342100000000, -0.0001490200000000, 0.0000220900000000 ] - [ 0.0086230900000000, -0.0079181800000000, -0.0048991300000000 ] - [ -0.0000070500000000, 0.0004744800000000, 0.0002279600000000 ] - [ -0.0001684600000000, -0.0003035700000000, 0.0002807000000000 ] - [ -0.0001760600000000, 0.0001261200000000, -0.0000058600000000 ] - [ 0.0001152800000000, -0.0000627000000000, -0.0000881000000000 ] - [ 0.0000374500000000, 0.0000401900000000, -0.0001414200000000 ] - [ -0.0014521200000000, 0.0021100400000000, -0.0003086100000000 ] - [ 0.0000258400000000, 0.0000128800000000, -0.0000044700000000 ] - [ 0.0005216600000000, 0.0001099400000000, -0.0013223800000000 ] - [ -0.0000122100000000, 0.0000135200000000, 0.0000489200000000 ] - [ -0.0000898400000000, -0.0000364000000000, -0.0000798800000000 ] - [ 0.0001330500000000, -0.0003134200000000, 0.0002567200000000 ] - [ -0.0001464400000000, 0.0000784400000000, -0.0000828500000000 ] - [ 0.0000158800000000, -0.0000370700000000, -0.0000541500000000 ] - [ 0.0000516000000000, 0.0001912500000000, 0.0000728200000000 ] - [ -0.0002378600000000, 0.0007338100000000, 0.0001191000000000 ] - [ 0.0002787200000000, 0.0001030500000000, 0.0003977000000000 ] - [ 0.0011433000000000, -0.0023636700000000, 0.0028709900000000 ] - [ -0.0001178600000000, 0.0003068800000000, 0.0002055200000000 ] - [ 0.0001251700000000, -0.0000987900000000, 0.0001139400000000 ] - [ 0.0001976900000000, -0.0000416000000000, 0.0000624000000000 ] - [ 0.0001779500000000, 0.0000006900000000, 0.0001382700000000 ] - [ -0.0000556900000000, -0.0025579500000000, 0.0030573400000000 ] - [ -0.0009698800000000, -0.0033472600000000, 0.0022295000000000 ] - [ -0.0000679100000000, 0.0001501600000000, 0.0004171200000000 ] - [ 0.0043823400000000, -0.0104881800000000, -0.0002426000000000 ] - [ 0.0000098000000000, 0.0000434700000000, -0.0000787400000000 ] - [ 0.0060243800000000, -0.0101090000000000, 0.0009635800000000 ] - [ -0.0001348200000000, -0.0001753700000000, 0.0001323800000000 ] - [ 0.0038421100000000, -0.0010789500000000, -0.0006772300000000 ] - [ -0.0000653500000000, 0.0001961700000000, -0.0003183700000000 ] - [ 0.0001144300000000, -0.0000533900000000, 0.0001310300000000 ] - [ 0.0000228000000000, -0.0002276000000000, -0.0001456800000000 ] - [ -0.0002301800000000, -0.0000550500000000, 0.0000376200000000 ] - [ 0.0007313200000000, -0.0027599900000000, -0.0034212000000000 ] - [ 0.0002079300000000, -0.0006302600000000, 0.0001598200000000 ] - [ 0.0003961800000000, 0.0001607400000000, 0.0001776600000000 ] - [ 0.0000803400000000, -0.0000514400000000, 0.0000193300000000 ] - [ -0.0002524700000000, -0.0003648000000000, -0.0007015600000000 ] - [ -0.0000948000000000, 0.0000746600000000, 0.0002830400000000 ] - [ 0.0000179300000000, -0.0000695600000000, -0.0000295500000000 ] - [ 0.0001570400000000, -0.0005605900000000, 0.0001651700000000 ] - [ -0.0000890400000000, 0.0001192600000000, 0.0001596300000000 ] - [ 0.0000556200000000, -0.0000757200000000, -0.0002048100000000 ] - [ -0.0000661800000000, 0.0000050800000000, -0.0001789400000000 ] - [ -0.0276477400000000, 0.0701356900000000, -0.0128946600000000 ] - [ -0.0000202800000000, -0.0001054800000000, 0.0002189900000000 ] - [ 0.0001025300000000, -0.0001157000000000, -0.0001212700000000 ] - [ -0.0000768500000000, -0.0000062900000000, -0.0000929200000000 ] - [ 0.0013915600000000, 0.0014567700000000, -0.0012177100000000 ] - [ -0.0019629000000000, -0.0019243700000000, -0.0021857500000000 ] - [ 0.0001211400000000, 0.0003170600000000, 0.0004668000000000 ] - [ -0.0000502100000000, 0.0000474400000000, -0.0001373100000000 ] - [ 0.0001250500000000, 0.0001042900000000, -0.0001268900000000 ] - [ 0.0006489200000000, -0.0000646700000000, 0.0003661400000000 ] - [ -0.0000947900000000, -0.0001864200000000, -0.0002068000000000 ] - [ 0.0007581900000000, -0.0000972000000000, 0.0004073400000000 ] - [ 0.0000273700000000, -0.0000219000000000, -0.0002185800000000 ] - [ 0.0001114300000000, 0.0001310500000000, 0.0001818400000000 ] - [ -0.0001322800000000, -0.0002193200000000, 0.0002435000000000 ] - [ -0.0001698200000000, -0.0009091100000000, 0.0002901300000000 ] - [ -0.0003139600000000, -0.0001953700000000, -0.0000168100000000 ] - [ 0.0003323200000000, 0.0001450300000000, 0.0000517700000000 ] - [ -0.0005030600000000, -0.0003612500000000, 0.0004512400000000 ] - [ 0.0018843800000000, 0.0009556300000000, 0.0004128900000000 ] - [ -0.0000992000000000, 0.0009395300000000, -0.0006772700000000 ] - [ 0.0000787400000000, -0.0004329000000000, -0.0003259000000000 ] - [ 0.0000548900000000, 0.0000781800000000, 0.0000537200000000 ] - [ -0.0000702500000000, 0.0000217000000000, 0.0001494200000000 ] - [ 0.0001176100000000, 0.0000249900000000, 0.0000416500000000 ] - [ 0.0000182000000000, 0.0001455900000000, 0.0002280700000000 ] - [ -0.0001759200000000, -0.0001554800000000, 0.0000608700000000 ] - [ 0.0000270300000000, 0.0001495100000000, -0.0000404800000000 ] - [ -0.0001713600000000, -0.0000401200000000, -0.0001112200000000 ] - [ 0.0001237500000000, -0.0000841800000000, -0.0002629200000000 ] - [ -0.0001247500000000, -0.0003069900000000, 0.0000023700000000 ] - [ -0.0001665600000000, 0.0001311200000000, -0.0000801500000000 ] - [ 0.0000093300000000, 0.0000346300000000, -0.0001729100000000 ] - [ 0.0008709200000000, -0.0001153700000000, -0.0000389300000000 ] - [ 0.0001814900000000, 0.0000594200000000, 0.0000477800000000 ] - [ -0.0026712800000000, -0.0059974300000000, 0.0036871600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0020044300000000, -0.0181552700000000, 0.0190555200000000 ] - [ -0.0000803400000000, 0.0001660500000000, 0.0002314300000000 ] - [ 0.0030494200000000, -0.0011570000000000, 0.0009097600000000 ] - [ -0.0005241600000000, 0.0002578000000000, 0.0002461600000000 ] - [ -0.0024148800000000, 0.0002410200000000, 0.0035477400000000 ] - [ -0.0000432100000000, 0.0002498400000000, 0.0004036300000000 ] - [ 0.0001390000000000, -0.0000370900000000, -0.0000973400000000 ] - [ 0.0004133300000000, 0.0044391800000000, 0.0048703300000000 ] - [ -0.0000388000000000, -0.0006758900000000, 0.0002222900000000 ] - [ 0.0044361300000000, 0.0024083900000000, 0.0058180700000000 ] - [ 0.0001897000000000, -0.0001037400000000, 0.0000337900000000 ] - [ -0.0001662400000000, -0.0000275500000000, 0.0000016200000000 ] - [ -0.0000037200000000, -0.0001461700000000, -0.0001154400000000 ] - [ -0.0000897100000000, -0.0000573700000000, -0.0004084700000000 ] - [ 0.0002574200000000, 0.0001079800000000, -0.0000870800000000 ] - [ -0.0068781900000000, 0.0047912000000000, 0.0126511800000000 ] - [ 0.0002246900000000, 0.0001186700000000, -0.0003856800000000 ] - [ 0.0002943900000000, -0.0002176400000000, 0.0000378100000000 ] - [ 0.0002147600000000, 0.0001350500000000, -0.0000224800000000 ] - [ 0.0003056300000000, -0.0001217200000000, 0.0000201800000000 ] - [ -0.0001156500000000, 0.0000001500000000, -0.0001964100000000 ] - [ 0.0004180200000000, 0.0000734200000000, -0.0020909100000000 ] - [ -0.0005915000000000, 0.0004950900000000, 0.0001064800000000 ] - [ -0.0001727700000000, -0.0001262100000000, 0.0001977500000000 ] - [ -0.0000068500000000, -0.0006286300000000, 0.0002141400000000 ] - [ -0.0003644200000000, -0.0002576700000000, -0.0000025100000000 ] - [ 0.0003907600000000, -0.0006786500000000, 0.0002732400000000 ] - [ -0.0002583400000000, 0.0000932700000000, -0.0001554600000000 ] - [ -0.0000684200000000, -0.0000459600000000, -0.0002764400000000 ] - [ -0.0001334500000000, 0.0001824100000000, -0.0000639300000000 ] - [ 0.0003985500000000, 0.0001763000000000, 0.0000019100000000 ] - [ 0.0000016500000000, 0.0001744400000000, 0.0010128000000000 ] - [ 0.0013041300000000, -0.0051653100000000, 0.0024280400000000 ] - [ 0.0002381500000000, 0.0000552500000000, 0.0000287800000000 ] - [ 0.0002374400000000, 0.0002958000000000, 0.0000398900000000 ] - [ -0.0001331000000000, 0.0000321100000000, -0.0001594000000000 ] - [ 0.0003052100000000, 0.0001263500000000, -0.0007895900000000 ] - [ 0.0002176000000000, -0.0022448700000000, 0.0004069200000000 ] - [ 0.0002402100000000, 0.0011199400000000, -0.0009142800000000 ] - [ -0.0002142900000000, 0.0000031500000000, 0.0001607000000000 ] - [ 0.0024677200000000, 0.0020230400000000, 0.0126128000000000 ] - [ 0.0004159900000000, 0.0000278700000000, -0.0001384000000000 ] - [ 0.0104827100000000, 0.0047099700000000, 0.0395469500000000 ] - [ -0.0003152100000000, 0.0002129800000000, -0.0000867800000000 ] - [ -0.0000347900000000, -0.0002166600000000, -0.0008613600000000 ] - [ 0.0000757300000000, -0.0004100400000000, 0.0005414500000000 ] - [ 0.0003143100000000, 0.0000697700000000, 0.0001334200000000 ] - [ -0.0007934500000000, -0.0002159700000000, 0.0006402700000000 ] - [ -0.0002742500000000, -0.0001972400000000, -0.0001190900000000 ] - [ -0.0013855100000000, 0.0021391400000000, 0.0014744300000000 ] - [ -0.0007445800000000, -0.0002343000000000, 0.0004067900000000 ] - [ -0.0000817600000000, 0.0000045200000000, 0.0009145600000000 ] - [ 0.0001936700000000, 0.0000146300000000, 0.0002806700000000 ] - [ 0.0004311400000000, 0.0003043400000000, 0.0003177000000000 ] - [ 0.0001452700000000, 0.0010162700000000, 0.0000191800000000 ] - [ -0.0000622700000000, -0.0000231600000000, 0.0001780900000000 ] - [ -0.0000303000000000, 0.0001837000000000, 0.0018887600000000 ] - [ -0.0000146100000000, 0.0000381300000000, 0.0001267900000000 ] - [ 0.0001401200000000, -0.0000492400000000, -0.0000046300000000 ] - [ -0.0001032200000000, -0.0000098400000000, -0.0001733200000000 ] - [ -0.0147434700000000, 0.0057213100000000, -0.1104995700000000 ] - [ 0.0001165100000000, -0.0002392200000000, 0.0001619000000000 ] - [ -0.0001963700000000, 0.0000665700000000, 0.0001663800000000 ] - [ -0.0000985400000000, 0.0000200200000000, -0.0001448600000000 ] - [ -0.0019999500000000, -0.0013371700000000, -0.0001283500000000 ] - [ 0.0011818000000000, 0.0023946300000000, -0.0001299000000000 ] - [ 0.0003272600000000, 0.0002545800000000, 0.0007594900000000 ] - [ -0.0000115900000000, -0.0003296400000000, -0.0002473000000000 ] - [ -0.0000145800000000, 0.0000048100000000, 0.0000225300000000 ] - [ 0.0002717700000000, 0.0000191200000000, 0.0004713300000000 ] - [ 0.0000368900000000, -0.0004115400000000, -0.0010820300000000 ] - [ 0.0002466200000000, -0.0000486000000000, -0.0000525100000000 ] - [ -0.0000068600000000, -0.0000190200000000, -0.0004816000000000 ] - [ 0.0000853700000000, -0.0000105700000000, 0.0000677300000000 ] - [ -0.0002039100000000, 0.0000762400000000, -0.0000544400000000 ] - [ -0.0042381100000000, -0.0027628200000000, 0.0050820100000000 ] - [ 0.0003391600000000, -0.0001072500000000, -0.0000753700000000 ] - [ -0.0000030200000000, -0.0000702700000000, -0.0000763300000000 ] - [ 0.0001180100000000, 0.0002335500000000, 0.0003845500000000 ] - [ 0.0030006600000000, 0.0005290300000000, 0.0005472300000000 ] - [ -0.0000903600000000, 0.0007763000000000, -0.0001766400000000 ] - [ 0.0005215900000000, 0.0003531400000000, 0.0009983200000000 ] - [ -0.0000482000000000, 0.0001459600000000, 0.0001567000000000 ] - [ -0.0003983300000000, 0.0000246500000000, -0.0001753900000000 ] - [ 0.0007038200000000, 0.0006793100000000, -0.0004802200000000 ] - [ 0.0002052000000000, 0.0001348500000000, -0.0000471400000000 ] - [ -0.0001647500000000, 0.0000539100000000, 0.0000755200000000 ] - [ 0.0001249900000000, 0.0000827300000000, -0.0000810300000000 ] - [ -0.0000301800000000, -0.0002483000000000, -0.0005111800000000 ] - [ 0.0000875200000000, -0.0001084500000000, -0.0005116100000000 ] - [ -0.0000557100000000, 0.0003329200000000, -0.0001724900000000 ] - [ 0.0010279600000000, -0.0000888600000000, 0.0003830400000000 ] - [ 0.0002498600000000, 0.0002548700000000, -0.0001749700000000 ] - [ 0.0002256500000000, 0.0000480900000000, 0.0008330700000000 ] - [ -0.0000134400000000, 0.0002594400000000, 0.0000948500000000 ] - [ -0.0003625900000000, -0.0019683900000000, 0.0002452600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0018234500000000, 0.0176510800000000, -0.0186737400000000 ] - [ 0.0000740200000000, -0.0000102700000000, 0.0000275800000000 ] - [ -0.0031807500000000, 0.0010949500000000, -0.0006830400000000 ] - [ 0.0004119900000000, -0.0004710600000000, -0.0002067300000000 ] - [ 0.0027627400000000, -0.0002537400000000, -0.0036260900000000 ] - [ -0.0000949400000000, -0.0000545500000000, -0.0003524300000000 ] - [ -0.0001966800000000, -0.0000164800000000, -0.0001300400000000 ] - [ -0.0003334600000000, -0.0044234400000000, -0.0050844200000000 ] - [ 0.0000038600000000, 0.0007595300000000, -0.0004490200000000 ] - [ -0.0044710800000000, -0.0024341800000000, -0.0062410200000000 ] - [ -0.0002238300000000, 0.0001081400000000, -0.0003203400000000 ] - [ 0.0001802100000000, -0.0000270100000000, -0.0002771800000000 ] - [ 0.0001914600000000, 0.0002314700000000, -0.0000155100000000 ] - [ -0.0000862100000000, 0.0002275400000000, 0.0002673200000000 ] - [ -0.0002894300000000, -0.0003299300000000, -0.0000598900000000 ] - [ 0.0064385200000000, -0.0047254200000000, -0.0123766100000000 ] - [ -0.0000483900000000, -0.0002924100000000, 0.0005232900000000 ] - [ -0.0002609100000000, 0.0004387300000000, 0.0001094900000000 ] - [ -0.0003837800000000, -0.0001670400000000, -0.0000928500000000 ] - [ -0.0001749000000000, -0.0000176800000000, -0.0001287000000000 ] - [ 0.0001651700000000, 0.0001635400000000, 0.0000793100000000 ] - [ -0.0002896000000000, -0.0000651800000000, 0.0022214600000000 ] - [ 0.0004574700000000, -0.0003537800000000, 0.0000010600000000 ] - [ 0.0001195300000000, -0.0000360000000000, -0.0000757200000000 ] - [ 0.0001248200000000, 0.0008458800000000, -0.0002458200000000 ] - [ 0.0001393200000000, 0.0002667600000000, -0.0000380500000000 ] - [ -0.0002576100000000, 0.0004719800000000, -0.0003278700000000 ] - [ 0.0001072200000000, -0.0000238400000000, -0.0001117200000000 ] - [ 0.0000707400000000, -0.0001061200000000, 0.0000171600000000 ] - [ 0.0002716800000000, -0.0001038000000000, -0.0001863900000000 ] - [ -0.0004404800000000, -0.0002015000000000, 0.0002772000000000 ] - [ 0.0000321000000000, -0.0001754100000000, -0.0007143900000000 ] - [ -0.0013504200000000, 0.0053860700000000, -0.0021996500000000 ] - [ -0.0001787400000000, -0.0000009100000000, 0.0001927800000000 ] - [ -0.0003063200000000, -0.0002932200000000, 0.0001673000000000 ] - [ 0.0001701000000000, -0.0001133300000000, 0.0003806400000000 ] - [ -0.0003087900000000, -0.0001200300000000, 0.0008094100000000 ] - [ -0.0002148200000000, 0.0021865100000000, -0.0005901000000000 ] - [ -0.0002000500000000, -0.0010884300000000, 0.0011155700000000 ] - [ 0.0001389400000000, 0.0000145200000000, 0.0000219600000000 ] - [ -0.0023714900000000, -0.0020313300000000, -0.0125362400000000 ] - [ -0.0004790100000000, -0.0000850100000000, 0.0000898500000000 ] - [ -0.0112911000000000, -0.0051878700000000, -0.0418174400000000 ] - [ 0.0003045700000000, -0.0001211600000000, 0.0000367200000000 ] - [ 0.0000414200000000, 0.0002259400000000, 0.0010288300000000 ] - [ -0.0000841200000000, 0.0003955900000000, -0.0007071700000000 ] - [ -0.0002424900000000, -0.0000256600000000, 0.0000075800000000 ] - [ 0.0007077600000000, 0.0002518200000000, -0.0004889800000000 ] - [ 0.0002738400000000, 0.0001020100000000, 0.0002629400000000 ] - [ 0.0012874700000000, -0.0021482600000000, -0.0015908500000000 ] - [ 0.0008289700000000, 0.0001978000000000, -0.0005362500000000 ] - [ 0.0000886000000000, 0.0000908600000000, -0.0010393800000000 ] - [ -0.0001851900000000, 0.0000055500000000, -0.0000733100000000 ] - [ -0.0004508700000000, -0.0003230600000000, -0.0003377300000000 ] - [ -0.0000997300000000, -0.0009809600000000, 0.0000188700000000 ] - [ -0.0000273600000000, 0.0000456200000000, -0.0001352000000000 ] - [ 0.0000416100000000, -0.0002740200000000, -0.0018417300000000 ] - [ -0.0000239600000000, -0.0000861200000000, -0.0003121000000000 ] - [ -0.0000679800000000, 0.0000255500000000, -0.0001774600000000 ] - [ 0.0000940300000000, 0.0000807200000000, -0.0000173500000000 ] - [ 0.0159992000000000, -0.0050372900000000, 0.1128263000000000 ] - [ -0.0000189300000000, 0.0002810500000000, -0.0000224400000000 ] - [ 0.0001050200000000, -0.0000046000000000, -0.0000180300000000 ] - [ 0.0000901000000000, 0.0000791700000000, 0.0000028500000000 ] - [ 0.0019149700000000, 0.0012639100000000, -0.0000171300000000 ] - [ -0.0011147200000000, -0.0025053500000000, -0.0000183300000000 ] - [ -0.0004367700000000, -0.0001093200000000, -0.0009360900000000 ] - [ -0.0000529000000000, 0.0001748000000000, 0.0000597700000000 ] - [ 0.0001948400000000, 0.0000169600000000, -0.0002150200000000 ] - [ -0.0001690200000000, -0.0001616200000000, -0.0002825700000000 ] - [ 0.0000514900000000, 0.0005589300000000, 0.0012815400000000 ] - [ -0.0004249800000000, 0.0000397600000000, 0.0002386200000000 ] - [ 0.0000006100000000, -0.0000747300000000, 0.0006152800000000 ] - [ 0.0000002300000000, 0.0000562700000000, 0.0000582200000000 ] - [ 0.0001174100000000, -0.0000206000000000, 0.0001810400000000 ] - [ 0.0041285500000000, 0.0028100900000000, -0.0051269600000000 ] - [ -0.0004218800000000, 0.0000655600000000, -0.0000517900000000 ] - [ 0.0000912800000000, 0.0000139000000000, -0.0000522300000000 ] - [ -0.0002344800000000, -0.0000891200000000, -0.0005868900000000 ] - [ -0.0031200300000000, -0.0006944300000000, -0.0007156100000000 ] - [ 0.0002657500000000, -0.0007710100000000, -0.0000220400000000 ] - [ -0.0004118400000000, -0.0005005900000000, -0.0008094200000000 ] - [ 0.0001222100000000, 0.0000147900000000, 0.0000444600000000 ] - [ 0.0002167400000000, -0.0000445400000000, 0.0003723100000000 ] - [ -0.0006962800000000, -0.0007740200000000, 0.0006168200000000 ] - [ -0.0001340700000000, -0.0000792300000000, 0.0001884000000000 ] - [ 0.0000730700000000, -0.0000123400000000, 0.0000654800000000 ] - [ -0.0001109900000000, 0.0000209700000000, -0.0000638400000000 ] - [ -0.0000636300000000, 0.0002060600000000, 0.0003745000000000 ] - [ 0.0000034500000000, 0.0000494300000000, 0.0003738400000000 ] - [ -0.0000377800000000, -0.0001820100000000, -0.0000086800000000 ] - [ -0.0010848600000000, -0.0000607100000000, -0.0005521200000000 ] - [ -0.0000724800000000, -0.0002447300000000, -0.0000168000000000 ] - [ -0.0001163700000000, -0.0001931500000000, -0.0006621200000000 ] - [ 0.0000814600000000, -0.0000997900000000, 0.0000931800000000 ] - [ 0.0001753500000000, 0.0019075500000000, -0.0000523600000000 ]- atom: 67 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001942600000000, 0.0000717500000000, 0.0001693400000000 ] - [ 0.0001432400000000, 0.0001723500000000, 0.0001060500000000 ] - [ -0.0000649000000000, -0.0000442900000000, 0.0000949800000000 ] - [ 0.0056891000000000, 0.0000465000000000, 0.0052027800000000 ] - [ -0.0003000600000000, 0.0036358400000000, 0.0035738800000000 ] - [ -0.0019036400000000, -0.0031066700000000, 0.0018903600000000 ] - [ -0.0001337100000000, -0.0001284500000000, -0.0002531000000000 ] - [ -0.0000013800000000, -0.0000276600000000, -0.0001658200000000 ] - [ -0.0001443000000000, 0.0000050400000000, -0.0000459900000000 ] - [ 0.0143874500000000, -0.0044353000000000, -0.0066047200000000 ] - [ -0.0002019000000000, -0.0004696600000000, 0.0000254800000000 ] - [ 0.0001314500000000, 0.0000006800000000, 0.0002686600000000 ] - [ -0.0000199300000000, 0.0002954300000000, 0.0003093700000000 ] - [ -0.0005188800000000, -0.0006877900000000, 0.0007732200000000 ] - [ -0.0000695400000000, -0.0003091200000000, -0.0002766900000000 ] - [ -0.0000560300000000, 0.0000692000000000, 0.0001359100000000 ] - [ 0.0000112300000000, -0.0001452400000000, 0.0000350900000000 ] - [ -0.0001180300000000, 0.0001385300000000, 0.0000862400000000 ] - [ 0.0070645700000000, 0.0000117500000000, 0.0017318700000000 ] - [ -0.0017263700000000, -0.0014579200000000, -0.0009718400000000 ] - [ 0.0004940800000000, -0.0000880900000000, -0.0003256800000000 ] - [ 0.0001972300000000, -0.0000269100000000, 0.0000012300000000 ] - [ -0.0000438000000000, -0.0002159200000000, 0.0001464400000000 ] - [ 0.0000584200000000, 0.0001023600000000, 0.0001206800000000 ] - [ -0.0000482700000000, 0.0001811700000000, 0.0006522600000000 ] - [ 0.0002497400000000, -0.0000391900000000, -0.0000093700000000 ] - [ 0.0008062400000000, -0.0008900600000000, -0.0003643700000000 ] - [ -0.0005203400000000, 0.0028536800000000, 0.0021329200000000 ] - [ 0.0005613400000000, -0.0002188900000000, -0.0000364300000000 ] - [ 0.0004269700000000, -0.0008574400000000, 0.0001899000000000 ] - [ -0.0002620800000000, -0.0003319400000000, 0.0003708000000000 ] - [ -0.0007832600000000, 0.0000428600000000, 0.0004695700000000 ] - [ -0.0002547700000000, 0.0001146700000000, 0.0003242600000000 ] - [ 0.0001071400000000, 0.0000176600000000, -0.0002127700000000 ] - [ -0.0005322100000000, 0.0001473500000000, 0.0003117700000000 ] - [ -0.0005738800000000, -0.0004680500000000, 0.0020303500000000 ] - [ 0.0414644400000000, -0.0041333600000000, 0.0168892400000000 ] - [ 0.0001177500000000, -0.0001340400000000, -0.0001074800000000 ] - [ 0.0002708700000000, 0.0001409400000000, -0.0000477800000000 ] - [ 0.0001332500000000, -0.0003868600000000, 0.0006381500000000 ] - [ -0.0000057300000000, 0.0000168600000000, 0.0003121400000000 ] - [ 0.0013909400000000, -0.0004489300000000, -0.0000631500000000 ] - [ -0.0008836300000000, -0.0007375800000000, -0.0007954200000000 ] - [ 0.0004755200000000, 0.0007839200000000, -0.0002392600000000 ] - [ 0.0001777400000000, 0.0000356200000000, 0.0001079900000000 ] - [ 0.0005195300000000, 0.0001558300000000, -0.0001054400000000 ] - [ -0.0001805600000000, 0.0000734200000000, 0.0001384200000000 ] - [ -0.0012037000000000, -0.0006023900000000, 0.0006241300000000 ] - [ 0.0001797600000000, 0.0001465500000000, 0.0002610500000000 ] - [ -0.0002595000000000, -0.0000117100000000, 0.0000208900000000 ] - [ 0.0000891700000000, 0.0001010700000000, 0.0001410900000000 ] - [ 0.0000256900000000, 0.0001455500000000, -0.0000083900000000 ] - [ -0.0002842400000000, -0.0002077900000000, -0.0006397400000000 ] - [ -0.0001938300000000, -0.0000881400000000, -0.0003120900000000 ] - [ 0.0006749300000000, -0.0002509500000000, -0.0000033200000000 ] - [ 0.0006556900000000, 0.0002594300000000, 0.0005756200000000 ] - [ 0.0043234900000000, -0.0001888700000000, -0.0018303800000000 ] - [ 0.0151110100000000, 0.0090631500000000, 0.0047642000000000 ] - [ 0.0000176800000000, 0.0001539100000000, 0.0004922900000000 ] - [ -0.0000757800000000, 0.0039903300000000, -0.0021635700000000 ] - [ 0.0001867100000000, -0.0001386600000000, 0.0004575300000000 ] - [ 0.0000702600000000, -0.0001060600000000, 0.0001266200000000 ] - [ -0.0001631000000000, -0.0000238100000000, -0.0001576900000000 ] - [ 0.0011802000000000, 0.0000353300000000, 0.0001534200000000 ] - [ 0.0003411100000000, -0.0006404000000000, -0.0001965700000000 ] - [ 0.0002137800000000, 0.0002347100000000, -0.0004880500000000 ] - [ -0.1065508400000000, -0.0045360300000000, -0.0293590500000000 ] - [ 0.0036492000000000, -0.0032883500000000, -0.0003195600000000 ] - [ 0.0039751100000000, 0.0030978200000000, 0.0000509900000000 ] - [ -0.0000653700000000, -0.0000461000000000, 0.0000954700000000 ] - [ 0.0002858100000000, 0.0000402600000000, 0.0000873800000000 ] - [ 0.0000451300000000, 0.0000974900000000, -0.0000711700000000 ] - [ 0.0002781200000000, 0.0001974000000000, 0.0000555200000000 ] - [ 0.0000531200000000, 0.0000329800000000, -0.0002317200000000 ] - [ -0.0002848200000000, 0.0003289200000000, -0.0004699600000000 ] - [ 0.0002865100000000, 0.0001863400000000, 0.0004035900000000 ] - [ -0.0000488000000000, -0.0000606700000000, 0.0000607100000000 ] - [ 0.0000547000000000, -0.0000335300000000, 0.0000343000000000 ] - [ -0.0001688900000000, 0.0008473800000000, 0.0000040100000000 ] - [ 0.0002313900000000, 0.0003014500000000, -0.0005266600000000 ] - [ -0.0001879500000000, 0.0001750200000000, -0.0002252900000000 ] - [ 0.0014830100000000, -0.0045372100000000, -0.0008886900000000 ] - [ 0.0004955400000000, 0.0000476300000000, 0.0002691600000000 ] - [ 0.0000259600000000, 0.0002198500000000, 0.0000387600000000 ] - [ 0.0000353400000000, 0.0004823200000000, 0.0002466600000000 ] - [ 0.0000702800000000, -0.0008131400000000, -0.0005117500000000 ] - [ 0.0000188400000000, 0.0042941700000000, -0.0009395400000000 ] - [ 0.0009859800000000, -0.0003341600000000, 0.0001014000000000 ] - [ 0.0090488600000000, 0.0021790500000000, 0.0017104900000000 ] - [ 0.0001349200000000, 0.0001447100000000, 0.0001079100000000 ] - [ -0.0001631000000000, 0.0000237300000000, -0.0001987700000000 ] - [ -0.0000920900000000, -0.0001161300000000, -0.0000372600000000 ] - [ -0.0001210500000000, -0.0000991000000000, -0.0002141200000000 ] - [ 0.0000860400000000, -0.0000888300000000, 0.0000750400000000 ] - [ -0.0000325600000000, 0.0001449300000000, 0.0001347800000000 ] - [ -0.0001430000000000, -0.0000835000000000, 0.0000862900000000 ]- atom: 67 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000402300000000, -0.0001441700000000, 0.0000938400000000 ] - [ -0.0001488100000000, -0.0000203800000000, 0.0001491000000000 ] - [ -0.0000699400000000, -0.0000352700000000, 0.0001491000000000 ] - [ -0.0056943100000000, -0.0002770100000000, -0.0050936800000000 ] - [ 0.0004737000000000, -0.0036086000000000, -0.0035206700000000 ] - [ 0.0017255000000000, 0.0032766000000000, -0.0018264200000000 ] - [ 0.0000785500000000, 0.0000757200000000, 0.0000250300000000 ] - [ 0.0000660800000000, 0.0000297800000000, -0.0000551900000000 ] - [ 0.0001069400000000, 0.0000778700000000, -0.0001803100000000 ] - [ -0.0147441000000000, 0.0046810800000000, 0.0066554900000000 ] - [ 0.0001752500000000, 0.0004628900000000, -0.0003116400000000 ] - [ -0.0001048700000000, -0.0000502500000000, -0.0005411100000000 ] - [ 0.0002102200000000, -0.0002051500000000, -0.0004342200000000 ] - [ 0.0003340800000000, 0.0008646200000000, -0.0009138200000000 ] - [ 0.0000376000000000, 0.0000897500000000, 0.0001396000000000 ] - [ -0.0001318300000000, -0.0001516800000000, -0.0000136900000000 ] - [ 0.0001627000000000, -0.0000250100000000, 0.0000950800000000 ] - [ 0.0001472300000000, 0.0000833800000000, 0.0000534400000000 ] - [ -0.0071939100000000, -0.0001424700000000, -0.0017327400000000 ] - [ 0.0018315900000000, 0.0013619000000000, 0.0008737800000000 ] - [ -0.0004351800000000, 0.0002465500000000, 0.0002100100000000 ] - [ -0.0000233200000000, 0.0000642800000000, 0.0001107000000000 ] - [ -0.0000926300000000, 0.0003528100000000, -0.0000464100000000 ] - [ -0.0001087800000000, -0.0002661800000000, -0.0000144500000000 ] - [ 0.0001608800000000, 0.0000316100000000, -0.0006903800000000 ] - [ -0.0004812200000000, 0.0000482700000000, -0.0000335800000000 ] - [ -0.0006797400000000, 0.0006931100000000, 0.0003140900000000 ] - [ 0.0003922600000000, -0.0027640600000000, -0.0023985200000000 ] - [ -0.0005597300000000, 0.0000693500000000, -0.0002226700000000 ] - [ -0.0002919300000000, 0.0009332800000000, -0.0004338500000000 ] - [ 0.0002251200000000, 0.0003122000000000, -0.0000942500000000 ] - [ 0.0008205900000000, -0.0000473300000000, -0.0001947500000000 ] - [ 0.0002382800000000, -0.0000568900000000, -0.0000455900000000 ] - [ -0.0000514500000000, 0.0000350700000000, 0.0004424600000000 ] - [ 0.0004690200000000, -0.0001466300000000, -0.0000943200000000 ] - [ 0.0006352100000000, 0.0003640200000000, -0.0017840700000000 ] - [ -0.0395546600000000, 0.0039295600000000, -0.0156541000000000 ] - [ -0.0001247000000000, 0.0001164200000000, -0.0000942500000000 ] - [ -0.0002284000000000, -0.0000947300000000, 0.0002398000000000 ] - [ -0.0002036200000000, 0.0004082700000000, -0.0004495800000000 ] - [ 0.0000074400000000, -0.0000917900000000, -0.0001140000000000 ] - [ -0.0014521700000000, 0.0003971900000000, 0.0000208300000000 ] - [ 0.0009719900000000, 0.0007026800000000, 0.0007514900000000 ] - [ -0.0004870800000000, -0.0006765900000000, 0.0001918700000000 ] - [ -0.0001683700000000, -0.0000243400000000, 0.0000699400000000 ] - [ -0.0005208500000000, -0.0001717300000000, -0.0000769900000000 ] - [ 0.0002368100000000, -0.0000285400000000, -0.0000042700000000 ] - [ 0.0011295100000000, 0.0006105800000000, -0.0004747700000000 ] - [ -0.0001767800000000, -0.0002451800000000, -0.0001241400000000 ] - [ 0.0001971100000000, -0.0000340600000000, -0.0001577000000000 ] - [ -0.0000061400000000, -0.0001406200000000, -0.0002773100000000 ] - [ -0.0000222100000000, -0.0000491000000000, -0.0001283700000000 ] - [ 0.0002811200000000, 0.0002228900000000, 0.0008446100000000 ] - [ 0.0001850000000000, 0.0000792600000000, 0.0003034500000000 ] - [ -0.0006286000000000, 0.0003056700000000, 0.0000418600000000 ] - [ -0.0007433800000000, -0.0002346500000000, -0.0005364700000000 ] - [ -0.0044106800000000, 0.0001094600000000, 0.0019398400000000 ] - [ -0.0152760900000000, -0.0094643400000000, -0.0050807400000000 ] - [ 0.0000419000000000, -0.0001799000000000, -0.0006838000000000 ] - [ 0.0000608500000000, -0.0038787100000000, 0.0019647500000000 ] - [ -0.0002001400000000, 0.0000388300000000, -0.0003067800000000 ] - [ 0.0000242700000000, 0.0001490500000000, 0.0000114700000000 ] - [ 0.0000734300000000, 0.0000881900000000, 0.0003002400000000 ] - [ -0.0011826600000000, 0.0000593900000000, -0.0002880000000000 ] - [ -0.0004116300000000, 0.0005839800000000, 0.0000627300000000 ] - [ -0.0001183400000000, -0.0002758500000000, 0.0003452500000000 ] - [ 0.1050400800000000, 0.0050652600000000, 0.0274875500000000 ] - [ -0.0036330100000000, 0.0030488300000000, 0.0001355600000000 ] - [ -0.0036994300000000, -0.0030130300000000, -0.0002422600000000 ] - [ 0.0001622500000000, -0.0000972800000000, 0.0000882200000000 ] - [ -0.0002083100000000, 0.0001097200000000, 0.0001006400000000 ] - [ -0.0002245700000000, -0.0001017000000000, 0.0002600200000000 ] - [ -0.0002819600000000, -0.0003008600000000, 0.0000734400000000 ] - [ 0.0000293100000000, 0.0000130500000000, 0.0003625600000000 ] - [ 0.0001998900000000, -0.0002734700000000, 0.0006106600000000 ] - [ -0.0002792600000000, -0.0000889700000000, -0.0005293500000000 ] - [ -0.0000368600000000, 0.0000157700000000, -0.0001866800000000 ] - [ 0.0000320900000000, -0.0000201600000000, -0.0001642700000000 ] - [ 0.0000616700000000, -0.0007053800000000, -0.0001955400000000 ] - [ -0.0003024900000000, -0.0004574900000000, 0.0003275600000000 ] - [ 0.0003666000000000, -0.0001611300000000, 0.0000295500000000 ] - [ -0.0013873300000000, 0.0044498300000000, 0.0011216300000000 ] - [ -0.0004230900000000, 0.0001115600000000, -0.0000666400000000 ] - [ -0.0002028500000000, -0.0002423000000000, 0.0001626100000000 ] - [ -0.0000355800000000, -0.0005887900000000, -0.0001055800000000 ] - [ 0.0000031500000000, 0.0008639200000000, 0.0006500300000000 ] - [ -0.0000809900000000, -0.0042326700000000, 0.0010614200000000 ] - [ -0.0009587500000000, 0.0004362400000000, -0.0002406200000000 ] - [ -0.0092969000000000, -0.0022630600000000, -0.0019165900000000 ] - [ -0.0000459700000000, -0.0002083100000000, -0.0002503700000000 ] - [ 0.0000668800000000, 0.0001215900000000, 0.0000165900000000 ] - [ 0.0000187400000000, -0.0000370600000000, -0.0001534000000000 ] - [ 0.0002969300000000, 0.0001104900000000, 0.0000183400000000 ] - [ 0.0000241000000000, -0.0000548800000000, 0.0001101000000000 ] - [ 0.0000996400000000, 0.0000139000000000, 0.0000569400000000 ] - [ -0.0000357600000000, 0.0000620400000000, 0.0001056100000000 ]- atom: 67 displacement: [ -0.0049999999964155, 0.0086602540399139, 0.0000000000000000 ] forces: - [ 0.0002404000000000, -0.0000652200000000, 0.0000725400000000 ] - [ -0.0001693200000000, -0.0000648800000000, 0.0001887600000000 ] - [ -0.0002089600000000, -0.0000193400000000, 0.0001536400000000 ] - [ -0.0037795000000000, -0.0022238100000000, -0.0030140900000000 ] - [ 0.0004263400000000, -0.0003438100000000, 0.0014827100000000 ] - [ 0.0003153700000000, 0.0018993800000000, -0.0035160800000000 ] - [ 0.0001921800000000, 0.0003494900000000, -0.0001932100000000 ] - [ -0.0000165200000000, -0.0001297400000000, -0.0001416700000000 ] - [ 0.0000688300000000, 0.0001718200000000, -0.0001893100000000 ] - [ -0.0117859600000000, 0.0107615800000000, 0.0084644700000000 ] - [ -0.0001243300000000, 0.0002773400000000, -0.0003793600000000 ] - [ 0.0001502400000000, 0.0004330500000000, -0.0006683700000000 ] - [ 0.0002791800000000, -0.0003208400000000, 0.0001166300000000 ] - [ -0.0001718700000000, 0.0006195500000000, -0.0002534000000000 ] - [ -0.0000793900000000, -0.0000520600000000, 0.0002188100000000 ] - [ -0.0000639700000000, -0.0000330700000000, -0.0000268200000000 ] - [ 0.0002915100000000, 0.0000003200000000, 0.0000675200000000 ] - [ 0.0001324600000000, 0.0001264000000000, 0.0000895800000000 ] - [ -0.0027692500000000, 0.0268285000000000, -0.0177335800000000 ] - [ -0.0005306700000000, 0.0025302600000000, 0.0014466900000000 ] - [ -0.0000852900000000, 0.0000348800000000, -0.0001262900000000 ] - [ -0.0001745500000000, -0.0000500100000000, 0.0000848800000000 ] - [ -0.0001139900000000, 0.0001385300000000, -0.0001115000000000 ] - [ -0.0001128200000000, -0.0002390700000000, -0.0000699900000000 ] - [ 0.0002043200000000, -0.0002065200000000, -0.0001809300000000 ] - [ -0.0000455800000000, -0.0000920400000000, 0.0002100000000000 ] - [ 0.0005583100000000, -0.0006871500000000, -0.0001724900000000 ] - [ 0.0038597000000000, 0.0019704100000000, 0.0025165000000000 ] - [ -0.0001214900000000, 0.0007959600000000, 0.0001649800000000 ] - [ -0.0004688500000000, 0.0002202000000000, -0.0002396800000000 ] - [ 0.0002056200000000, 0.0004246100000000, -0.0003735800000000 ] - [ 0.0004897300000000, -0.0002054600000000, 0.0002821300000000 ] - [ -0.0000328900000000, -0.0001303100000000, -0.0001093500000000 ] - [ -0.0003876400000000, 0.0000584500000000, 0.0006191100000000 ] - [ 0.0001279000000000, -0.0000738700000000, 0.0000644000000000 ] - [ 0.0003735700000000, -0.0009902800000000, 0.0005661400000000 ] - [ -0.0222460900000000, 0.0143013500000000, -0.0094078500000000 ] - [ -0.0000463900000000, -0.0000347200000000, -0.0002046000000000 ] - [ -0.0002614800000000, 0.0000193000000000, 0.0004398400000000 ] - [ -0.0000952000000000, 0.0002674800000000, -0.0001515200000000 ] - [ 0.0001912200000000, 0.0001752100000000, 0.0001871600000000 ] - [ -0.0016356200000000, 0.0005752600000000, -0.0002922100000000 ] - [ -0.0004601000000000, 0.0003867600000000, 0.0014780400000000 ] - [ -0.0002001300000000, -0.0001295500000000, 0.0004886400000000 ] - [ -0.0001062300000000, -0.0001358700000000, 0.0000785100000000 ] - [ -0.0004372400000000, 0.0006238100000000, 0.0002668400000000 ] - [ -0.0000800400000000, 0.0000757400000000, -0.0000162500000000 ] - [ 0.0009942000000000, -0.0004180800000000, -0.0005880800000000 ] - [ 0.0000561900000000, -0.0005481400000000, -0.0002955200000000 ] - [ 0.0001750700000000, -0.0000090300000000, 0.0001106100000000 ] - [ 0.0000100400000000, 0.0000418000000000, 0.0000464800000000 ] - [ 0.0000684400000000, -0.0000465600000000, -0.0000467500000000 ] - [ 0.0001171300000000, 0.0015381500000000, 0.0009880800000000 ] - [ -0.0002238400000000, 0.0001804500000000, 0.0002956000000000 ] - [ -0.0006435100000000, 0.0007028500000000, -0.0001718700000000 ] - [ -0.0000226700000000, -0.0004339300000000, 0.0002259600000000 ] - [ -0.0014726100000000, -0.0010075600000000, 0.0001852500000000 ] - [ -0.0008927100000000, 0.0207820400000000, 0.0056480700000000 ] - [ 0.0003735900000000, -0.0000822000000000, -0.0003827400000000 ] - [ 0.0009160500000000, 0.0006587400000000, -0.0008224800000000 ] - [ 0.0000165500000000, -0.0001840400000000, 0.0000406700000000 ] - [ -0.0000030700000000, 0.0000925300000000, -0.0000359600000000 ] - [ 0.0000578800000000, 0.0000543700000000, 0.0002806900000000 ] - [ -0.0005300400000000, 0.0000866800000000, -0.0001064500000000 ] - [ 0.0004360900000000, 0.0006818200000000, 0.0002693600000000 ] - [ -0.0002538300000000, -0.0000637200000000, 0.0003527400000000 ] - [ 0.0486071400000000, -0.0932278500000000, 0.0166878800000000 ] - [ -0.0042776200000000, 0.0018380900000000, -0.0007632100000000 ] - [ 0.0005419200000000, -0.0013127400000000, 0.0000242400000000 ] - [ 0.0001267600000000, -0.0002120400000000, 0.0001148800000000 ] - [ 0.0000273300000000, 0.0002269000000000, -0.0000650500000000 ] - [ -0.0002136500000000, 0.0001777500000000, 0.0001347200000000 ] - [ 0.0001546800000000, 0.0003799200000000, 0.0002967900000000 ] - [ 0.0000001400000000, -0.0000466900000000, 0.0002259500000000 ] - [ 0.0000696300000000, 0.0004287300000000, -0.0004537700000000 ] - [ -0.0003122200000000, 0.0002394200000000, 0.0000649100000000 ] - [ -0.0000706800000000, 0.0000168900000000, -0.0003662800000000 ] - [ 0.0000511700000000, 0.0000195100000000, -0.0000789500000000 ] - [ -0.0000379000000000, -0.0009255700000000, -0.0002815700000000 ] - [ 0.0000576900000000, -0.0002667900000000, 0.0000586000000000 ] - [ 0.0002778500000000, -0.0001736400000000, -0.0000264200000000 ] - [ -0.0046289900000000, 0.0082532300000000, -0.0008083300000000 ] - [ -0.0000326200000000, 0.0001718900000000, 0.0000301200000000 ] - [ -0.0001334300000000, 0.0002518000000000, 0.0000009100000000 ] - [ 0.0000569300000000, 0.0001578700000000, 0.0001182100000000 ] - [ -0.0002025800000000, -0.0000359600000000, -0.0001100700000000 ] - [ 0.0017985200000000, 0.0054669900000000, -0.0019642200000000 ] - [ -0.0002133100000000, 0.0004411400000000, -0.0000503900000000 ] - [ -0.0031790700000000, -0.0012129100000000, -0.0003422800000000 ] - [ 0.0001003300000000, -0.0002134700000000, -0.0002039600000000 ] - [ 0.0006804700000000, -0.0005160700000000, 0.0004229500000000 ] - [ 0.0000497800000000, -0.0003464000000000, -0.0004985700000000 ] - [ 0.0002027700000000, 0.0004731700000000, -0.0005496500000000 ] - [ 0.0000248400000000, 0.0000904800000000, 0.0000138800000000 ] - [ 0.0000246800000000, 0.0000118200000000, 0.0000851500000000 ] - [ -0.0000250200000000, -0.0000196200000000, 0.0001134700000000 ]- atom: 67 displacement: [ 0.0049999999964155, -0.0086602540399139, 0.0000000000000000 ] forces: - [ -0.0000932300000000, -0.0000024500000000, 0.0001894700000000 ] - [ 0.0001630200000000, 0.0002225300000000, 0.0000690200000000 ] - [ 0.0000692400000000, -0.0000594500000000, 0.0000885800000000 ] - [ 0.0036839800000000, 0.0020487900000000, 0.0030693600000000 ] - [ -0.0002156800000000, 0.0003275700000000, -0.0014836500000000 ] - [ -0.0004599500000000, -0.0017292300000000, 0.0036449700000000 ] - [ -0.0002456000000000, -0.0004005000000000, -0.0000314800000000 ] - [ 0.0000774600000000, 0.0001299200000000, -0.0000801900000000 ] - [ -0.0001081600000000, -0.0000894000000000, -0.0000398700000000 ] - [ 0.0114625100000000, -0.0105718200000000, -0.0084145900000000 ] - [ 0.0000982400000000, -0.0002949800000000, 0.0000928900000000 ] - [ -0.0001362700000000, -0.0004888800000000, 0.0003864000000000 ] - [ -0.0000865100000000, 0.0003956500000000, -0.0002394300000000 ] - [ -0.0000072400000000, -0.0004538400000000, 0.0001227600000000 ] - [ 0.0000519000000000, -0.0001796200000000, -0.0003526700000000 ] - [ -0.0001229700000000, -0.0000551200000000, 0.0001522500000000 ] - [ -0.0001206500000000, -0.0001746100000000, 0.0000621700000000 ] - [ -0.0000991100000000, 0.0000944400000000, 0.0000525300000000 ] - [ 0.0027128000000000, -0.0263555400000000, 0.0170768000000000 ] - [ 0.0007030000000000, -0.0027399600000000, -0.0015778200000000 ] - [ 0.0001362200000000, 0.0001354200000000, 0.0000177800000000 ] - [ 0.0003461500000000, 0.0000825600000000, 0.0000244800000000 ] - [ -0.0000180600000000, 0.0000049900000000, 0.0002154500000000 ] - [ 0.0000654600000000, 0.0000720000000000, 0.0001805000000000 ] - [ -0.0000863000000000, 0.0004088700000000, 0.0001425100000000 ] - [ -0.0001886800000000, 0.0000935900000000, -0.0002545600000000 ] - [ -0.0004261100000000, 0.0005000400000000, 0.0001245800000000 ] - [ -0.0040457100000000, -0.0018982600000000, -0.0028034900000000 ] - [ 0.0001384800000000, -0.0009329500000000, -0.0004132000000000 ] - [ 0.0005968800000000, -0.0001484900000000, -0.0000040400000000 ] - [ -0.0002465300000000, -0.0004482600000000, 0.0006494900000000 ] - [ -0.0004530700000000, 0.0002084900000000, 0.0000036600000000 ] - [ 0.0000202600000000, 0.0001785000000000, 0.0003800000000000 ] - [ 0.0004477300000000, -0.0000048700000000, -0.0003953700000000 ] - [ -0.0001911200000000, 0.0000721000000000, 0.0001580700000000 ] - [ -0.0003559800000000, 0.0009157300000000, -0.0003475000000000 ] - [ 0.0230114300000000, -0.0144470200000000, 0.0098517000000000 ] - [ 0.0000406000000000, 0.0000155800000000, 0.0000045700000000 ] - [ 0.0003062500000000, 0.0000242700000000, -0.0002504000000000 ] - [ 0.0000175700000000, -0.0002390900000000, 0.0003375900000000 ] - [ -0.0001827500000000, -0.0002466700000000, 0.0000183200000000 ] - [ 0.0015765800000000, -0.0006369400000000, 0.0002521800000000 ] - [ 0.0005331000000000, -0.0004036500000000, -0.0014999900000000 ] - [ 0.0001844500000000, 0.0002276900000000, -0.0005426600000000 ] - [ 0.0001171600000000, 0.0001515200000000, 0.0001030500000000 ] - [ 0.0004242800000000, -0.0006118100000000, -0.0004434000000000 ] - [ 0.0001338700000000, -0.0000252400000000, 0.0001472800000000 ] - [ -0.0010587900000000, 0.0004840200000000, 0.0007115300000000 ] - [ -0.0000551700000000, 0.0004652600000000, 0.0004322500000000 ] - [ -0.0002398100000000, -0.0000380300000000, -0.0002453200000000 ] - [ 0.0000739100000000, -0.0000702900000000, -0.0001776800000000 ] - [ -0.0000678700000000, 0.0001411400000000, -0.0001002000000000 ] - [ -0.0001190600000000, -0.0015241100000000, -0.0007876800000000 ] - [ 0.0002139700000000, -0.0001886200000000, -0.0003097100000000 ] - [ 0.0006901800000000, -0.0006278800000000, 0.0002116200000000 ] - [ -0.0000660800000000, 0.0004576400000000, -0.0001824900000000 ] - [ 0.0014751300000000, 0.0009159300000000, -0.0001312700000000 ] - [ 0.0006514800000000, -0.0214771000000000, -0.0061713700000000 ] - [ -0.0003095200000000, 0.0000559300000000, 0.0001927200000000 ] - [ -0.0009154500000000, -0.0005495400000000, 0.0006060700000000 ] - [ -0.0000266700000000, 0.0000816700000000, 0.0001081300000000 ] - [ 0.0000975900000000, -0.0000517100000000, 0.0001738100000000 ] - [ -0.0001453600000000, 0.0000130300000000, -0.0001351100000000 ] - [ 0.0005103900000000, 0.0000089400000000, -0.0000428800000000 ] - [ -0.0005097600000000, -0.0007308100000000, -0.0004023100000000 ] - [ 0.0003436900000000, 0.0000272500000000, -0.0004958700000000 ] - [ -0.0488622500000000, 0.0933555400000000, -0.0167562100000000 ] - [ 0.0043123200000000, -0.0020635800000000, 0.0005464300000000 ] - [ -0.0003744900000000, 0.0013500900000000, -0.0002083700000000 ] - [ -0.0000312900000000, 0.0000675900000000, 0.0000674800000000 ] - [ 0.0000458200000000, -0.0000742800000000, 0.0002552900000000 ] - [ 0.0000380200000000, -0.0001832300000000, 0.0000527500000000 ] - [ -0.0001563500000000, -0.0004685100000000, -0.0001583200000000 ] - [ 0.0000835900000000, 0.0000891800000000, -0.0000969400000000 ] - [ -0.0001535100000000, -0.0003750400000000, 0.0005786600000000 ] - [ 0.0003132600000000, -0.0001516100000000, -0.0002086000000000 ] - [ -0.0000135800000000, -0.0000621500000000, 0.0002492100000000 ] - [ 0.0000345100000000, -0.0000742300000000, -0.0000501900000000 ] - [ -0.0000688900000000, 0.0010692500000000, 0.0000933500000000 ] - [ -0.0001307600000000, 0.0001054900000000, -0.0002558300000000 ] - [ -0.0001016400000000, 0.0001900500000000, -0.0001687700000000 ] - [ 0.0045912200000000, -0.0081811000000000, 0.0010026800000000 ] - [ 0.0001056400000000, -0.0000117100000000, 0.0001699600000000 ] - [ -0.0000437600000000, -0.0002677900000000, 0.0001936700000000 ] - [ -0.0000650800000000, -0.0002604600000000, 0.0000152800000000 ] - [ 0.0002797100000000, 0.0001018500000000, 0.0002451200000000 ] - [ -0.0019393400000000, -0.0055124400000000, 0.0021554700000000 ] - [ 0.0002371200000000, -0.0003312000000000, -0.0000873400000000 ] - [ 0.0030946400000000, 0.0011789500000000, 0.0001957000000000 ] - [ -0.0000154000000000, 0.0001466200000000, 0.0000596400000000 ] - [ -0.0007790100000000, 0.0006541000000000, -0.0006046900000000 ] - [ -0.0001242400000000, 0.0001928600000000, 0.0003084100000000 ] - [ -0.0000257100000000, -0.0004602500000000, 0.0003599100000000 ] - [ 0.0000853400000000, -0.0002325900000000, 0.0001686100000000 ] - [ 0.0000432800000000, 0.0001466200000000, 0.0001030000000000 ] - [ -0.0001509200000000, -0.0000023800000000, 0.0000763200000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0006868900000000, 0.0003891800000000, -0.0000025800000000 ] - [ 0.0000443500000000, 0.0000581000000000, 0.0001117500000000 ] - [ -0.0001564600000000, -0.0000467100000000, -0.0000013700000000 ] - [ 0.0046632300000000, 0.0001468100000000, 0.0008000200000000 ] - [ 0.0009338600000000, 0.0055295000000000, 0.0061328600000000 ] - [ 0.0000675700000000, -0.0049480200000000, 0.0040916000000000 ] - [ -0.0000589000000000, 0.0000237800000000, -0.0003001800000000 ] - [ 0.0000158800000000, -0.0000593300000000, -0.0003542000000000 ] - [ 0.0001752900000000, 0.0001518400000000, -0.0000663300000000 ] - [ -0.0042483600000000, 0.0038731300000000, 0.0102362400000000 ] - [ 0.0001317900000000, -0.0001682500000000, -0.0000682800000000 ] - [ 0.0003525300000000, -0.0001988100000000, 0.0004675800000000 ] - [ 0.0004987700000000, 0.0000303000000000, -0.0001600200000000 ] - [ -0.0009146000000000, -0.0004007500000000, 0.0006219600000000 ] - [ -0.0001894000000000, 0.0000576200000000, -0.0000234100000000 ] - [ 0.0000969700000000, 0.0000345300000000, -0.0002438200000000 ] - [ 0.0001444800000000, -0.0001032300000000, 0.0000312000000000 ] - [ -0.0000855500000000, 0.0001290900000000, -0.0000541800000000 ] - [ -0.0000314300000000, -0.0152495500000000, 0.0191053900000000 ] - [ -0.0014025900000000, 0.0022098600000000, -0.0004990200000000 ] - [ 0.0003660700000000, -0.0000072400000000, -0.0000436900000000 ] - [ 0.0001775700000000, -0.0000310500000000, -0.0001328100000000 ] - [ -0.0003140400000000, 0.0000539700000000, -0.0000947300000000 ] - [ -0.0000019900000000, 0.0000896000000000, 0.0000198900000000 ] - [ -0.0000122800000000, 0.0005453400000000, -0.0001864500000000 ] - [ 0.0000302200000000, 0.0000618700000000, 0.0001725600000000 ] - [ -0.0004610500000000, 0.0001926200000000, -0.0003666000000000 ] - [ 0.0021892200000000, 0.0036252800000000, 0.0000964800000000 ] - [ -0.0001784600000000, 0.0000330000000000, -0.0001885500000000 ] - [ -0.0009046700000000, -0.0002692200000000, -0.0000871200000000 ] - [ -0.0001933700000000, -0.0003698000000000, 0.0003168500000000 ] - [ -0.0004450900000000, -0.0002694500000000, -0.0003895000000000 ] - [ -0.0002718500000000, -0.0005726100000000, 0.0001140000000000 ] - [ -0.0000996800000000, -0.0000136400000000, 0.0002101000000000 ] - [ 0.0002201800000000, 0.0000703300000000, -0.0001515200000000 ] - [ 0.0018130100000000, -0.0008009800000000, 0.0050203500000000 ] - [ 0.0172296700000000, -0.0027009000000000, 0.0222559500000000 ] - [ 0.0000576600000000, -0.0002131300000000, -0.0001255300000000 ] - [ 0.0002882300000000, -0.0001251500000000, -0.0000465700000000 ] - [ 0.0000736500000000, -0.0002698800000000, 0.0003786300000000 ] - [ -0.0000388100000000, 0.0000541900000000, 0.0004733900000000 ] - [ 0.0006059300000000, -0.0003289600000000, 0.0006097900000000 ] - [ -0.0019733800000000, 0.0022336600000000, 0.0037417600000000 ] - [ 0.0006961700000000, 0.0003968400000000, -0.0000254500000000 ] - [ 0.0000304700000000, 0.0000279400000000, 0.0002189500000000 ] - [ -0.0000748100000000, 0.0001717300000000, -0.0001484800000000 ] - [ -0.0003395500000000, 0.0001304300000000, 0.0000877500000000 ] - [ 0.0008543100000000, -0.0039407600000000, 0.0026766600000000 ] - [ 0.0000482800000000, -0.0004123600000000, 0.0000965000000000 ] - [ -0.0000280100000000, -0.0000173600000000, -0.0002074200000000 ] - [ 0.0000035800000000, -0.0000408300000000, 0.0000037200000000 ] - [ 0.0000554300000000, 0.0000942300000000, 0.0004556900000000 ] - [ 0.0000140500000000, 0.0002823500000000, 0.0007164900000000 ] - [ -0.0000301800000000, -0.0001566900000000, 0.0000183000000000 ] - [ 0.0003204400000000, 0.0002337700000000, 0.0004465400000000 ] - [ -0.0002116300000000, 0.0000288700000000, 0.0002228400000000 ] - [ -0.0021196500000000, -0.0004106300000000, 0.0005191700000000 ] - [ 0.0041118400000000, 0.0103348100000000, 0.0156649700000000 ] - [ 0.0002632500000000, 0.0002562600000000, 0.0000904300000000 ] - [ 0.0001141700000000, -0.0021669000000000, 0.0000321000000000 ] - [ 0.0004198700000000, -0.0004518000000000, 0.0009280100000000 ] - [ 0.0000018200000000, 0.0000124100000000, 0.0001875900000000 ] - [ -0.0000032400000000, 0.0000749000000000, -0.0000798700000000 ] - [ 0.0002555600000000, -0.0001205900000000, 0.0003079400000000 ] - [ 0.0009519900000000, -0.0002326500000000, -0.0002103100000000 ] - [ 0.0003515000000000, 0.0013174500000000, -0.0012447700000000 ] - [ -0.0285237000000000, 0.0028452000000000, -0.0912392700000000 ] - [ -0.0003140000000000, -0.0000558500000000, -0.0013833900000000 ] - [ -0.0005702000000000, 0.0006511900000000, -0.0013834300000000 ] - [ 0.0000510300000000, -0.0000440000000000, 0.0000830100000000 ] - [ 0.0001625700000000, -0.0000439500000000, -0.0002094900000000 ] - [ -0.0002464500000000, 0.0000962200000000, -0.0002135200000000 ] - [ 0.0001420000000000, -0.0000690600000000, -0.0000163400000000 ] - [ -0.0001147500000000, 0.0000224800000000, -0.0000144700000000 ] - [ -0.0000524600000000, 0.0007148700000000, 0.0005338500000000 ] - [ 0.0000669700000000, 0.0005718500000000, 0.0008254100000000 ] - [ -0.0000992000000000, 0.0000706100000000, -0.0003380400000000 ] - [ 0.0000887800000000, 0.0000667800000000, -0.0000096600000000 ] - [ -0.0001620400000000, 0.0006042000000000, -0.0001120200000000 ] - [ 0.0005343400000000, 0.0001150900000000, -0.0002941400000000 ] - [ -0.0003153200000000, 0.0001736700000000, -0.0001917700000000 ] - [ -0.0009524400000000, -0.0016914300000000, -0.0001783200000000 ] - [ 0.0001936600000000, 0.0001019300000000, 0.0001231700000000 ] - [ -0.0001609600000000, -0.0001620600000000, 0.0001220700000000 ] - [ 0.0008619500000000, -0.0001879700000000, 0.0005568000000000 ] - [ 0.0002128900000000, -0.0007356500000000, -0.0000016100000000 ] - [ -0.0005501700000000, -0.0029577700000000, 0.0006890900000000 ] - [ 0.0004469300000000, 0.0004493600000000, 0.0006730300000000 ] - [ 0.0043599100000000, 0.0015931900000000, 0.0000838500000000 ] - [ 0.0000908800000000, 0.0000496000000000, -0.0000725600000000 ] - [ 0.0000540900000000, -0.0000887200000000, -0.0001059200000000 ] - [ 0.0000189200000000, -0.0001922200000000, -0.0001879800000000 ] - [ 0.0002444900000000, 0.0004030300000000, -0.0002928100000000 ] - [ 0.0000385100000000, -0.0001734800000000, -0.0000677400000000 ] - [ 0.0000254200000000, 0.0000642100000000, 0.0002212900000000 ] - [ -0.0000984000000000, -0.0000496500000000, 0.0002216900000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0005407200000000, -0.0004514100000000, 0.0002636000000000 ] - [ -0.0000504700000000, 0.0000937400000000, 0.0001422400000000 ] - [ 0.0000194500000000, -0.0000322300000000, 0.0002448500000000 ] - [ -0.0047635800000000, -0.0003588800000000, -0.0007803100000000 ] - [ -0.0006701500000000, -0.0054369700000000, -0.0060328100000000 ] - [ -0.0001988200000000, 0.0050753400000000, -0.0039976400000000 ] - [ 0.0000069300000000, -0.0000728900000000, 0.0000693300000000 ] - [ 0.0000459300000000, 0.0000606100000000, 0.0001323300000000 ] - [ -0.0002165400000000, -0.0000675300000000, -0.0001626100000000 ] - [ 0.0039825100000000, -0.0036211600000000, -0.0102072000000000 ] - [ -0.0001618100000000, 0.0001692600000000, -0.0002209500000000 ] - [ -0.0003437700000000, 0.0001449700000000, -0.0007512700000000 ] - [ -0.0003099800000000, 0.0000512500000000, 0.0000327700000000 ] - [ 0.0007442400000000, 0.0005703900000000, -0.0007542900000000 ] - [ 0.0001589400000000, -0.0002786200000000, -0.0001161300000000 ] - [ -0.0002853600000000, -0.0001241800000000, 0.0003689800000000 ] - [ 0.0000292200000000, -0.0000689900000000, 0.0001013600000000 ] - [ 0.0001184100000000, 0.0000911600000000, 0.0001949800000000 ] - [ -0.0001642600000000, 0.0157726500000000, -0.0196019200000000 ] - [ 0.0015486300000000, -0.0023784300000000, 0.0004036900000000 ] - [ -0.0003211000000000, 0.0001734800000000, -0.0000666800000000 ] - [ -0.0000046600000000, 0.0000664400000000, 0.0002448400000000 ] - [ 0.0001797400000000, 0.0000882200000000, 0.0002008100000000 ] - [ -0.0000470400000000, -0.0002536600000000, 0.0000905100000000 ] - [ 0.0001340500000000, -0.0003379000000000, 0.0001516400000000 ] - [ -0.0002620200000000, -0.0000526700000000, -0.0002175000000000 ] - [ 0.0006000800000000, -0.0004060800000000, 0.0003159700000000 ] - [ -0.0023371200000000, -0.0035721100000000, -0.0003369500000000 ] - [ 0.0001849000000000, -0.0001754300000000, -0.0000562700000000 ] - [ 0.0010345900000000, 0.0003576400000000, -0.0001581200000000 ] - [ 0.0001546400000000, 0.0003498000000000, -0.0000431000000000 ] - [ 0.0004695700000000, 0.0002681000000000, 0.0006859400000000 ] - [ 0.0002554400000000, 0.0006187500000000, 0.0001623500000000 ] - [ 0.0001528000000000, 0.0000673300000000, 0.0000203900000000 ] - [ -0.0002790000000000, -0.0000746600000000, 0.0003649000000000 ] - [ -0.0018152600000000, 0.0007062500000000, -0.0048825200000000 ] - [ -0.0165184500000000, 0.0026636500000000, -0.0217986600000000 ] - [ -0.0000622600000000, 0.0001953800000000, -0.0000702100000000 ] - [ -0.0002447500000000, 0.0001638000000000, 0.0002314100000000 ] - [ -0.0001473200000000, 0.0002945300000000, -0.0001915500000000 ] - [ 0.0000451400000000, -0.0001295700000000, -0.0002768900000000 ] - [ -0.0006706100000000, 0.0002723400000000, -0.0006484100000000 ] - [ 0.0020164400000000, -0.0022261700000000, -0.0037258700000000 ] - [ -0.0006970000000000, -0.0003001600000000, -0.0000164500000000 ] - [ -0.0000212500000000, -0.0000141000000000, -0.0000448600000000 ] - [ 0.0000699000000000, -0.0001861600000000, -0.0000109700000000 ] - [ 0.0004037900000000, -0.0000879600000000, 0.0000459500000000 ] - [ -0.0009542900000000, 0.0040471400000000, -0.0025967400000000 ] - [ -0.0000541600000000, 0.0003136600000000, 0.0000421700000000 ] - [ -0.0000350100000000, -0.0000227100000000, 0.0000733800000000 ] - [ 0.0000784200000000, 0.0000026500000000, -0.0001352500000000 ] - [ -0.0000544200000000, 0.0000025400000000, -0.0005985900000000 ] - [ -0.0000128000000000, -0.0002577800000000, -0.0005228100000000 ] - [ 0.0000170800000000, 0.0001440100000000, -0.0000278800000000 ] - [ -0.0002745400000000, -0.0001866500000000, -0.0004129800000000 ] - [ 0.0001200200000000, -0.0000054000000000, -0.0001683600000000 ] - [ 0.0021917600000000, 0.0003071200000000, -0.0005023900000000 ] - [ -0.0044343300000000, -0.0108856200000000, -0.0161902800000000 ] - [ -0.0001899800000000, -0.0002808700000000, -0.0002825200000000 ] - [ -0.0001185400000000, 0.0022094000000000, -0.0001902700000000 ] - [ -0.0004271500000000, 0.0003450800000000, -0.0007671500000000 ] - [ 0.0000925400000000, 0.0000327200000000, -0.0000503800000000 ] - [ -0.0000862000000000, -0.0000099900000000, 0.0002271400000000 ] - [ -0.0002647800000000, 0.0002120400000000, -0.0004457100000000 ] - [ -0.0010077300000000, 0.0001789500000000, 0.0000811500000000 ] - [ -0.0002561700000000, -0.0013498000000000, 0.0011194300000000 ] - [ 0.0283171600000000, -0.0029576400000000, 0.0909987500000000 ] - [ 0.0002128800000000, -0.0000905200000000, 0.0011752500000000 ] - [ 0.0007392200000000, -0.0006304100000000, 0.0011754900000000 ] - [ 0.0000440500000000, -0.0001005500000000, 0.0001034200000000 ] - [ -0.0000872900000000, 0.0001943100000000, 0.0004110000000000 ] - [ 0.0000753200000000, -0.0001046600000000, 0.0004075100000000 ] - [ -0.0001467600000000, -0.0000258800000000, 0.0001477300000000 ] - [ 0.0001999600000000, 0.0000217400000000, 0.0001443200000000 ] - [ -0.0000335000000000, -0.0006714000000000, -0.0004006600000000 ] - [ -0.0000645600000000, -0.0004826800000000, -0.0009819600000000 ] - [ 0.0000173600000000, -0.0001160400000000, 0.0002096300000000 ] - [ -0.0000021600000000, -0.0001203700000000, -0.0001219600000000 ] - [ 0.0000528100000000, -0.0004591200000000, -0.0000814100000000 ] - [ -0.0006050500000000, -0.0002751300000000, 0.0000947200000000 ] - [ 0.0004909100000000, -0.0001572800000000, -0.0000077900000000 ] - [ 0.0010579100000000, 0.0015623300000000, 0.0003717000000000 ] - [ -0.0001244300000000, 0.0000610200000000, 0.0000739900000000 ] - [ -0.0000184700000000, 0.0001433600000000, 0.0000728700000000 ] - [ -0.0008428300000000, 0.0000967600000000, -0.0004150900000000 ] - [ -0.0001298600000000, 0.0007910300000000, 0.0001530200000000 ] - [ 0.0004840000000000, 0.0030200400000000, -0.0005737800000000 ] - [ -0.0004436300000000, -0.0003573700000000, -0.0008220200000000 ] - [ -0.0044707000000000, -0.0016510800000000, -0.0002134200000000 ] - [ -0.0000017100000000, -0.0001114700000000, -0.0000741900000000 ] - [ -0.0001457100000000, 0.0002276300000000, -0.0000755700000000 ] - [ -0.0000923000000000, 0.0000378000000000, -0.0000037500000000 ] - [ -0.0000705800000000, -0.0004004400000000, 0.0000958700000000 ] - [ 0.0000734000000000, 0.0000274300000000, 0.0002502400000000 ] - [ 0.0000418200000000, 0.0000960200000000, -0.0000324700000000 ] - [ -0.0000789900000000, 0.0000289000000000, -0.0000321200000000 ]