# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/310c3fe0-69df-4adc-9a35-7c3310c9c44e/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 YWN3 / Ama2 (40) / materials id 989617](https://mdr.nims.go.jp/datasets/d4e1fe61-e294-4a8e-9341-26700c8feb3f) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.732081280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.248903945000000, 2.697531005000000 ] # b - [ 0.000000000000000, -7.248903945000000, 2.697531005000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.250000000000000, 0.067413890000000, 0.409523630000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.750000000000000, 0.409523630000000, 0.067413890000000 ] mass: 88.905850 - symbol: W # 3 coordinates: [ 0.750000000000000, 0.699993880000000, 0.876778640000000 ] mass: 183.840000 - symbol: W # 4 coordinates: [ 0.250000000000000, 0.876778640000000, 0.699993880000000 ] mass: 183.840000 - symbol: N # 5 coordinates: [ 0.250000000000000, 0.167196260000000, 0.772115580000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.250000000000000, 0.824913700000000, 0.935476640000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.750000000000000, 0.935476640000000, 0.824913700000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.750000000000000, 0.345412140000000, 0.581495680000000 ] mass: 14.006700 - symbol: N # 9 coordinates: [ 0.750000000000000, 0.772115580000000, 0.167196260000000 ] mass: 14.006700 - symbol: N # 10 coordinates: [ 0.250000000000000, 0.581495680000000, 0.345412140000000 ] mass: 14.006700 reciprocal_lattice: # without 2pi - [ 0.267947004626866, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.068975945024748, 0.185354681400594 ] # b* - [ 0.000000000000000, -0.068975945024748, 0.185354681400594 ] # c*unit_cell: lattice: - [ 3.732081280000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.497807890000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.395062010000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.250000000000000, 0.328945130000000, 0.738468760000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.750000000000000, 0.171054870000000, 0.238468760000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.250000000000000, 0.828945130000000, 0.238468760000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.750000000000000, 0.671054870000000, 0.738468760000000 ] mass: 88.905850 reduced_to: 2 - symbol: W # 5 coordinates: [ 0.750000000000000, 0.411607620000000, 0.288386260000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 6 coordinates: [ 0.250000000000000, 0.088392380000000, 0.788386260000000 ] mass: 183.840000 reduced_to: 6 - symbol: W # 7 coordinates: [ 0.750000000000000, 0.911607620000000, 0.788386260000000 ] mass: 183.840000 reduced_to: 5 - symbol: W # 8 coordinates: [ 0.250000000000000, 0.588392380000000, 0.288386260000000 ] mass: 183.840000 reduced_to: 6 - symbol: N # 9 coordinates: [ 0.250000000000000, 0.197540340000000, 0.969655920000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.250000000000000, 0.444718530000000, 0.380195170000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 11 coordinates: [ 0.750000000000000, 0.055281470000000, 0.880195170000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 12 coordinates: [ 0.750000000000000, 0.381958230000000, 0.963453910000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 13 coordinates: [ 0.750000000000000, 0.302459660000000, 0.469655920000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.250000000000000, 0.118041770000000, 0.463453910000000 ] mass: 14.006700 reduced_to: 14 - symbol: N # 15 coordinates: [ 0.250000000000000, 0.697540340000000, 0.469655920000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 16 coordinates: [ 0.250000000000000, 0.944718530000000, 0.880195170000000 ] mass: 14.006700 reduced_to: 10 - symbol: N # 17 coordinates: [ 0.750000000000000, 0.555281470000000, 0.380195170000000 ] mass: 14.006700 reduced_to: 11 - symbol: N # 18 coordinates: [ 0.750000000000000, 0.881958230000000, 0.463453910000000 ] mass: 14.006700 reduced_to: 12 - symbol: N # 19 coordinates: [ 0.750000000000000, 0.802459660000000, 0.969655920000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 20 coordinates: [ 0.250000000000000, 0.618041770000000, 0.963453910000000 ] mass: 14.006700 reduced_to: 14supercell: lattice: - [ 11.196243840000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.497807890000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.790124020000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.083333333333333, 0.328945130000000, 0.369234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.416666666666667, 0.328945130000000, 0.369234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.750000000000000, 0.328945130000000, 0.369234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.083333333333333, 0.328945130000000, 0.869234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 5 coordinates: [ 0.416666666666667, 0.328945130000000, 0.869234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 6 coordinates: [ 0.750000000000000, 0.328945130000000, 0.869234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 7 coordinates: [ 0.250000000000000, 0.171054870000000, 0.119234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.583333333333333, 0.171054870000000, 0.119234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.916666666666667, 0.171054870000000, 0.119234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 10 coordinates: [ 0.250000000000000, 0.171054870000000, 0.619234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 11 coordinates: [ 0.583333333333333, 0.171054870000000, 0.619234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 12 coordinates: [ 0.916666666666667, 0.171054870000000, 0.619234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 13 coordinates: [ 0.083333333333333, 0.828945130000000, 0.119234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 14 coordinates: [ 0.416666666666667, 0.828945130000000, 0.119234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 15 coordinates: [ 0.750000000000000, 0.828945130000000, 0.119234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 16 coordinates: [ 0.083333333333333, 0.828945130000000, 0.619234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 17 coordinates: [ 0.416666666666667, 0.828945130000000, 0.619234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 18 coordinates: [ 0.750000000000000, 0.828945130000000, 0.619234380000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 19 coordinates: [ 0.250000000000000, 0.671054870000000, 0.369234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 20 coordinates: [ 0.583333333333333, 0.671054870000000, 0.369234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 21 coordinates: [ 0.916666666666667, 0.671054870000000, 0.369234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 22 coordinates: [ 0.250000000000000, 0.671054870000000, 0.869234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 23 coordinates: [ 0.583333333333333, 0.671054870000000, 0.869234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 24 coordinates: [ 0.916666666666667, 0.671054870000000, 0.869234380000000 ] mass: 88.905850 reduced_to: 7 - symbol: W # 25 coordinates: [ 0.250000000000000, 0.411607620000000, 0.144193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 26 coordinates: [ 0.583333333333333, 0.411607620000000, 0.144193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 27 coordinates: [ 0.916666666666667, 0.411607620000000, 0.144193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 28 coordinates: [ 0.250000000000000, 0.411607620000000, 0.644193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 29 coordinates: [ 0.583333333333333, 0.411607620000000, 0.644193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 30 coordinates: [ 0.916666666666667, 0.411607620000000, 0.644193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 31 coordinates: [ 0.083333333333333, 0.088392380000000, 0.394193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 32 coordinates: [ 0.416666666666667, 0.088392380000000, 0.394193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 33 coordinates: [ 0.750000000000000, 0.088392380000000, 0.394193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 34 coordinates: [ 0.083333333333333, 0.088392380000000, 0.894193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 35 coordinates: [ 0.416666666666667, 0.088392380000000, 0.894193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 36 coordinates: [ 0.750000000000000, 0.088392380000000, 0.894193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 37 coordinates: [ 0.250000000000000, 0.911607620000000, 0.394193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 38 coordinates: [ 0.583333333333333, 0.911607620000000, 0.394193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 39 coordinates: [ 0.916666666666667, 0.911607620000000, 0.394193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 40 coordinates: [ 0.250000000000000, 0.911607620000000, 0.894193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 41 coordinates: [ 0.583333333333333, 0.911607620000000, 0.894193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 42 coordinates: [ 0.916666666666667, 0.911607620000000, 0.894193130000000 ] mass: 183.840000 reduced_to: 25 - symbol: W # 43 coordinates: [ 0.083333333333333, 0.588392380000000, 0.144193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 44 coordinates: [ 0.416666666666667, 0.588392380000000, 0.144193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 45 coordinates: [ 0.750000000000000, 0.588392380000000, 0.144193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 46 coordinates: [ 0.083333333333333, 0.588392380000000, 0.644193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 47 coordinates: [ 0.416666666666667, 0.588392380000000, 0.644193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: W # 48 coordinates: [ 0.750000000000000, 0.588392380000000, 0.644193130000000 ] mass: 183.840000 reduced_to: 31 - symbol: N # 49 coordinates: [ 0.083333333333333, 0.197540340000000, 0.484827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 50 coordinates: [ 0.416666666666667, 0.197540340000000, 0.484827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 51 coordinates: [ 0.750000000000000, 0.197540340000000, 0.484827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 52 coordinates: [ 0.083333333333333, 0.197540340000000, 0.984827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 53 coordinates: [ 0.416666666666667, 0.197540340000000, 0.984827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 54 coordinates: [ 0.750000000000000, 0.197540340000000, 0.984827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 55 coordinates: [ 0.083333333333333, 0.444718530000000, 0.190097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 56 coordinates: [ 0.416666666666667, 0.444718530000000, 0.190097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 57 coordinates: [ 0.750000000000000, 0.444718530000000, 0.190097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 58 coordinates: [ 0.083333333333333, 0.444718530000000, 0.690097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 59 coordinates: [ 0.416666666666667, 0.444718530000000, 0.690097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 60 coordinates: [ 0.750000000000000, 0.444718530000000, 0.690097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 61 coordinates: [ 0.250000000000000, 0.055281470000000, 0.440097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 62 coordinates: [ 0.583333333333333, 0.055281470000000, 0.440097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 63 coordinates: [ 0.916666666666667, 0.055281470000000, 0.440097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 64 coordinates: [ 0.250000000000000, 0.055281470000000, 0.940097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 65 coordinates: [ 0.583333333333333, 0.055281470000000, 0.940097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 66 coordinates: [ 0.916666666666667, 0.055281470000000, 0.940097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 67 coordinates: [ 0.250000000000000, 0.381958230000000, 0.481726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 68 coordinates: [ 0.583333333333333, 0.381958230000000, 0.481726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 69 coordinates: [ 0.916666666666667, 0.381958230000000, 0.481726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 70 coordinates: [ 0.250000000000000, 0.381958230000000, 0.981726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 71 coordinates: [ 0.583333333333333, 0.381958230000000, 0.981726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 72 coordinates: [ 0.916666666666667, 0.381958230000000, 0.981726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 73 coordinates: [ 0.250000000000000, 0.302459660000000, 0.234827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 74 coordinates: [ 0.583333333333333, 0.302459660000000, 0.234827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 75 coordinates: [ 0.916666666666667, 0.302459660000000, 0.234827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 76 coordinates: [ 0.250000000000000, 0.302459660000000, 0.734827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 77 coordinates: [ 0.583333333333333, 0.302459660000000, 0.734827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 78 coordinates: [ 0.916666666666667, 0.302459660000000, 0.734827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 79 coordinates: [ 0.083333333333333, 0.118041770000000, 0.231726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 80 coordinates: [ 0.416666666666667, 0.118041770000000, 0.231726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 81 coordinates: [ 0.750000000000000, 0.118041770000000, 0.231726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 82 coordinates: [ 0.083333333333333, 0.118041770000000, 0.731726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 83 coordinates: [ 0.416666666666667, 0.118041770000000, 0.731726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 84 coordinates: [ 0.750000000000000, 0.118041770000000, 0.731726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 85 coordinates: [ 0.083333333333333, 0.697540340000000, 0.234827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 86 coordinates: [ 0.416666666666667, 0.697540340000000, 0.234827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 87 coordinates: [ 0.750000000000000, 0.697540340000000, 0.234827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 88 coordinates: [ 0.083333333333333, 0.697540340000000, 0.734827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 89 coordinates: [ 0.416666666666667, 0.697540340000000, 0.734827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 90 coordinates: [ 0.750000000000000, 0.697540340000000, 0.734827960000000 ] mass: 14.006700 reduced_to: 49 - symbol: N # 91 coordinates: [ 0.083333333333333, 0.944718530000000, 0.440097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 92 coordinates: [ 0.416666666666667, 0.944718530000000, 0.440097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 93 coordinates: [ 0.750000000000000, 0.944718530000000, 0.440097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 94 coordinates: [ 0.083333333333333, 0.944718530000000, 0.940097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 95 coordinates: [ 0.416666666666667, 0.944718530000000, 0.940097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 96 coordinates: [ 0.750000000000000, 0.944718530000000, 0.940097585000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 97 coordinates: [ 0.250000000000000, 0.555281470000000, 0.190097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 98 coordinates: [ 0.583333333333333, 0.555281470000000, 0.190097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 99 coordinates: [ 0.916666666666667, 0.555281470000000, 0.190097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 100 coordinates: [ 0.250000000000000, 0.555281470000000, 0.690097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 101 coordinates: [ 0.583333333333333, 0.555281470000000, 0.690097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 102 coordinates: [ 0.916666666666667, 0.555281470000000, 0.690097585000000 ] mass: 14.006700 reduced_to: 61 - symbol: N # 103 coordinates: [ 0.250000000000000, 0.881958230000000, 0.231726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 104 coordinates: [ 0.583333333333333, 0.881958230000000, 0.231726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 105 coordinates: [ 0.916666666666667, 0.881958230000000, 0.231726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 106 coordinates: [ 0.250000000000000, 0.881958230000000, 0.731726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 107 coordinates: [ 0.583333333333333, 0.881958230000000, 0.731726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 108 coordinates: [ 0.916666666666667, 0.881958230000000, 0.731726955000000 ] mass: 14.006700 reduced_to: 67 - symbol: N # 109 coordinates: [ 0.250000000000000, 0.802459660000000, 0.484827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 110 coordinates: [ 0.583333333333333, 0.802459660000000, 0.484827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 111 coordinates: [ 0.916666666666667, 0.802459660000000, 0.484827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 112 coordinates: [ 0.250000000000000, 0.802459660000000, 0.984827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 113 coordinates: [ 0.583333333333333, 0.802459660000000, 0.984827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 114 coordinates: [ 0.916666666666667, 0.802459660000000, 0.984827960000000 ] mass: 14.006700 reduced_to: 73 - symbol: N # 115 coordinates: [ 0.083333333333333, 0.618041770000000, 0.481726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 116 coordinates: [ 0.416666666666667, 0.618041770000000, 0.481726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 117 coordinates: [ 0.750000000000000, 0.618041770000000, 0.481726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 118 coordinates: [ 0.083333333333333, 0.618041770000000, 0.981726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 119 coordinates: [ 0.416666666666667, 0.618041770000000, 0.981726955000000 ] mass: 14.006700 reduced_to: 79 - symbol: N # 120 coordinates: [ 0.750000000000000, 0.618041770000000, 0.981726955000000 ] mass: 14.006700 reduced_to: 79born_effective_charge:- # 1 (Y) - [ 4.090569350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.966720320000000, -1.018381550000000 ] - [ 0.000000000000000, 0.295731900000000, 4.843576400000000 ]- # 2 (Y) - [ 4.090569350000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.966720320000000, 1.018381550000000 ] - [ 0.000000000000000, -0.295731900000000, 4.843576400000000 ]- # 3 (W) - [ 6.765231540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.692144580000000, 0.237521860000000 ] - [ 0.000000000000000, -0.743619970000000, 3.744176570000000 ]- # 4 (W) - [ 6.765231540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.692144580000000, -0.237521860000000 ] - [ 0.000000000000000, 0.743619970000000, 3.744176570000001 ]- # 5 (N) - [ -2.698790150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.033923080000000, -0.873198160000000 ] - [ 0.000000000000000, -1.149825030000000, -3.095601090000001 ]- # 6 (N) - [ -5.952899260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.122882510000000, 0.547979300000000 ] - [ 0.000000000000000, 0.623366030000000, -1.017850030000000 ]- # 7 (N) - [ -5.952899260000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.122882510000000, -0.547979300000000 ] - [ 0.000000000000000, -0.623366030000000, -1.017850030000000 ]- # 8 (N) - [ -2.204111470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502059310000000, -1.201357240000000 ] - [ 0.000000000000000, -1.359083529999999, -4.474301850000001 ]- # 9 (N) - [ -2.698790150000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.033923080000000, 0.873198160000000 ] - [ 0.000000000000000, 1.149825030000000, -3.095601090000001 ]- # 10 (N) - [ -2.204111470000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.502059310000000, 1.201357240000001 ] - [ 0.000000000000000, 1.359083529999999, -4.474301850000002 ]dielectric_constant: - [ 8.044742090000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.293621480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.233412950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1109606800000000, 0.0014107300000000, 0.0008931100000000 ] - [ 0.0194936200000000, 0.0011480800000000, 0.0007482700000000 ] - [ 0.0191929200000000, 0.0023589000000000, 0.0008519900000000 ] - [ -0.0097440900000000, 0.0017493600000000, 0.0008059000000000 ] - [ 0.0047853600000000, 0.0007434700000000, 0.0013270800000000 ] - [ 0.0047721400000000, 0.0027546200000000, 0.0002850400000000 ] - [ -0.0011499700000000, -0.0092177700000000, -0.0039416400000000 ] - [ 0.0023690600000000, -0.0017547800000000, 0.0008021900000000 ] - [ -0.0011077700000000, 0.0056727600000000, 0.0055491400000000 ] - [ -0.0011573700000000, -0.0077226300000000, 0.0025020900000000 ] - [ 0.0023691900000000, -0.0017559100000000, 0.0008064400000000 ] - [ -0.0011003600000000, 0.0041699100000000, -0.0009108200000000 ] - [ -0.0004537700000000, 0.0017600800000000, 0.0008047400000000 ] - [ 0.0002126600000000, 0.0019781200000000, 0.0007097600000000 ] - [ 0.0002173800000000, 0.0015334900000000, 0.0008977500000000 ] - [ -0.0004533800000000, 0.0017593700000000, 0.0007971600000000 ] - [ 0.0002128800000000, 0.0020738000000000, 0.0007447000000000 ] - [ 0.0002165800000000, 0.0014398100000000, 0.0008570300000000 ] - [ -0.0006608500000000, -0.0002324200000000, 0.0010089600000000 ] - [ 0.0014008900000000, -0.0017504200000000, 0.0008021200000000 ] - [ -0.0006609200000000, -0.0032610000000000, 0.0005982300000000 ] - [ -0.0006855500000000, -0.0007184800000000, 0.0012989800000000 ] - [ 0.0013245700000000, -0.0017507700000000, 0.0008050000000000 ] - [ -0.0006831500000000, -0.0027807400000000, 0.0003140600000000 ] - [ 0.0011862100000000, 0.0341878700000000, -0.0229431400000000 ] - [ 0.0073336400000000, 0.0070391500000000, -0.0021396600000000 ] - [ 0.0011771700000000, -0.0199770600000000, 0.0184622200000000 ] - [ -0.0029821300000000, 0.0134619200000000, 0.0221125200000000 ] - [ 0.0072938700000000, 0.0070395100000000, -0.0021412400000000 ] - [ -0.0029790200000000, 0.0006393100000000, -0.0262796500000000 ] - [ -0.0035908600000000, -0.0069420000000000, -0.0021310000000000 ] - [ 0.0009593700000000, -0.0106709300000000, -0.0018920100000000 ] - [ 0.0009903500000000, -0.0034458100000000, -0.0023921600000000 ] - [ -0.0014407900000000, -0.0070385000000000, -0.0021434700000000 ] - [ 0.0007546600000000, -0.0084503200000000, -0.0022325900000000 ] - [ 0.0007592500000000, -0.0056273300000000, -0.0020548400000000 ] - [ -0.0004680600000000, 0.0067671400000000, -0.0021711200000000 ] - [ 0.0010487600000000, 0.0070399400000000, -0.0021402700000000 ] - [ -0.0004412300000000, 0.0073313800000000, -0.0021122000000000 ] - [ -0.0003750100000000, 0.0068232000000000, -0.0020371900000000 ] - [ 0.0007692300000000, 0.0070390800000000, -0.0021425700000000 ] - [ -0.0003709400000000, 0.0072569300000000, -0.0022478100000000 ] - [ -0.0044062300000000, -0.0070483500000000, -0.0021345700000000 ] - [ 0.0023730700000000, -0.0053438900000000, -0.0020177400000000 ] - [ 0.0023742800000000, -0.0087292600000000, -0.0022668700000000 ] - [ -0.0076631900000000, -0.0070404900000000, -0.0021468300000000 ] - [ 0.0038080000000000, -0.0045062000000000, -0.0013280100000000 ] - [ 0.0037982400000000, -0.0095649600000000, -0.0029599900000000 ] - [ 0.0088434800000000, 0.0004495800000000, -0.0011909800000000 ] - [ -0.0025391400000000, 0.0041812500000000, -0.0013545400000000 ] - [ -0.0025236300000000, -0.0032627500000000, -0.0009709000000000 ] - [ 0.0028987800000000, 0.0004465800000000, -0.0011639800000000 ] - [ -0.0013567600000000, 0.0020567900000000, -0.0005164100000000 ] - [ -0.0013594900000000, -0.0011737000000000, -0.0018093700000000 ] - [ 0.0193327700000000, 0.0089074000000000, 0.0004506600000000 ] - [ -0.0057202600000000, 0.0068026200000000, 0.0018942900000000 ] - [ -0.0057264000000000, 0.0111140900000000, -0.0010030700000000 ] - [ 0.0151759200000000, 0.0089679400000000, 0.0004247800000000 ] - [ -0.0070549400000000, 0.0082793000000000, 0.0005133300000000 ] - [ -0.0070496600000000, 0.0096408600000000, 0.0003686700000000 ] - [ 0.0017248000000000, -0.0086068500000000, 0.0007740000000000 ] - [ -0.0024300800000000, -0.0089559800000000, 0.0004395000000000 ] - [ 0.0016657600000000, -0.0093281900000000, 0.0001039900000000 ] - [ 0.0006692000000000, -0.0083316600000000, 0.0013627600000000 ] - [ -0.0013314600000000, -0.0089593700000000, 0.0004388300000000 ] - [ 0.0006616700000000, -0.0095844500000000, -0.0004861600000000 ] - [ 0.0163857900000000, -0.0000140500000000, -0.0058957700000000 ] - [ -0.0038804200000000, -0.0005106700000000, 0.0020579400000000 ] - [ 0.0153247000000000, -0.0006411200000000, 0.0105777800000000 ] - [ 0.0008746700000000, -0.0000772000000000, 0.0070865900000000 ] - [ -0.0018533000000000, -0.0005101100000000, 0.0020602700000000 ] - [ 0.0008913700000000, -0.0009416100000000, -0.0029508400000000 ] - [ 0.0107333300000000, -0.0100358400000000, 0.0037763600000000 ] - [ -0.0037374700000000, -0.0004371000000000, -0.0011583600000000 ] - [ 0.0098609500000000, 0.0090185200000000, -0.0066376400000000 ] - [ 0.0011923200000000, 0.0065963800000000, -0.0051764100000000 ] - [ -0.0021406500000000, -0.0004362100000000, -0.0011595300000000 ] - [ 0.0011809400000000, -0.0074243800000000, 0.0028335800000000 ] - [ 0.0051220900000000, 0.0004956500000000, 0.0020326300000000 ] - [ -0.0013660900000000, 0.0016339900000000, 0.0015544400000000 ] - [ -0.0013634800000000, -0.0006034200000000, 0.0025645200000000 ] - [ 0.0015053900000000, 0.0005076100000000, 0.0020751900000000 ] - [ -0.0006196500000000, 0.0007744600000000, 0.0018139400000000 ] - [ -0.0006291000000000, 0.0002465100000000, 0.0023154200000000 ] - [ 0.0009957500000000, 0.0004335600000000, -0.0011617200000000 ] - [ -0.0005292600000000, -0.0002671800000000, -0.0017303300000000 ] - [ -0.0005314300000000, 0.0011364400000000, -0.0005922300000000 ] - [ 0.0013897200000000, 0.0004334500000000, -0.0011604100000000 ] - [ -0.0006495500000000, -0.0002931300000000, -0.0018008100000000 ] - [ -0.0006482600000000, 0.0011619000000000, -0.0005236200000000 ] - [ 0.0008886900000000, 0.0089379800000000, 0.0004445000000000 ] - [ -0.0003605500000000, 0.0095909200000000, 0.0004477000000000 ] - [ -0.0003739900000000, 0.0083287900000000, 0.0004292900000000 ] - [ 0.0006438400000000, 0.0089572700000000, 0.0004362200000000 ] - [ -0.0003196700000000, 0.0093156900000000, 0.0004872900000000 ] - [ -0.0003225500000000, 0.0086020800000000, 0.0003890700000000 ] - [ 0.0016805100000000, -0.0126737600000000, 0.0002610600000000 ] - [ -0.0028764600000000, -0.0089609800000000, 0.0004384700000000 ] - [ 0.0016636000000000, -0.0052548200000000, 0.0006094600000000 ] - [ 0.0018462700000000, -0.0144951500000000, 0.0009501300000000 ] - [ -0.0034976800000000, -0.0089614900000000, 0.0004370800000000 ] - [ 0.0018428700000000, -0.0034578600000000, -0.0000699100000000 ] - [ 0.0001958200000000, -0.0005103300000000, 0.0021227800000000 ] - [ -0.0003535700000000, -0.0005108700000000, 0.0020613600000000 ] - [ 0.0001918400000000, -0.0005162000000000, 0.0019954200000000 ] - [ 0.0001563300000000, -0.0005040100000000, 0.0020669000000000 ] - [ -0.0003262800000000, -0.0005108000000000, 0.0020635900000000 ] - [ 0.0001543400000000, -0.0005182200000000, 0.0020611300000000 ] - [ 0.0002520200000000, -0.0007109900000000, -0.0013576800000000 ] - [ -0.0005063500000000, -0.0004405300000000, -0.0011613800000000 ] - [ 0.0002466400000000, -0.0001780300000000, -0.0009588300000000 ] - [ 0.0002089800000000, -0.0006325800000000, -0.0013439700000000 ] - [ -0.0004062500000000, -0.0004398700000000, -0.0011617800000000 ] - [ 0.0002075400000000, -0.0002485500000000, -0.0009796700000000 ] - [ 0.0016958400000000, 0.0005095500000000, 0.0020669500000000 ] - [ -0.0008175300000000, -0.0001029900000000, 0.0019600600000000 ] - [ -0.0008172200000000, 0.0011187000000000, 0.0021672700000000 ] - [ 0.0009275000000000, 0.0005107400000000, 0.0020605500000000 ] - [ -0.0004361100000000, 0.0001796600000000, 0.0022989100000000 ] - [ -0.0004353900000000, 0.0008388500000000, 0.0018246000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0753938300000000, 0.0278933400000000 ] - [ 0.0005757500000000, -0.0030610500000000, -0.0003148800000000 ] - [ -0.0005757500000000, -0.0030610500000000, -0.0003148800000000 ] - [ 0.0000000000000000, -0.0019155200000000, 0.0021827500000000 ] - [ 0.0010028600000000, -0.0001030800000000, 0.0018107900000000 ] - [ -0.0010028600000000, -0.0001030800000000, 0.0018107900000000 ] - [ -0.0059186900000000, -0.0041486100000000, 0.0059155300000000 ] - [ 0.0000000000000000, -0.0034522300000000, 0.0013520900000000 ] - [ 0.0059186900000000, -0.0041486100000000, 0.0059155300000000 ] - [ -0.0074228000000000, -0.0041686500000000, -0.0082564200000000 ] - [ 0.0000000000000000, -0.0034521000000000, -0.0007027600000000 ] - [ 0.0074228000000000, -0.0041686500000000, -0.0082564200000000 ] - [ 0.0000000000000000, 0.0050798200000000, 0.0013531900000000 ] - [ -0.0003160800000000, 0.0035177900000000, 0.0011991800000000 ] - [ 0.0003160800000000, 0.0035177900000000, 0.0011991800000000 ] - [ 0.0000000000000000, 0.0050870300000000, -0.0011888000000000 ] - [ -0.0002216000000000, 0.0035182400000000, -0.0004032600000000 ] - [ 0.0002216000000000, 0.0035182400000000, -0.0004032600000000 ] - [ 0.0015228400000000, 0.0019876100000000, 0.0010741000000000 ] - [ 0.0000000000000000, -0.0000211500000000, 0.0009648500000000 ] - [ -0.0015228400000000, 0.0019876100000000, 0.0010741000000000 ] - [ 0.0010341600000000, 0.0002456400000000, 0.0014354600000000 ] - [ 0.0000000000000000, -0.0004873700000000, 0.0012573800000000 ] - [ -0.0010341600000000, 0.0002456400000000, 0.0014354600000000 ] - [ 0.0161365600000000, 0.0006188500000000, -0.0112431600000000 ] - [ 0.0000000000000000, 0.0062570400000000, -0.0021023800000000 ] - [ -0.0161365600000000, 0.0006188500000000, -0.0112431600000000 ] - [ 0.0029084000000000, 0.0080757800000000, 0.0078195100000000 ] - [ 0.0000000000000000, 0.0057550500000000, -0.0025440100000000 ] - [ -0.0029084000000000, 0.0080757800000000, 0.0078195100000000 ] - [ 0.0000000000000000, 0.0268092600000000, -0.0046105800000000 ] - [ -0.0047285500000000, -0.0078888600000000, -0.0010791200000000 ] - [ 0.0047285500000000, -0.0078888600000000, -0.0010791200000000 ] - [ 0.0000000000000000, -0.0063730700000000, -0.0025171900000000 ] - [ -0.0003741900000000, -0.0070112400000000, -0.0026430000000000 ] - [ 0.0003741900000000, -0.0070112400000000, -0.0026430000000000 ] - [ -0.0024286200000000, 0.0120142100000000, -0.0021042800000000 ] - [ 0.0000000000000000, 0.0090046800000000, -0.0014713200000000 ] - [ 0.0024286200000000, 0.0120142100000000, -0.0021042800000000 ] - [ -0.0004747000000000, 0.0084641000000000, -0.0020833800000000 ] - [ 0.0000000000000000, 0.0079702700000000, -0.0020654500000000 ] - [ 0.0004747000000000, 0.0084641000000000, -0.0020833800000000 ] - [ 0.0000000000000000, 0.0013209400000000, -0.0032826500000000 ] - [ 0.0017026400000000, -0.0061640800000000, -0.0024872500000000 ] - [ -0.0017026400000000, -0.0061640800000000, -0.0024872500000000 ] - [ 0.0000000000000000, -0.0034039500000000, 0.0010386600000000 ] - [ 0.0018724300000000, -0.0053742300000000, -0.0024985200000000 ] - [ -0.0018724300000000, -0.0053742300000000, -0.0024985200000000 ] - [ 0.0000000000000000, 0.0284326200000000, -0.0237438400000000 ] - [ 0.0014073400000000, 0.0031850300000000, -0.0006687800000000 ] - [ -0.0014073400000000, 0.0031850300000000, -0.0006687800000000 ] - [ 0.0000000000000000, 0.0028434300000000, -0.0031506600000000 ] - [ 0.0004475700000000, 0.0019615300000000, -0.0019352300000000 ] - [ -0.0004475700000000, 0.0019615300000000, -0.0019352300000000 ] - [ 0.0000000000000000, 0.0089143700000000, 0.0112093800000000 ] - [ -0.0005886300000000, 0.0095393600000000, 0.0002352100000000 ] - [ 0.0005886300000000, 0.0095393600000000, 0.0002352100000000 ] - [ 0.0000000000000000, 0.0083381100000000, -0.0010201400000000 ] - [ -0.0024715200000000, 0.0086452400000000, -0.0000154200000000 ] - [ 0.0024715200000000, 0.0086452400000000, -0.0000154200000000 ] - [ 0.0079775500000000, -0.0131193400000000, 0.0010266000000000 ] - [ 0.0000000000000000, -0.0098968600000000, 0.0010768000000000 ] - [ -0.0079775500000000, -0.0131193400000000, 0.0010266000000000 ] - [ 0.0006729900000000, -0.0093544400000000, -0.0000158400000000 ] - [ 0.0000000000000000, -0.0092927800000000, 0.0004961300000000 ] - [ -0.0006729900000000, -0.0093544400000000, -0.0000158400000000 ] - [ 0.0071493600000000, 0.0075054600000000, 0.0020251200000000 ] - [ 0.0000000000000000, 0.0003983400000000, 0.0030356200000000 ] - [ -0.0071493600000000, 0.0075054600000000, 0.0020251200000000 ] - [ -0.0012382600000000, 0.0001694800000000, 0.0023413800000000 ] - [ 0.0000000000000000, -0.0002165000000000, 0.0020453100000000 ] - [ 0.0012382600000000, 0.0001694800000000, 0.0023413800000000 ] - [ -0.0025419100000000, 0.0130665800000000, -0.0009838600000000 ] - [ 0.0000000000000000, 0.0011265400000000, -0.0010043200000000 ] - [ 0.0025419100000000, 0.0130665800000000, -0.0009838600000000 ] - [ 0.0004014700000000, 0.0053986000000000, -0.0028353800000000 ] - [ 0.0000000000000000, 0.0015032700000000, -0.0012663400000000 ] - [ -0.0004014700000000, 0.0053986000000000, -0.0028353800000000 ] - [ 0.0000000000000000, -0.0083664200000000, -0.0052861000000000 ] - [ 0.0007735200000000, 0.0013217900000000, 0.0006791000000000 ] - [ -0.0007735200000000, 0.0013217900000000, 0.0006791000000000 ] - [ 0.0000000000000000, -0.0002111100000000, 0.0055867600000000 ] - [ 0.0009050100000000, 0.0003965300000000, 0.0032545000000000 ] - [ -0.0009050100000000, 0.0003965300000000, 0.0032545000000000 ] - [ 0.0000000000000000, -0.0028982600000000, -0.0026327200000000 ] - [ -0.0002159900000000, -0.0012627200000000, -0.0011692100000000 ] - [ 0.0002159900000000, -0.0012627200000000, -0.0011692100000000 ] - [ 0.0000000000000000, -0.0026823900000000, -0.0021369000000000 ] - [ -0.0003122100000000, -0.0012924500000000, -0.0013190800000000 ] - [ 0.0003122100000000, -0.0012924500000000, -0.0013190800000000 ] - [ 0.0000000000000000, 0.0036011000000000, 0.0021138300000000 ] - [ 0.0015743900000000, 0.0077430400000000, 0.0008891300000000 ] - [ -0.0015743900000000, 0.0077430400000000, 0.0008891300000000 ] - [ 0.0000000000000000, 0.0077574800000000, 0.0000465600000000 ] - [ 0.0001705900000000, 0.0084030000000000, 0.0004287600000000 ] - [ -0.0001705900000000, 0.0084030000000000, 0.0004287600000000 ] - [ -0.0027048000000000, -0.0097783400000000, 0.0017408200000000 ] - [ 0.0000000000000000, -0.0088373500000000, 0.0002745600000000 ] - [ 0.0027048000000000, -0.0097783400000000, 0.0017408200000000 ] - [ -0.0015338100000000, -0.0112791900000000, 0.0003878800000000 ] - [ 0.0000000000000000, -0.0091102500000000, 0.0001813700000000 ] - [ 0.0015338100000000, -0.0112791900000000, 0.0003878800000000 ] - [ 0.0003430400000000, -0.0018367400000000, 0.0004825800000000 ] - [ 0.0000000000000000, -0.0012911500000000, 0.0009308300000000 ] - [ -0.0003430400000000, -0.0018367400000000, 0.0004825800000000 ] - [ 0.0000551900000000, -0.0010540300000000, 0.0021542400000000 ] - [ 0.0000000000000000, -0.0009039300000000, 0.0020642700000000 ] - [ -0.0000551900000000, -0.0010540300000000, 0.0021542400000000 ] - [ 0.0001751400000000, -0.0038153400000000, 0.0002217200000000 ] - [ 0.0000000000000000, -0.0024211700000000, -0.0006378200000000 ] - [ -0.0001751400000000, -0.0038153400000000, 0.0002217200000000 ] - [ -0.0000819300000000, -0.0022670000000000, -0.0012847700000000 ] - [ 0.0000000000000000, -0.0016969400000000, -0.0012813400000000 ] - [ 0.0000819300000000, -0.0022670000000000, -0.0012847700000000 ] - [ 0.0000000000000000, -0.0024145200000000, 0.0002487800000000 ] - [ -0.0004739700000000, -0.0003304200000000, 0.0026479200000000 ] - [ 0.0004739700000000, -0.0003304200000000, 0.0026479200000000 ] - [ 0.0000000000000000, -0.0005621600000000, 0.0037021600000000 ] - [ -0.0002849300000000, 0.0000827900000000, 0.0023666200000000 ] - [ 0.0002849300000000, 0.0000827900000000, 0.0023666200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0809762600000000, -0.0274915600000000 ] - [ -0.0006359100000000, 0.0065798200000000, 0.0019123800000000 ] - [ 0.0006359100000000, 0.0065798200000000, 0.0019123800000000 ] - [ 0.0000000000000000, 0.0054323600000000, -0.0005753600000000 ] - [ -0.0010090200000000, 0.0036188500000000, -0.0002045800000000 ] - [ 0.0010090200000000, 0.0036188500000000, -0.0002045800000000 ] - [ 0.0059740500000000, 0.0006859000000000, -0.0043494700000000 ] - [ 0.0000000000000000, -0.0000423900000000, 0.0002517500000000 ] - [ -0.0059740500000000, 0.0006859000000000, -0.0043494700000000 ] - [ 0.0074683500000000, 0.0006657200000000, 0.0099270800000000 ] - [ 0.0000000000000000, -0.0000421100000000, 0.0023169300000000 ] - [ -0.0074683500000000, 0.0006657200000000, 0.0099270800000000 ] - [ 0.0000000000000000, -0.0015854800000000, 0.0002471600000000 ] - [ 0.0003182800000000, -0.0000186900000000, 0.0004028200000000 ] - [ -0.0003182800000000, -0.0000186900000000, 0.0004028200000000 ] - [ 0.0000000000000000, -0.0015782700000000, 0.0028023500000000 ] - [ 0.0002238100000000, -0.0000183200000000, 0.0020157800000000 ] - [ -0.0002238100000000, -0.0000183200000000, 0.0020157800000000 ] - [ -0.0015065900000000, -0.0054869600000000, 0.0005229200000000 ] - [ 0.0000000000000000, -0.0034951700000000, 0.0006396100000000 ] - [ 0.0015065900000000, -0.0054869600000000, 0.0005229200000000 ] - [ -0.0010285100000000, -0.0037595500000000, 0.0001682600000000 ] - [ 0.0000000000000000, -0.0030251600000000, 0.0003451900000000 ] - [ 0.0010285100000000, -0.0037595500000000, 0.0001682600000000 ] - [ -0.0161098200000000, 0.0133741300000000, 0.0069371700000000 ] - [ 0.0000000000000000, 0.0078128000000000, -0.0021795500000000 ] - [ 0.0161098200000000, 0.0133741300000000, 0.0069371700000000 ] - [ -0.0028919500000000, 0.0059449600000000, -0.0121258300000000 ] - [ 0.0000000000000000, 0.0083215400000000, -0.0017424400000000 ] - [ 0.0028919500000000, 0.0059449600000000, -0.0121258300000000 ] - [ 0.0000000000000000, -0.0414594700000000, 0.0005353800000000 ] - [ 0.0047615100000000, -0.0061792800000000, -0.0032218400000000 ] - [ -0.0047615100000000, -0.0061792800000000, -0.0032218400000000 ] - [ 0.0000000000000000, -0.0076988900000000, -0.0017632900000000 ] - [ 0.0003721700000000, -0.0070574100000000, -0.0016353800000000 ] - [ -0.0003721700000000, -0.0070574100000000, -0.0016353800000000 ] - [ 0.0024277600000000, 0.0020453900000000, -0.0021804600000000 ] - [ 0.0000000000000000, 0.0050667300000000, -0.0028166600000000 ] - [ -0.0024277600000000, 0.0020453900000000, -0.0021804600000000 ] - [ 0.0004768900000000, 0.0056136000000000, -0.0022016400000000 ] - [ 0.0000000000000000, 0.0061046700000000, -0.0022203700000000 ] - [ -0.0004768900000000, 0.0056136000000000, -0.0022016400000000 ] - [ 0.0000000000000000, -0.0153999000000000, -0.0010498800000000 ] - [ -0.0016984800000000, -0.0079265900000000, -0.0018007300000000 ] - [ 0.0016984800000000, -0.0079265900000000, -0.0018007300000000 ] - [ 0.0000000000000000, -0.0107154600000000, -0.0052688100000000 ] - [ -0.0018769300000000, -0.0087225300000000, -0.0017774100000000 ] - [ 0.0018769300000000, -0.0087225300000000, -0.0017774100000000 ] - [ 0.0000000000000000, -0.0291878100000000, 0.0225652600000000 ] - [ -0.0014160400000000, -0.0023246300000000, -0.0016538300000000 ] - [ 0.0014160400000000, -0.0023246300000000, -0.0016538300000000 ] - [ 0.0000000000000000, -0.0019863300000000, 0.0008301800000000 ] - [ -0.0004453100000000, -0.0010994600000000, -0.0003883400000000 ] - [ 0.0004453100000000, -0.0010994600000000, -0.0003883400000000 ] - [ 0.0000000000000000, 0.0092699800000000, -0.0105797200000000 ] - [ 0.0005998600000000, 0.0083859400000000, 0.0006391800000000 ] - [ -0.0005998600000000, 0.0083859400000000, 0.0006391800000000 ] - [ 0.0000000000000000, 0.0096032500000000, 0.0018431800000000 ] - [ 0.0024903800000000, 0.0092886000000000, 0.0008930100000000 ] - [ -0.0024903800000000, 0.0092886000000000, 0.0008930100000000 ] - [ -0.0080352600000000, -0.0047644300000000, -0.0001578500000000 ] - [ 0.0000000000000000, -0.0080203600000000, -0.0002064500000000 ] - [ 0.0080352600000000, -0.0047644300000000, -0.0001578500000000 ] - [ -0.0006744900000000, -0.0085716300000000, 0.0008909800000000 ] - [ 0.0000000000000000, -0.0086287100000000, 0.0003791400000000 ] - [ 0.0006744900000000, -0.0085716300000000, 0.0008909800000000 ] - [ -0.0070479100000000, -0.0085878100000000, 0.0022057300000000 ] - [ 0.0000000000000000, -0.0014165600000000, 0.0010950300000000 ] - [ 0.0070479100000000, -0.0085878100000000, 0.0022057300000000 ] - [ 0.0012368700000000, -0.0012009900000000, 0.0017564900000000 ] - [ 0.0000000000000000, -0.0008054200000000, 0.0020789600000000 ] - [ -0.0012368700000000, -0.0012009900000000, 0.0017564900000000 ] - [ 0.0024885500000000, -0.0139602100000000, -0.0013503300000000 ] - [ 0.0000000000000000, -0.0020078300000000, -0.0013227300000000 ] - [ -0.0024885500000000, -0.0139602100000000, -0.0013503300000000 ] - [ -0.0004078300000000, -0.0063007000000000, 0.0005090600000000 ] - [ 0.0000000000000000, -0.0023914700000000, -0.0010555100000000 ] - [ 0.0004078300000000, -0.0063007000000000, 0.0005090600000000 ] - [ 0.0000000000000000, 0.0095895700000000, 0.0095251600000000 ] - [ -0.0007724500000000, -0.0003163300000000, 0.0034614500000000 ] - [ 0.0007724500000000, -0.0003163300000000, 0.0034614500000000 ] - [ 0.0000000000000000, 0.0012395500000000, -0.0014747600000000 ] - [ -0.0009124100000000, 0.0006246700000000, 0.0008630200000000 ] - [ 0.0009124100000000, 0.0006246700000000, 0.0008630200000000 ] - [ 0.0000000000000000, 0.0037883600000000, 0.0003264300000000 ] - [ 0.0002135900000000, 0.0021467900000000, -0.0011487400000000 ] - [ -0.0002135900000000, 0.0021467900000000, -0.0011487400000000 ] - [ 0.0000000000000000, 0.0035561400000000, -0.0001942600000000 ] - [ 0.0003115200000000, 0.0021763900000000, -0.0010008900000000 ] - [ -0.0003115200000000, 0.0021763900000000, -0.0010008900000000 ] - [ 0.0000000000000000, 0.0143020100000000, -0.0012452000000000 ] - [ -0.0015850100000000, 0.0101784100000000, -0.0000144800000000 ] - [ 0.0015850100000000, 0.0101784100000000, -0.0000144800000000 ] - [ 0.0000000000000000, 0.0101616100000000, 0.0008334000000000 ] - [ -0.0001712300000000, 0.0095153000000000, 0.0004484800000000 ] - [ 0.0001712300000000, 0.0095153000000000, 0.0004484800000000 ] - [ 0.0026997200000000, -0.0081319100000000, -0.0008426300000000 ] - [ 0.0000000000000000, -0.0090729800000000, 0.0006045900000000 ] - [ -0.0026997200000000, -0.0081319100000000, -0.0008426300000000 ] - [ 0.0015298100000000, -0.0066093500000000, 0.0004858400000000 ] - [ 0.0000000000000000, -0.0088021800000000, 0.0006941300000000 ] - [ -0.0015298100000000, -0.0066093500000000, 0.0004858400000000 ] - [ -0.0003449800000000, 0.0008225700000000, 0.0036497400000000 ] - [ 0.0000000000000000, 0.0002746600000000, 0.0032002600000000 ] - [ 0.0003449800000000, 0.0008225700000000, 0.0036497400000000 ] - [ -0.0000569400000000, 0.0000342700000000, 0.0019685100000000 ] - [ 0.0000000000000000, -0.0001149300000000, 0.0020619700000000 ] - [ 0.0000569400000000, 0.0000342700000000, 0.0019685100000000 ] - [ -0.0001770300000000, 0.0029462000000000, -0.0025482200000000 ] - [ 0.0000000000000000, 0.0015551000000000, -0.0016871100000000 ] - [ 0.0001770300000000, 0.0029462000000000, -0.0025482200000000 ] - [ 0.0000810600000000, 0.0013952200000000, -0.0010349300000000 ] - [ 0.0000000000000000, 0.0008262000000000, -0.0010395900000000 ] - [ -0.0000810600000000, 0.0013952200000000, -0.0010349300000000 ] - [ 0.0000000000000000, 0.0034100600000000, 0.0038155400000000 ] - [ 0.0004719200000000, 0.0013544300000000, 0.0014672300000000 ] - [ -0.0004719200000000, 0.0013544300000000, 0.0014672300000000 ] - [ 0.0000000000000000, 0.0015871400000000, 0.0004265000000000 ] - [ 0.0002833600000000, 0.0009390800000000, 0.0017600100000000 ] - [ -0.0002833600000000, 0.0009390800000000, 0.0017600100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0294389500000000, -0.0938531600000000 ] - [ 0.0000395300000000, 0.0006398800000000, -0.0091210300000000 ] - [ -0.0000395300000000, 0.0006398800000000, -0.0091210300000000 ] - [ 0.0000000000000000, 0.0031227600000000, 0.0106446100000000 ] - [ -0.0005176900000000, 0.0027616400000000, 0.0058728500000000 ] - [ 0.0005176900000000, 0.0027616400000000, 0.0058728500000000 ] - [ -0.0016950800000000, 0.0073094500000000, 0.0054653800000000 ] - [ 0.0000000000000000, -0.0002448300000000, 0.0011029000000000 ] - [ 0.0016950800000000, 0.0073094500000000, 0.0054653800000000 ] - [ 0.0047528700000000, -0.0069056500000000, 0.0054799100000000 ] - [ 0.0000000000000000, -0.0023021400000000, 0.0011038400000000 ] - [ -0.0047528700000000, -0.0069056500000000, 0.0054799100000000 ] - [ 0.0000000000000000, -0.0002366900000000, 0.0010895300000000 ] - [ 0.0000559400000000, 0.0005463300000000, 0.0009213100000000 ] - [ -0.0000559400000000, 0.0005463300000000, 0.0009213100000000 ] - [ 0.0000000000000000, 0.0023084800000000, 0.0010873100000000 ] - [ 0.0000941300000000, 0.0021520500000000, 0.0009215100000000 ] - [ -0.0000941300000000, 0.0021520500000000, 0.0009215100000000 ] - [ -0.0002033100000000, -0.0020287600000000, -0.0031660400000000 ] - [ 0.0000000000000000, -0.0019167800000000, -0.0016711500000000 ] - [ 0.0002033100000000, -0.0020287600000000, -0.0031660400000000 ] - [ -0.0004870400000000, -0.0023842500000000, 0.0042805800000000 ] - [ 0.0000000000000000, -0.0022091800000000, 0.0030835100000000 ] - [ 0.0004870400000000, -0.0023842500000000, 0.0042805800000000 ] - [ -0.0229189800000000, -0.0098171400000000, 0.0193543500000000 ] - [ 0.0000000000000000, 0.0095318700000000, -0.0000525800000000 ] - [ 0.0229189800000000, -0.0098171400000000, 0.0193543500000000 ] - [ 0.0064479400000000, 0.0115915200000000, 0.0153709900000000 ] - [ 0.0000000000000000, 0.0055429500000000, -0.0029666400000000 ] - [ -0.0064479400000000, 0.0115915200000000, 0.0153709900000000 ] - [ 0.0000000000000000, -0.0221547000000000, -0.0182526100000000 ] - [ 0.0022840500000000, -0.0068573100000000, -0.0050466500000000 ] - [ -0.0022840500000000, -0.0068573100000000, -0.0050466500000000 ] - [ 0.0000000000000000, -0.0061443000000000, 0.0005686800000000 ] - [ -0.0002398400000000, -0.0066169800000000, -0.0006355900000000 ] - [ 0.0002398400000000, -0.0066169800000000, -0.0006355900000000 ] - [ 0.0005217400000000, 0.0057038600000000, -0.0030372400000000 ] - [ 0.0000000000000000, 0.0065753600000000, -0.0028692200000000 ] - [ -0.0005217400000000, 0.0057038600000000, -0.0030372400000000 ] - [ 0.0000126900000000, 0.0068414400000000, -0.0015624300000000 ] - [ 0.0000000000000000, 0.0068592000000000, -0.0016301300000000 ] - [ -0.0000126900000000, 0.0068414400000000, -0.0015624300000000 ] - [ 0.0000000000000000, -0.0177277700000000, -0.0012137000000000 ] - [ -0.0023242400000000, -0.0100504200000000, -0.0010728000000000 ] - [ 0.0023242400000000, -0.0100504200000000, -0.0010728000000000 ] - [ 0.0000000000000000, -0.0001701300000000, -0.0024863300000000 ] - [ 0.0022325000000000, -0.0041808900000000, -0.0026163400000000 ] - [ -0.0022325000000000, -0.0041808900000000, -0.0026163400000000 ] - [ 0.0000000000000000, -0.0047933100000000, 0.0201113500000000 ] - [ -0.0015959100000000, 0.0009497400000000, 0.0003058400000000 ] - [ 0.0015959100000000, 0.0009497400000000, 0.0003058400000000 ] - [ 0.0000000000000000, -0.0023986700000000, -0.0038749000000000 ] - [ 0.0006896200000000, -0.0009060200000000, -0.0024029000000000 ] - [ -0.0006896200000000, -0.0009060200000000, -0.0024029000000000 ] - [ 0.0000000000000000, 0.0205772600000000, -0.0050976900000000 ] - [ 0.0052812300000000, 0.0118586600000000, 0.0017615600000000 ] - [ -0.0052812300000000, 0.0118586600000000, 0.0017615600000000 ] - [ 0.0000000000000000, 0.0038531600000000, -0.0031165900000000 ] - [ -0.0043723900000000, 0.0076036600000000, -0.0010635800000000 ] - [ 0.0043723900000000, 0.0076036600000000, -0.0010635800000000 ] - [ -0.0036636900000000, -0.0060075700000000, 0.0009018800000000 ] - [ 0.0000000000000000, -0.0083442300000000, 0.0003490200000000 ] - [ 0.0036636900000000, -0.0060075700000000, 0.0009018800000000 ] - [ -0.0000168800000000, -0.0096596500000000, -0.0002691800000000 ] - [ 0.0000000000000000, -0.0092306600000000, 0.0002968200000000 ] - [ 0.0000168800000000, -0.0096596500000000, -0.0002691800000000 ] - [ 0.0075603900000000, 0.0008238800000000, 0.0075181600000000 ] - [ 0.0000000000000000, 0.0005446300000000, 0.0049157500000000 ] - [ -0.0075603900000000, 0.0008238800000000, 0.0075181600000000 ] - [ 0.0012973800000000, -0.0032227100000000, -0.0073257300000000 ] - [ 0.0000000000000000, -0.0016500500000000, -0.0008465000000000 ] - [ -0.0012973800000000, -0.0032227100000000, -0.0073257300000000 ] - [ -0.0025277700000000, 0.0015013300000000, 0.0053628500000000 ] - [ 0.0000000000000000, -0.0022737600000000, 0.0006335600000000 ] - [ 0.0025277700000000, 0.0015013300000000, 0.0053628500000000 ] - [ -0.0007307300000000, 0.0029333300000000, -0.0064498300000000 ] - [ 0.0000000000000000, 0.0004721600000000, -0.0028160600000000 ] - [ 0.0007307300000000, 0.0029333300000000, -0.0064498300000000 ] - [ 0.0000000000000000, -0.0096043400000000, 0.0131865400000000 ] - [ 0.0007486500000000, -0.0014618700000000, 0.0045077400000000 ] - [ -0.0007486500000000, -0.0014618700000000, 0.0045077400000000 ] - [ 0.0000000000000000, 0.0023480200000000, -0.0019164400000000 ] - [ -0.0007307200000000, 0.0014253500000000, 0.0003959900000000 ] - [ 0.0007307200000000, 0.0014253500000000, 0.0003959900000000 ] - [ 0.0000000000000000, 0.0042362800000000, 0.0028283400000000 ] - [ 0.0004317100000000, 0.0023172400000000, 0.0003150900000000 ] - [ -0.0004317100000000, 0.0023172400000000, 0.0003150900000000 ] - [ 0.0000000000000000, -0.0009938500000000, -0.0035087900000000 ] - [ -0.0002780100000000, -0.0005046000000000, -0.0025633900000000 ] - [ 0.0002780100000000, -0.0005046000000000, -0.0025633900000000 ] - [ 0.0000000000000000, 0.0102977700000000, -0.0006607200000000 ] - [ -0.0005980200000000, 0.0090331900000000, 0.0003117600000000 ] - [ 0.0005980200000000, 0.0090331900000000, 0.0003117600000000 ] - [ 0.0000000000000000, 0.0093749300000000, 0.0004788600000000 ] - [ 0.0000577200000000, 0.0092011100000000, 0.0004253300000000 ] - [ -0.0000577200000000, 0.0092011100000000, 0.0004253300000000 ] - [ 0.0033226800000000, -0.0052888400000000, 0.0018525200000000 ] - [ 0.0000000000000000, -0.0083626900000000, 0.0011677000000000 ] - [ -0.0033226800000000, -0.0052888400000000, 0.0018525200000000 ] - [ -0.0014647500000000, -0.0127061500000000, -0.0003502800000000 ] - [ 0.0000000000000000, -0.0096363800000000, -0.0002327300000000 ] - [ 0.0014647500000000, -0.0127061500000000, -0.0003502800000000 ] - [ 0.0001242400000000, 0.0001655600000000, 0.0033891800000000 ] - [ 0.0000000000000000, 0.0000175200000000, 0.0028972700000000 ] - [ -0.0001242400000000, 0.0001655600000000, 0.0033891800000000 ] - [ -0.0000979400000000, -0.0008255700000000, 0.0013613200000000 ] - [ 0.0000000000000000, -0.0007607300000000, 0.0015337300000000 ] - [ 0.0000979400000000, -0.0008255700000000, 0.0013613200000000 ] - [ -0.0002705200000000, 0.0002616900000000, -0.0011775900000000 ] - [ 0.0000000000000000, -0.0002042500000000, -0.0009626000000000 ] - [ 0.0002705200000000, 0.0002616900000000, -0.0011775900000000 ] - [ 0.0001875200000000, 0.0002606500000000, -0.0015153300000000 ] - [ 0.0000000000000000, 0.0000966000000000, -0.0014489000000000 ] - [ -0.0001875200000000, 0.0002606500000000, -0.0015153300000000 ] - [ 0.0000000000000000, -0.0011098900000000, 0.0049551400000000 ] - [ -0.0002811000000000, -0.0003676400000000, 0.0039951100000000 ] - [ 0.0002811000000000, -0.0003676400000000, 0.0039951100000000 ] - [ 0.0000000000000000, 0.0020969900000000, -0.0029276100000000 ] - [ 0.0001804400000000, 0.0014976600000000, -0.0005099700000000 ] - [ -0.0001804400000000, 0.0014976600000000, -0.0005099700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0259316100000000, 0.0958588100000000 ] - [ -0.0000643100000000, 0.0028667200000000, 0.0107479400000000 ] - [ 0.0000643100000000, 0.0028667200000000, 0.0107479400000000 ] - [ 0.0000000000000000, 0.0003640100000000, -0.0090466100000000 ] - [ 0.0005248100000000, 0.0007455300000000, -0.0042790800000000 ] - [ -0.0005248100000000, 0.0007455300000000, -0.0042790800000000 ] - [ 0.0017176800000000, -0.0108735100000000, -0.0038829200000000 ] - [ 0.0000000000000000, -0.0032640000000000, 0.0005001900000000 ] - [ -0.0017176800000000, -0.0108735100000000, -0.0038829200000000 ] - [ -0.0047377400000000, 0.0033601700000000, -0.0038685300000000 ] - [ 0.0000000000000000, -0.0012013000000000, 0.0005014200000000 ] - [ 0.0047377400000000, 0.0033601700000000, -0.0038685300000000 ] - [ 0.0000000000000000, 0.0037541600000000, 0.0005169900000000 ] - [ -0.0000559700000000, 0.0029653100000000, 0.0006831800000000 ] - [ 0.0000559700000000, 0.0029653100000000, 0.0006831800000000 ] - [ 0.0000000000000000, 0.0012016100000000, 0.0005149500000000 ] - [ -0.0000938700000000, 0.0013552900000000, 0.0006832800000000 ] - [ 0.0000938700000000, 0.0013552900000000, 0.0006832800000000 ] - [ 0.0002072500000000, -0.0014772000000000, 0.0047805400000000 ] - [ 0.0000000000000000, -0.0015905900000000, 0.0032830400000000 ] - [ -0.0002072500000000, -0.0014772000000000, 0.0047805400000000 ] - [ 0.0004976500000000, -0.0011166600000000, -0.0026868300000000 ] - [ 0.0000000000000000, -0.0012966500000000, -0.0014862600000000 ] - [ -0.0004976500000000, -0.0011166600000000, -0.0026868300000000 ] - [ 0.0232627000000000, 0.0241371800000000, -0.0238793100000000 ] - [ 0.0000000000000000, 0.0045453400000000, -0.0042299400000000 ] - [ -0.0232627000000000, 0.0241371800000000, -0.0238793100000000 ] - [ -0.0063080100000000, 0.0025519200000000, -0.0196137500000000 ] - [ 0.0000000000000000, 0.0085389300000000, -0.0013151200000000 ] - [ 0.0063080100000000, 0.0025519200000000, -0.0196137500000000 ] - [ 0.0000000000000000, 0.0081203200000000, 0.0140806600000000 ] - [ -0.0022900700000000, -0.0072170200000000, 0.0007726300000000 ] - [ 0.0022900700000000, -0.0072170200000000, 0.0007726300000000 ] - [ 0.0000000000000000, -0.0079368600000000, -0.0048559900000000 ] - [ 0.0002398500000000, -0.0074564400000000, -0.0036528400000000 ] - [ -0.0002398500000000, -0.0074564400000000, -0.0036528400000000 ] - [ -0.0005280600000000, 0.0083801300000000, -0.0012435700000000 ] - [ 0.0000000000000000, 0.0075053500000000, -0.0014115200000000 ] - [ 0.0005280600000000, 0.0083801300000000, -0.0012435700000000 ] - [ -0.0000115500000000, 0.0072396600000000, -0.0027239500000000 ] - [ 0.0000000000000000, 0.0072202100000000, -0.0026558000000000 ] - [ 0.0000115500000000, 0.0072396600000000, -0.0027239500000000 ] - [ 0.0000000000000000, 0.0036867300000000, -0.0031128200000000 ] - [ 0.0023300600000000, -0.0040287500000000, -0.0032171200000000 ] - [ -0.0023300600000000, -0.0040287500000000, -0.0032171200000000 ] - [ 0.0000000000000000, -0.0138780600000000, -0.0018344000000000 ] - [ -0.0022319200000000, -0.0099182500000000, -0.0016671400000000 ] - [ 0.0022319200000000, -0.0099182500000000, -0.0016671400000000 ] - [ 0.0000000000000000, 0.0048923300000000, -0.0220600400000000 ] - [ 0.0015992800000000, -0.0000773700000000, -0.0026281800000000 ] - [ -0.0015992800000000, -0.0000773700000000, -0.0026281800000000 ] - [ 0.0000000000000000, 0.0032959600000000, 0.0015641100000000 ] - [ -0.0006895100000000, 0.0017839600000000, 0.0000820000000000 ] - [ 0.0006895100000000, 0.0017839600000000, 0.0000820000000000 ] - [ 0.0000000000000000, -0.0026458500000000, 0.0057163900000000 ] - [ -0.0052793800000000, 0.0060411400000000, -0.0008801200000000 ] - [ 0.0052793800000000, 0.0060411400000000, -0.0008801200000000 ] - [ 0.0000000000000000, 0.0139740000000000, 0.0038528400000000 ] - [ 0.0044076400000000, 0.0103282700000000, 0.0019480600000000 ] - [ -0.0044076400000000, 0.0103282700000000, 0.0019480600000000 ] - [ 0.0036693000000000, -0.0119104000000000, -0.0000280000000000 ] - [ 0.0000000000000000, -0.0095800800000000, 0.0005266000000000 ] - [ -0.0036693000000000, -0.0119104000000000, -0.0000280000000000 ] - [ 0.0000158500000000, -0.0082587600000000, 0.0011473400000000 ] - [ 0.0000000000000000, -0.0086896900000000, 0.0005806900000000 ] - [ -0.0000158500000000, -0.0082587600000000, 0.0011473400000000 ] - [ -0.0071346100000000, -0.0016841700000000, -0.0030818200000000 ] - [ 0.0000000000000000, -0.0015695500000000, -0.0008080300000000 ] - [ 0.0071346100000000, -0.0016841700000000, -0.0030818200000000 ] - [ -0.0013074100000000, 0.0022027200000000, 0.0114562100000000 ] - [ 0.0000000000000000, 0.0006287600000000, 0.0049690200000000 ] - [ 0.0013074100000000, 0.0022027200000000, 0.0114562100000000 ] - [ 0.0028630100000000, -0.0023692600000000, -0.0080008500000000 ] - [ 0.0000000000000000, 0.0014005900000000, -0.0029551200000000 ] - [ -0.0028630100000000, -0.0023692600000000, -0.0080008500000000 ] - [ 0.0007129300000000, -0.0038417100000000, 0.0041384500000000 ] - [ 0.0000000000000000, -0.0013534600000000, 0.0005021100000000 ] - [ -0.0007129300000000, -0.0038417100000000, 0.0041384500000000 ] - [ 0.0000000000000000, 0.0107113800000000, -0.0091565300000000 ] - [ -0.0007519300000000, 0.0024877800000000, -0.0003921400000000 ] - [ 0.0007519300000000, 0.0024877800000000, -0.0003921400000000 ] - [ 0.0000000000000000, -0.0013301800000000, 0.0060584200000000 ] - [ 0.0007346600000000, -0.0004087700000000, 0.0037360400000000 ] - [ -0.0007346600000000, -0.0004087700000000, 0.0037360400000000 ] - [ 0.0000000000000000, -0.0033679700000000, -0.0051537700000000 ] - [ -0.0004343000000000, -0.0014468300000000, -0.0026390200000000 ] - [ 0.0004343000000000, -0.0014468300000000, -0.0026390200000000 ] - [ 0.0000000000000000, 0.0018669200000000, 0.0011921600000000 ] - [ 0.0002771300000000, 0.0013827800000000, 0.0002467200000000 ] - [ -0.0002771300000000, 0.0013827800000000, 0.0002467200000000 ] - [ 0.0000000000000000, 0.0076139200000000, 0.0015340400000000 ] - [ 0.0005993800000000, 0.0088855500000000, 0.0005648000000000 ] - [ -0.0005993800000000, 0.0088855500000000, 0.0005648000000000 ] - [ 0.0000000000000000, 0.0085413500000000, 0.0003966300000000 ] - [ -0.0000586900000000, 0.0087150200000000, 0.0004521300000000 ] - [ 0.0000586900000000, 0.0087150200000000, 0.0004521300000000 ] - [ -0.0033506000000000, -0.0126407000000000, -0.0009856000000000 ] - [ 0.0000000000000000, -0.0095544100000000, -0.0002909500000000 ] - [ 0.0033506000000000, -0.0126407000000000, -0.0009856000000000 ] - [ 0.0014523600000000, -0.0052039000000000, 0.0012346400000000 ] - [ 0.0000000000000000, -0.0082749200000000, 0.0011120100000000 ] - [ -0.0014523600000000, -0.0052039000000000, 0.0012346400000000 ] - [ -0.0001242100000000, -0.0011881700000000, 0.0007311700000000 ] - [ 0.0000000000000000, -0.0010390100000000, 0.0012235100000000 ] - [ 0.0001242100000000, -0.0011881700000000, 0.0007311700000000 ] - [ 0.0000974300000000, -0.0001938300000000, 0.0027651900000000 ] - [ 0.0000000000000000, -0.0002585500000000, 0.0025921900000000 ] - [ -0.0000974300000000, -0.0001938300000000, 0.0027651900000000 ] - [ 0.0002716600000000, -0.0011394400000000, -0.0011447300000000 ] - [ 0.0000000000000000, -0.0006709600000000, -0.0013599200000000 ] - [ -0.0002716600000000, -0.0011394400000000, -0.0011447300000000 ] - [ -0.0001899600000000, -0.0011420900000000, -0.0008048200000000 ] - [ 0.0000000000000000, -0.0009749600000000, -0.0008723400000000 ] - [ 0.0001899600000000, -0.0011420900000000, -0.0008048200000000 ] - [ 0.0000000000000000, 0.0021357300000000, -0.0008170700000000 ] - [ 0.0002812500000000, 0.0013912800000000, 0.0001226500000000 ] - [ -0.0002812500000000, 0.0013912800000000, 0.0001226500000000 ] - [ 0.0000000000000000, -0.0010829500000000, 0.0070775800000000 ] - [ -0.0001819000000000, -0.0004801500000000, 0.0046413000000000 ] - [ 0.0001819000000000, -0.0004801500000000, 0.0046413000000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012388400000000, 0.0177556500000000, -0.0221905000000000 ] - [ 0.0011268200000000, -0.0144913800000000, 0.0239888200000000 ] - [ 0.0073320700000000, 0.0017469000000000, 0.0008236600000000 ] - [ -0.0029031300000000, 0.0046694400000000, 0.0071847300000000 ] - [ -0.0030577400000000, -0.0011304100000000, -0.0055713800000000 ] - [ 0.0072937100000000, 0.0017477300000000, 0.0007841700000000 ] - [ -0.0035909900000000, -0.0016176700000000, 0.0008762000000000 ] - [ 0.0009595300000000, -0.0064990800000000, -0.0014840900000000 ] - [ 0.0009903500000000, 0.0029907500000000, 0.0030896900000000 ] - [ -0.0014415600000000, -0.0017401300000000, 0.0008064600000000 ] - [ 0.0007518300000000, -0.0021177000000000, 0.0010435700000000 ] - [ 0.0007631000000000, -0.0013731000000000, 0.0005643900000000 ] - [ -0.0004584200000000, -0.0006378300000000, 0.0013080800000000 ] - [ -0.0004517200000000, 0.0042178100000000, 0.0002578900000000 ] - [ 0.0010493900000000, 0.0017707300000000, 0.0007960800000000 ] - [ -0.0003749900000000, 0.0012845200000000, 0.0008168500000000 ] - [ -0.0003715700000000, 0.0022354000000000, 0.0007923700000000 ] - [ 0.0007694900000000, 0.0017576400000000, 0.0008041900000000 ] - [ -0.0044047500000000, -0.0017272300000000, 0.0008790200000000 ] - [ 0.0023870600000000, -0.0000486000000000, 0.0031639400000000 ] - [ 0.0023586100000000, -0.0034489900000000, -0.0014896000000000 ] - [ -0.0076620700000000, -0.0017620100000000, 0.0007723400000000 ] - [ 0.0038136100000000, 0.0001317500000000, -0.0014523600000000 ] - [ 0.0037914900000000, -0.0036172400000000, 0.0030122600000000 ] - [ -0.2893950600000000, 0.0052361900000000, -0.0040957200000000 ] - [ 0.0521668700000000, 0.0066209900000000, -0.0058024800000000 ] - [ 0.0517192000000000, 0.0074140800000000, 0.0015701800000000 ] - [ -0.0014055300000000, 0.0070003500000000, -0.0021177700000000 ] - [ 0.0003646700000000, 0.0073961000000000, -0.0011587700000000 ] - [ 0.0003696800000000, 0.0066381000000000, -0.0031380700000000 ] - [ -0.0009208900000000, -0.0057210500000000, -0.0020992300000000 ] - [ -0.0009316000000000, -0.0083144000000000, -0.0022448300000000 ] - [ 0.0011202900000000, -0.0070312500000000, -0.0021421400000000 ] - [ -0.0009200000000000, -0.0059245200000000, -0.0019303300000000 ] - [ -0.0009333600000000, -0.0080997100000000, -0.0023475200000000 ] - [ 0.0011210200000000, -0.0070296500000000, -0.0021451200000000 ] - [ -0.0010944700000000, 0.0070650700000000, -0.0021342700000000 ] - [ 0.0005860000000000, 0.0075516300000000, -0.0018890400000000 ] - [ 0.0005954500000000, 0.0065657600000000, -0.0023800200000000 ] - [ -0.0010944000000000, 0.0070587900000000, -0.0021478900000000 ] - [ 0.0005906900000000, 0.0078212600000000, -0.0024060400000000 ] - [ 0.0005907100000000, 0.0062883600000000, -0.0018853900000000 ] - [ -0.0041446000000000, -0.0481231100000000, 0.0011006300000000 ] - [ -0.0037820500000000, 0.0347228300000000, -0.0054940400000000 ] - [ 0.0149345100000000, -0.0070701100000000, -0.0021589700000000 ] - [ -0.0009268500000000, -0.0063480100000000, -0.0026110700000000 ] - [ -0.0009421900000000, -0.0077966000000000, -0.0016420200000000 ] - [ 0.0021539500000000, -0.0070649700000000, -0.0021302000000000 ] - [ 0.0003634700000000, -0.0028895600000000, 0.0002229000000000 ] - [ 0.0003694000000000, 0.0037694300000000, -0.0025425300000000 ] - [ -0.0008705700000000, 0.0004362300000000, -0.0011654200000000 ] - [ 0.0014696500000000, -0.0009917300000000, -0.0019175200000000 ] - [ 0.0014945100000000, 0.0018154000000000, -0.0004161600000000 ] - [ -0.0020391900000000, 0.0004381700000000, -0.0011616400000000 ] - [ 0.0772377900000000, 0.0102676700000000, -0.0173964400000000 ] - [ 0.0840290400000000, 0.0087241500000000, 0.0199677300000000 ] - [ -0.0243401800000000, 0.0089797800000000, 0.0004172800000000 ] - [ 0.0010602800000000, 0.0083311500000000, -0.0001266100000000 ] - [ 0.0010743900000000, 0.0096381200000000, 0.0009744700000000 ] - [ -0.0016226000000000, 0.0089794700000000, 0.0004426100000000 ] - [ 0.0015112800000000, -0.0089749100000000, 0.0004344100000000 ] - [ -0.0007060300000000, -0.0089537700000000, 0.0006169000000000 ] - [ -0.0007202200000000, -0.0089880700000000, 0.0002585800000000 ] - [ 0.0012570200000000, -0.0089696700000000, 0.0004327000000000 ] - [ -0.0005517700000000, -0.0087973200000000, 0.0009158000000000 ] - [ -0.0005651900000000, -0.0091421000000000, -0.0000416000000000 ] - [ 0.0044513200000000, -0.0004984200000000, 0.0020892000000000 ] - [ -0.0017095100000000, -0.0001762100000000, -0.0007512000000000 ] - [ -0.0017659500000000, -0.0008134000000000, 0.0048993800000000 ] - [ 0.0340685000000000, -0.0002786400000000, 0.0024030700000000 ] - [ -0.0030444000000000, 0.0035370000000000, 0.0110770900000000 ] - [ -0.0030364600000000, -0.0045492100000000, -0.0069828900000000 ] - [ 0.0192018400000000, 0.0001201800000000, -0.0012841100000000 ] - [ -0.0079366600000000, 0.0080934900000000, -0.0048747200000000 ] - [ -0.0079250300000000, -0.0089208800000000, 0.0025375500000000 ] - [ 0.0010933600000000, -0.0004415200000000, -0.0012052000000000 ] - [ -0.0001329300000000, 0.0003305400000000, -0.0010578100000000 ] - [ -0.0001840500000000, -0.0011982300000000, -0.0012928700000000 ] - [ 0.0008073900000000, -0.0000430200000000, 0.0025282200000000 ] - [ 0.0008423100000000, 0.0010003600000000, 0.0016485200000000 ] - [ -0.0016315200000000, 0.0005086500000000, 0.0020637200000000 ] - [ 0.0002563100000000, 0.0005238100000000, 0.0021013400000000 ] - [ 0.0002607100000000, 0.0004888900000000, 0.0020289000000000 ] - [ -0.0005189100000000, 0.0005061900000000, 0.0020674200000000 ] - [ 0.0014539300000000, 0.0043497200000000, 0.0047542400000000 ] - [ 0.0013738400000000, -0.0035802000000000, -0.0071627800000000 ] - [ -0.0029626500000000, 0.0004259000000000, -0.0011638000000000 ] - [ 0.0005760800000000, 0.0010785900000000, -0.0017689900000000 ] - [ 0.0005780800000000, -0.0001970500000000, -0.0005257700000000 ] - [ -0.0012721700000000, 0.0004408300000000, -0.0011500500000000 ] - [ 0.0004365400000000, 0.0084870600000000, 0.0003943800000000 ] - [ 0.0004362900000000, 0.0093960100000000, 0.0004818700000000 ] - [ -0.0009393900000000, 0.0089506000000000, 0.0004383500000000 ] - [ 0.0005573500000000, 0.0089554700000000, 0.0001527500000000 ] - [ 0.0005590600000000, 0.0089356700000000, 0.0007353500000000 ] - [ -0.0010445800000000, 0.0089488300000000, 0.0004399500000000 ] - [ 0.0225279000000000, -0.0095222800000000, 0.0002933400000000 ] - [ -0.0110799700000000, -0.0152820300000000, 0.0011628300000000 ] - [ -0.0109016600000000, -0.0026235100000000, -0.0002851700000000 ] - [ 0.0018336200000000, -0.0089352500000000, 0.0004355500000000 ] - [ -0.0009878600000000, -0.0094706000000000, 0.0011628800000000 ] - [ -0.0009916700000000, -0.0084155900000000, -0.0002768800000000 ] - [ 0.0008547500000000, -0.0005242600000000, 0.0020515100000000 ] - [ -0.0006642600000000, -0.0008042200000000, 0.0017478000000000 ] - [ -0.0006584500000000, -0.0002385700000000, 0.0023568800000000 ] - [ 0.0004517200000000, -0.0005123500000000, 0.0020618800000000 ] - [ -0.0002330200000000, -0.0004800200000000, 0.0021654400000000 ] - [ -0.0002327900000000, -0.0005438100000000, 0.0019597000000000 ] - [ 0.0007665200000000, -0.0004598200000000, -0.0011663900000000 ] - [ -0.0004353300000000, -0.0011826900000000, -0.0015226500000000 ] - [ -0.0004346700000000, 0.0002822900000000, -0.0008033100000000 ] - [ 0.0020227700000000, -0.0004558800000000, -0.0011430200000000 ] - [ -0.0010218300000000, -0.0017950700000000, -0.0009303500000000 ] - [ -0.0010163600000000, 0.0008889100000000, -0.0013747200000000 ] - [ 0.0005520700000000, 0.0008972300000000, 0.0040236700000000 ] - [ 0.0005480300000000, 0.0001414000000000, 0.0000343200000000 ] - [ -0.0013253800000000, 0.0005196500000000, 0.0020385000000000 ] - [ 0.0008580100000000, 0.0036086500000000, -0.0071207500000000 ] - [ 0.0008264400000000, -0.0026035300000000, 0.0113666700000000 ] - [ -0.0022893400000000, 0.0005048300000000, 0.0020790200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0271056800000000, -0.0046375100000000, -0.0161505100000000 ] - [ -0.0271056800000000, -0.0046375100000000, -0.0161505100000000 ] - [ 0.0000000000000000, 0.0009766100000000, 0.0033092800000000 ] - [ 0.0064908500000000, 0.0028486600000000, 0.0053524400000000 ] - [ -0.0064908500000000, 0.0028486600000000, 0.0053524400000000 ] - [ 0.0000000000000000, 0.0004728100000000, -0.0006895100000000 ] - [ 0.0000000000000000, 0.0322388100000000, 0.0159720800000000 ] - [ -0.0036227400000000, -0.0026051100000000, 0.0006237000000000 ] - [ 0.0036227400000000, -0.0026051100000000, 0.0006237000000000 ] - [ 0.0000000000000000, -0.0010740300000000, -0.0000926800000000 ] - [ -0.0014167600000000, -0.0017218400000000, 0.0003834300000000 ] - [ 0.0014167600000000, -0.0017218400000000, 0.0003834300000000 ] - [ -0.0002838500000000, 0.0067625200000000, -0.0005332600000000 ] - [ 0.0002838500000000, 0.0067625200000000, -0.0005332600000000 ] - [ 0.0000000000000000, 0.0037366600000000, 0.0003351300000000 ] - [ -0.0002178800000000, 0.0031855600000000, 0.0006006700000000 ] - [ 0.0002178800000000, 0.0031855600000000, 0.0006006700000000 ] - [ 0.0000000000000000, 0.0026904300000000, 0.0006214300000000 ] - [ 0.0000000000000000, 0.0066711100000000, 0.0115661900000000 ] - [ 0.0016979500000000, -0.0008637300000000, 0.0038381100000000 ] - [ -0.0016979500000000, -0.0008637300000000, 0.0038381100000000 ] - [ 0.0000000000000000, 0.0019290800000000, -0.0061050000000000 ] - [ 0.0025536600000000, -0.0000679700000000, -0.0020971000000000 ] - [ -0.0025536600000000, -0.0000679700000000, -0.0020971000000000 ] - [ 0.0000000000000000, -0.4071164300000000, -0.0195595800000000 ] - [ 0.0004324200000000, 0.0071976600000000, -0.0007122500000000 ] - [ -0.0004324200000000, 0.0071976600000000, -0.0007122500000000 ] - [ 0.0000000000000000, 0.0041236200000000, -0.0030945100000000 ] - [ -0.0003802800000000, 0.0049592100000000, -0.0037349100000000 ] - [ 0.0003802800000000, 0.0049592100000000, -0.0037349100000000 ] - [ 0.0010943600000000, -0.0029522400000000, -0.0060525800000000 ] - [ -0.0010943600000000, -0.0029522400000000, -0.0060525800000000 ] - [ 0.0000000000000000, -0.0065533700000000, -0.0016856200000000 ] - [ 0.0013034100000000, -0.0029542900000000, -0.0012110300000000 ] - [ -0.0013034100000000, -0.0029542900000000, -0.0012110300000000 ] - [ 0.0000000000000000, -0.0065467600000000, -0.0023928400000000 ] - [ 0.0000000000000000, 0.0113669300000000, -0.0016805700000000 ] - [ -0.0007719600000000, 0.0096654600000000, -0.0013269700000000 ] - [ 0.0007719600000000, 0.0096654600000000, -0.0013269700000000 ] - [ 0.0000000000000000, 0.0113699600000000, -0.0028923000000000 ] - [ -0.0004935100000000, 0.0096665200000000, -0.0024545200000000 ] - [ 0.0004935100000000, 0.0096665200000000, -0.0024545200000000 ] - [ -0.0416082500000000, 0.0106275000000000, -0.0060664600000000 ] - [ 0.0416082500000000, 0.0106275000000000, -0.0060664600000000 ] - [ 0.0000000000000000, -0.0045597100000000, -0.0056122100000000 ] - [ 0.0007270100000000, -0.0110766000000000, -0.0004813100000000 ] - [ -0.0007270100000000, -0.0110766000000000, -0.0004813100000000 ] - [ 0.0000000000000000, -0.0094260700000000, -0.0012730900000000 ] - [ -0.0013613500000000, -0.0006912500000000, 0.0002078300000000 ] - [ 0.0013613500000000, -0.0006912500000000, 0.0002078300000000 ] - [ 0.0000000000000000, 0.0007302900000000, -0.0017543100000000 ] - [ -0.0029349800000000, -0.0027980800000000, -0.0048675900000000 ] - [ 0.0029349800000000, -0.0027980800000000, -0.0048675900000000 ] - [ 0.0000000000000000, 0.0011800100000000, -0.0013632300000000 ] - [ -0.0304460300000000, 0.0346495700000000, 0.0073785300000000 ] - [ 0.0304460300000000, 0.0346495700000000, 0.0073785300000000 ] - [ 0.0000000000000000, 0.0084312100000000, -0.0016807500000000 ] - [ -0.0013799800000000, 0.0117366700000000, -0.0002351200000000 ] - [ 0.0013799800000000, 0.0117366700000000, -0.0002351200000000 ] - [ 0.0000000000000000, 0.0108294000000000, 0.0010127200000000 ] - [ 0.0000000000000000, -0.0114956700000000, 0.0002598600000000 ] - [ 0.0016473900000000, -0.0106316400000000, 0.0005597900000000 ] - [ -0.0016473900000000, -0.0106316400000000, 0.0005597900000000 ] - [ 0.0000000000000000, -0.0119237400000000, -0.0021914000000000 ] - [ 0.0013517100000000, -0.0104115700000000, 0.0003906500000000 ] - [ -0.0013517100000000, -0.0104115700000000, 0.0003906500000000 ] - [ 0.0000000000000000, 0.0045612300000000, 0.0122875600000000 ] - [ 0.0038113800000000, 0.0013520900000000, 0.0045866300000000 ] - [ -0.0038113800000000, 0.0013520900000000, 0.0045866300000000 ] - [ 0.0000000000000000, 0.0639388100000000, 0.0725190500000000 ] - [ 0.0015871300000000, 0.0019196300000000, 0.0054041300000000 ] - [ -0.0015871300000000, 0.0019196300000000, 0.0054041300000000 ] - [ 0.0000000000000000, 0.1760105200000000, -0.0737135600000000 ] - [ 0.0008302000000000, 0.0048736800000000, -0.0041428200000000 ] - [ -0.0008302000000000, 0.0048736800000000, -0.0041428200000000 ] - [ 0.0000000000000000, -0.0015608200000000, -0.0016962700000000 ] - [ 0.0010770100000000, 0.0002424200000000, -0.0013007300000000 ] - [ -0.0010770100000000, 0.0002424200000000, -0.0013007300000000 ] - [ -0.0038694900000000, -0.0040419900000000, 0.0059354500000000 ] - [ 0.0038694900000000, -0.0040419900000000, 0.0059354500000000 ] - [ 0.0000000000000000, 0.0008797800000000, 0.0018801900000000 ] - [ -0.0004149100000000, 0.0003845300000000, 0.0019430600000000 ] - [ 0.0004149100000000, 0.0003845300000000, 0.0019430600000000 ] - [ 0.0000000000000000, 0.0002060800000000, 0.0025550500000000 ] - [ 0.0045279600000000, -0.0048256600000000, -0.0035243500000000 ] - [ -0.0045279600000000, -0.0048256600000000, -0.0035243500000000 ] - [ 0.0000000000000000, -0.0012647300000000, -0.0015202300000000 ] - [ 0.0003099900000000, 0.0002258600000000, 0.0010979400000000 ] - [ -0.0003099900000000, 0.0002258600000000, 0.0010979400000000 ] - [ 0.0000000000000000, 0.0004927200000000, 0.0004079200000000 ] - [ -0.0001352300000000, 0.0062917000000000, 0.0007388400000000 ] - [ 0.0001352300000000, 0.0062917000000000, 0.0007388400000000 ] - [ 0.0000000000000000, 0.0078632000000000, 0.0006134100000000 ] - [ -0.0001660200000000, 0.0064334500000000, 0.0010076100000000 ] - [ 0.0001660200000000, 0.0064334500000000, 0.0010076100000000 ] - [ 0.0000000000000000, 0.0076679100000000, 0.0007158600000000 ] - [ 0.0000000000000000, 0.0383586400000000, 0.0100295600000000 ] - [ -0.0027488900000000, -0.0048864800000000, -0.0014633000000000 ] - [ 0.0027488900000000, -0.0048864800000000, -0.0014633000000000 ] - [ 0.0000000000000000, -0.0057724900000000, 0.0005696900000000 ] - [ 0.0000616900000000, -0.0070666800000000, 0.0009270700000000 ] - [ -0.0000616900000000, -0.0070666800000000, 0.0009270700000000 ] - [ 0.0000000000000000, -0.0023239300000000, 0.0007360600000000 ] - [ -0.0002182900000000, -0.0019290300000000, 0.0007617000000000 ] - [ 0.0002182900000000, -0.0019290300000000, 0.0007617000000000 ] - [ 0.0000000000000000, -0.0010478400000000, 0.0017297800000000 ] - [ -0.0000083100000000, -0.0009206100000000, 0.0018270700000000 ] - [ 0.0000083100000000, -0.0009206100000000, 0.0018270700000000 ] - [ 0.0000000000000000, -0.0047265200000000, -0.0017403600000000 ] - [ -0.0000623400000000, -0.0021793400000000, -0.0010564100000000 ] - [ 0.0000623400000000, -0.0021793400000000, -0.0010564100000000 ] - [ 0.0000000000000000, -0.0046080500000000, 0.0005021500000000 ] - [ -0.0004569600000000, -0.0030787800000000, -0.0001784500000000 ] - [ 0.0004569600000000, -0.0030787800000000, -0.0001784500000000 ] - [ 0.0010752200000000, 0.0012129000000000, -0.0017308200000000 ] - [ -0.0010752200000000, 0.0012129000000000, -0.0017308200000000 ] - [ 0.0000000000000000, 0.0011348500000000, 0.0002576700000000 ] - [ 0.0026379700000000, -0.0027813900000000, 0.0102065000000000 ] - [ -0.0026379700000000, -0.0027813900000000, 0.0102065000000000 ] - [ 0.0000000000000000, -0.0000880400000000, 0.0039560800000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0270588700000000, 0.0081195800000000, 0.0178021800000000 ] - [ 0.0270588700000000, 0.0081195800000000, 0.0178021800000000 ] - [ 0.0000000000000000, 0.0025331800000000, -0.0016774400000000 ] - [ -0.0063297100000000, 0.0007188500000000, -0.0036845400000000 ] - [ 0.0063297100000000, 0.0007188500000000, -0.0036845400000000 ] - [ 0.0000000000000000, 0.0030398800000000, 0.0023067000000000 ] - [ 0.0000000000000000, -0.0360305700000000, -0.0143046600000000 ] - [ 0.0036031500000000, -0.0008955200000000, 0.0009827500000000 ] - [ -0.0036031500000000, -0.0008955200000000, 0.0009827500000000 ] - [ 0.0000000000000000, -0.0024010400000000, 0.0017011400000000 ] - [ 0.0014066000000000, -0.0017686500000000, 0.0012223600000000 ] - [ -0.0014066000000000, -0.0017686500000000, 0.0012223600000000 ] - [ 0.0002795100000000, -0.0032057300000000, 0.0021441100000000 ] - [ -0.0002795100000000, -0.0032057300000000, 0.0021441100000000 ] - [ 0.0000000000000000, -0.0002017600000000, 0.0012642100000000 ] - [ 0.0002158000000000, 0.0003352300000000, 0.0009989600000000 ] - [ -0.0002158000000000, 0.0003352300000000, 0.0009989600000000 ] - [ 0.0000000000000000, 0.0008250500000000, 0.0009812000000000 ] - [ 0.0000000000000000, -0.0100509500000000, -0.0098489300000000 ] - [ -0.0016885600000000, -0.0026271600000000, -0.0021846800000000 ] - [ 0.0016885600000000, -0.0026271600000000, -0.0021846800000000 ] - [ 0.0000000000000000, -0.0053830100000000, 0.0076031400000000 ] - [ -0.0025055400000000, -0.0034171500000000, 0.0036419600000000 ] - [ 0.0025055400000000, -0.0034171500000000, 0.0036419600000000 ] - [ 0.0000000000000000, 0.4289356200000000, 0.0086523800000000 ] - [ -0.0003586300000000, 0.0067716800000000, -0.0035058600000000 ] - [ 0.0003586300000000, 0.0067716800000000, -0.0035058600000000 ] - [ 0.0000000000000000, 0.0098493100000000, -0.0011215300000000 ] - [ 0.0003781800000000, 0.0090738900000000, -0.0005525400000000 ] - [ -0.0003781800000000, 0.0090738900000000, -0.0005525400000000 ] - [ -0.0010818300000000, -0.0110828500000000, 0.0017437900000000 ] - [ 0.0010818300000000, -0.0110828500000000, 0.0017437900000000 ] - [ 0.0000000000000000, -0.0075135900000000, -0.0025894700000000 ] - [ -0.0012905000000000, -0.0110845900000000, -0.0030657200000000 ] - [ 0.0012905000000000, -0.0110845900000000, -0.0030657200000000 ] - [ 0.0000000000000000, -0.0075066900000000, -0.0018952900000000 ] - [ 0.0000000000000000, 0.0027518500000000, -0.0025972800000000 ] - [ 0.0007618800000000, 0.0044436900000000, -0.0029453900000000 ] - [ -0.0007618800000000, 0.0044436900000000, -0.0029453900000000 ] - [ 0.0000000000000000, 0.0027549100000000, -0.0014028800000000 ] - [ 0.0004926100000000, 0.0044443100000000, -0.0018394600000000 ] - [ -0.0004926100000000, 0.0044443100000000, -0.0018394600000000 ] - [ 0.0412417100000000, -0.0246041000000000, 0.0015681300000000 ] - [ -0.0412417100000000, -0.0246041000000000, 0.0015681300000000 ] - [ 0.0000000000000000, -0.0095716400000000, 0.0012986000000000 ] - [ -0.0007210000000000, -0.0030759800000000, -0.0037878300000000 ] - [ 0.0007210000000000, -0.0030759800000000, -0.0037878300000000 ] - [ 0.0000000000000000, -0.0047039500000000, -0.0029994300000000 ] - [ 0.0013425600000000, 0.0015503500000000, -0.0025210300000000 ] - [ -0.0013425600000000, 0.0015503500000000, -0.0025210300000000 ] - [ 0.0000000000000000, 0.0001382200000000, -0.0005779100000000 ] - [ 0.0029138400000000, 0.0036462100000000, 0.0025490100000000 ] - [ -0.0029138400000000, 0.0036462100000000, 0.0025490100000000 ] - [ 0.0000000000000000, -0.0003206900000000, -0.0009621400000000 ] - [ 0.0302920200000000, -0.0176110400000000, -0.0062463000000000 ] - [ -0.0302920200000000, -0.0176110400000000, -0.0062463000000000 ] - [ 0.0000000000000000, 0.0095475300000000, 0.0025837700000000 ] - [ 0.0013698800000000, 0.0062367800000000, 0.0010865000000000 ] - [ -0.0013698800000000, 0.0062367800000000, 0.0010865000000000 ] - [ 0.0000000000000000, 0.0071268500000000, -0.0001342400000000 ] - [ 0.0000000000000000, -0.0064530500000000, 0.0006101500000000 ] - [ -0.0016347200000000, -0.0073072900000000, 0.0003160100000000 ] - [ 0.0016347200000000, -0.0073072900000000, 0.0003160100000000 ] - [ 0.0000000000000000, -0.0060188200000000, 0.0030565700000000 ] - [ -0.0013448200000000, -0.0075252400000000, 0.0004836500000000 ] - [ 0.0013448200000000, -0.0075252400000000, 0.0004836500000000 ] - [ 0.0000000000000000, -0.0055736900000000, -0.0082046300000000 ] - [ -0.0037778600000000, -0.0023652400000000, -0.0004486500000000 ] - [ 0.0037778600000000, -0.0023652400000000, -0.0004486500000000 ] - [ 0.0000000000000000, -0.0650263600000000, -0.0694810700000000 ] - [ -0.0015920700000000, -0.0029454700000000, -0.0013125100000000 ] - [ 0.0015920700000000, -0.0029454700000000, -0.0013125100000000 ] - [ 0.0000000000000000, -0.1866536300000000, 0.0776709000000000 ] - [ -0.0008398800000000, -0.0057617200000000, 0.0017849300000000 ] - [ 0.0008398800000000, -0.0057617200000000, 0.0017849300000000 ] - [ 0.0000000000000000, 0.0006679400000000, -0.0007627800000000 ] - [ -0.0010559400000000, -0.0011138500000000, -0.0010517200000000 ] - [ 0.0010559400000000, -0.0011138500000000, -0.0010517200000000 ] - [ 0.0038430900000000, 0.0050366000000000, -0.0017868500000000 ] - [ -0.0038430900000000, 0.0050366000000000, -0.0017868500000000 ] - [ 0.0000000000000000, 0.0001453700000000, 0.0022408600000000 ] - [ 0.0004091500000000, 0.0006255900000000, 0.0021939800000000 ] - [ -0.0004091500000000, 0.0006255900000000, 0.0021939800000000 ] - [ 0.0000000000000000, 0.0008068900000000, 0.0015782600000000 ] - [ -0.0044951900000000, 0.0057336900000000, 0.0012540800000000 ] - [ 0.0044951900000000, 0.0057336900000000, 0.0012540800000000 ] - [ 0.0000000000000000, 0.0021144700000000, -0.0008103200000000 ] - [ -0.0003023300000000, 0.0006561500000000, -0.0033747200000000 ] - [ 0.0003023300000000, 0.0006561500000000, -0.0033747200000000 ] - [ 0.0000000000000000, 0.0003938200000000, -0.0026971600000000 ] - [ 0.0001330800000000, 0.0116000400000000, 0.0001402900000000 ] - [ -0.0001330800000000, 0.0116000400000000, 0.0001402900000000 ] - [ 0.0000000000000000, 0.0100441500000000, 0.0002646500000000 ] - [ 0.0001679000000000, 0.0114602100000000, -0.0001274200000000 ] - [ -0.0001679000000000, 0.0114602100000000, -0.0001274200000000 ] - [ 0.0000000000000000, 0.0102308400000000, 0.0001644000000000 ] - [ 0.0000000000000000, -0.0523860200000000, -0.0084337000000000 ] - [ 0.0026018500000000, -0.0129792300000000, 0.0023274400000000 ] - [ -0.0026018500000000, -0.0129792300000000, 0.0023274400000000 ] - [ 0.0000000000000000, -0.0120915500000000, 0.0003157600000000 ] - [ -0.0000618300000000, -0.0108168100000000, -0.0000413100000000 ] - [ 0.0000618300000000, -0.0108168100000000, -0.0000413100000000 ] - [ 0.0000000000000000, 0.0012901800000000, 0.0033683100000000 ] - [ 0.0002170300000000, 0.0008923100000000, 0.0033441000000000 ] - [ -0.0002170300000000, 0.0008923100000000, 0.0033441000000000 ] - [ 0.0000000000000000, 0.0000247000000000, 0.0023977200000000 ] - [ 0.0000077600000000, -0.0001022100000000, 0.0023007600000000 ] - [ -0.0000077600000000, -0.0001022100000000, 0.0023007600000000 ] - [ 0.0000000000000000, 0.0038128300000000, -0.0005843800000000 ] - [ 0.0000626400000000, 0.0012853900000000, -0.0012644800000000 ] - [ -0.0000626400000000, 0.0012853900000000, -0.0012644800000000 ] - [ 0.0000000000000000, 0.0036759700000000, -0.0028123400000000 ] - [ 0.0004479300000000, 0.0021675400000000, -0.0021325200000000 ] - [ -0.0004479300000000, 0.0021675400000000, -0.0021325200000000 ] - [ -0.0010646000000000, -0.0001811100000000, 0.0058014500000000 ] - [ 0.0010646000000000, -0.0001811100000000, 0.0058014500000000 ] - [ 0.0000000000000000, -0.0001028300000000, 0.0038394300000000 ] - [ -0.0026366600000000, 0.0037609100000000, -0.0059128900000000 ] - [ 0.0026366600000000, 0.0037609100000000, -0.0059128900000000 ] - [ 0.0000000000000000, 0.0011041600000000, 0.0001994000000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0208676200000000, -0.0074337600000000, 0.0225149200000000 ] - [ 0.0208676200000000, -0.0074337600000000, 0.0225149200000000 ] - [ 0.0000000000000000, 0.0017867500000000, 0.0028770300000000 ] - [ 0.0240255100000000, 0.0116465400000000, 0.0181976200000000 ] - [ -0.0240255100000000, 0.0116465400000000, 0.0181976200000000 ] - [ 0.0000000000000000, 0.0013550700000000, -0.0000083900000000 ] - [ 0.0000000000000000, 0.0007906800000000, -0.0153325900000000 ] - [ -0.0002468600000000, -0.0028162700000000, -0.0020971100000000 ] - [ 0.0002468600000000, -0.0028162700000000, -0.0020971100000000 ] - [ 0.0000000000000000, -0.0014069900000000, 0.0035049000000000 ] - [ 0.0000931900000000, -0.0012544200000000, 0.0023105900000000 ] - [ -0.0000931900000000, -0.0012544200000000, 0.0023105900000000 ] - [ -0.0000278700000000, 0.0017773800000000, -0.0000743600000000 ] - [ 0.0000278700000000, 0.0017773800000000, -0.0000743600000000 ] - [ 0.0000000000000000, 0.0024184600000000, 0.0000816800000000 ] - [ 0.0001057900000000, 0.0018169000000000, 0.0013810500000000 ] - [ -0.0001057900000000, 0.0018169000000000, 0.0013810500000000 ] - [ 0.0000000000000000, 0.0018325000000000, 0.0013151300000000 ] - [ 0.0000000000000000, -0.0006447900000000, 0.0016815200000000 ] - [ -0.0001272200000000, -0.0014042700000000, 0.0018559600000000 ] - [ 0.0001272200000000, -0.0014042700000000, 0.0018559600000000 ] - [ 0.0000000000000000, -0.0048850900000000, 0.0004891000000000 ] - [ -0.0008038500000000, -0.0013909300000000, 0.0003351700000000 ] - [ 0.0008038500000000, -0.0013909300000000, 0.0003351700000000 ] - [ 0.0000000000000000, -0.0030237400000000, -0.5505853100000000 ] - [ 0.0036929300000000, 0.0084580400000000, 0.0008737000000000 ] - [ -0.0036929300000000, 0.0084580400000000, 0.0008737000000000 ] - [ 0.0000000000000000, 0.0061308500000000, 0.0105600700000000 ] - [ -0.0009723700000000, 0.0054487600000000, -0.0002369800000000 ] - [ 0.0009723700000000, 0.0054487600000000, -0.0002369800000000 ] - [ -0.0002107600000000, -0.0079761700000000, -0.0002834800000000 ] - [ 0.0002107600000000, -0.0079761700000000, -0.0002834800000000 ] - [ 0.0000000000000000, -0.0067914300000000, -0.0019000000000000 ] - [ -0.0000704100000000, -0.0031551500000000, -0.0002737300000000 ] - [ 0.0000704100000000, -0.0031551500000000, -0.0002737300000000 ] - [ 0.0000000000000000, -0.0074920600000000, -0.0018914600000000 ] - [ 0.0000000000000000, 0.0062923500000000, -0.0019522600000000 ] - [ 0.0002614300000000, 0.0067287100000000, -0.0021461300000000 ] - [ -0.0002614300000000, 0.0067287100000000, -0.0021461300000000 ] - [ 0.0000000000000000, 0.0074981200000000, -0.0019420100000000 ] - [ -0.0002444000000000, 0.0078486200000000, -0.0021396400000000 ] - [ 0.0002444000000000, 0.0078486200000000, -0.0021396400000000 ] - [ -0.0030542800000000, -0.0033315200000000, -0.0083652500000000 ] - [ 0.0030542800000000, -0.0033315200000000, -0.0083652500000000 ] - [ 0.0000000000000000, -0.0035903600000000, -0.0054521800000000 ] - [ 0.0004634400000000, -0.0086744100000000, -0.0008405600000000 ] - [ -0.0004634400000000, -0.0086744100000000, -0.0008405600000000 ] - [ 0.0000000000000000, -0.0078955100000000, -0.0017733400000000 ] - [ 0.0001749100000000, 0.0013889200000000, -0.0029712400000000 ] - [ -0.0001749100000000, 0.0013889200000000, -0.0029712400000000 ] - [ 0.0000000000000000, 0.0003264100000000, -0.0019454400000000 ] - [ -0.0032302100000000, -0.0076542000000000, 0.0006360900000000 ] - [ 0.0032302100000000, -0.0076542000000000, 0.0006360900000000 ] - [ 0.0000000000000000, 0.0008366100000000, -0.0005344400000000 ] - [ -0.0221740300000000, 0.0138668400000000, 0.0356555200000000 ] - [ 0.0221740300000000, 0.0138668400000000, 0.0356555200000000 ] - [ 0.0000000000000000, 0.0049107700000000, -0.0020056100000000 ] - [ -0.0003744300000000, 0.0102187700000000, -0.0024962600000000 ] - [ 0.0003744300000000, 0.0102187700000000, -0.0024962600000000 ] - [ 0.0000000000000000, 0.0100207100000000, 0.0005803600000000 ] - [ 0.0000000000000000, -0.0086491200000000, 0.0000360300000000 ] - [ -0.0005458600000000, -0.0088470700000000, 0.0001127900000000 ] - [ 0.0005458600000000, -0.0088470700000000, 0.0001127900000000 ] - [ 0.0000000000000000, -0.0095874500000000, 0.0028842500000000 ] - [ 0.0012051100000000, -0.0097939600000000, 0.0006791400000000 ] - [ -0.0012051100000000, -0.0097939600000000, 0.0006791400000000 ] - [ 0.0000000000000000, -0.0015939300000000, -0.0119841300000000 ] - [ -0.0011558700000000, -0.0015480600000000, -0.0008902200000000 ] - [ 0.0011558700000000, -0.0015480600000000, -0.0008902200000000 ] - [ 0.0000000000000000, 0.0607722600000000, 0.2948588800000000 ] - [ 0.0019797400000000, 0.0018521300000000, 0.0072613300000000 ] - [ -0.0019797400000000, 0.0018521300000000, 0.0072613300000000 ] - [ 0.0000000000000000, -0.0834486800000000, 0.1016086200000000 ] - [ -0.0012699600000000, 0.0006676200000000, -0.0012575200000000 ] - [ 0.0012699600000000, 0.0006676200000000, -0.0012575200000000 ] - [ 0.0000000000000000, 0.0015902100000000, -0.0097325800000000 ] - [ 0.0033069500000000, 0.0003724000000000, -0.0041974800000000 ] - [ -0.0033069500000000, 0.0003724000000000, -0.0041974800000000 ] - [ 0.0015160400000000, 0.0026371300000000, 0.0011116300000000 ] - [ -0.0015160400000000, 0.0026371300000000, 0.0011116300000000 ] - [ 0.0000000000000000, 0.0007704100000000, 0.0022951700000000 ] - [ -0.0001922800000000, 0.0006009900000000, 0.0007328500000000 ] - [ 0.0001922800000000, 0.0006009900000000, 0.0007328500000000 ] - [ 0.0000000000000000, 0.0005205100000000, 0.0015857900000000 ] - [ -0.0003580800000000, -0.0002205900000000, -0.0023430300000000 ] - [ 0.0003580800000000, -0.0002205900000000, -0.0023430300000000 ] - [ 0.0000000000000000, -0.0006705900000000, -0.0016228700000000 ] - [ -0.0001607700000000, 0.0006566500000000, -0.0008798700000000 ] - [ 0.0001607700000000, 0.0006566500000000, -0.0008798700000000 ] - [ 0.0000000000000000, 0.0005053000000000, -0.0008233900000000 ] - [ 0.0000495900000000, 0.0095907100000000, 0.0002482000000000 ] - [ -0.0000495900000000, 0.0095907100000000, 0.0002482000000000 ] - [ 0.0000000000000000, 0.0090759000000000, 0.0003344200000000 ] - [ -0.0000899000000000, 0.0082630400000000, 0.0007533200000000 ] - [ 0.0000899000000000, 0.0082630400000000, 0.0007533200000000 ] - [ 0.0000000000000000, 0.0085981900000000, 0.0006693100000000 ] - [ 0.0000000000000000, 0.0020090300000000, 0.0338129900000000 ] - [ -0.0013658600000000, -0.0088793700000000, -0.0011903500000000 ] - [ 0.0013658600000000, -0.0088793700000000, -0.0011903500000000 ] - [ 0.0000000000000000, -0.0089141400000000, -0.0010226300000000 ] - [ 0.0002970200000000, -0.0085838500000000, 0.0006257700000000 ] - [ -0.0002970200000000, -0.0085838500000000, 0.0006257700000000 ] - [ 0.0000000000000000, -0.0002785200000000, 0.0022278000000000 ] - [ 0.0000252300000000, -0.0004470500000000, 0.0022995000000000 ] - [ -0.0000252300000000, -0.0004470500000000, 0.0022995000000000 ] - [ 0.0000000000000000, -0.0006177600000000, 0.0016363700000000 ] - [ 0.0000763200000000, -0.0006788900000000, 0.0016306800000000 ] - [ -0.0000763200000000, -0.0006788900000000, 0.0016306800000000 ] - [ 0.0000000000000000, 0.0004027400000000, -0.0013470600000000 ] - [ -0.0000481400000000, -0.0004854100000000, -0.0015179000000000 ] - [ 0.0000481400000000, -0.0004854100000000, -0.0015179000000000 ] - [ 0.0000000000000000, -0.0006909700000000, -0.0006296900000000 ] - [ 0.0003301900000000, -0.0008277100000000, -0.0007771700000000 ] - [ -0.0003301900000000, -0.0008277100000000, -0.0007771700000000 ] - [ 0.0000508400000000, 0.0006880200000000, 0.0005515600000000 ] - [ -0.0000508400000000, 0.0006880200000000, 0.0005515600000000 ] - [ 0.0000000000000000, 0.0007277300000000, 0.0010451200000000 ] - [ -0.0006858500000000, 0.0014680500000000, 0.0071767200000000 ] - [ 0.0006858500000000, 0.0014680500000000, 0.0071767200000000 ] - [ 0.0000000000000000, -0.0001767900000000, 0.0044691700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0205391700000000, 0.0107486100000000, -0.0207203600000000 ] - [ -0.0205391700000000, 0.0107486100000000, -0.0207203600000000 ] - [ 0.0000000000000000, 0.0017104800000000, -0.0013015100000000 ] - [ -0.0243691600000000, -0.0082999000000000, -0.0167898000000000 ] - [ 0.0243691600000000, -0.0082999000000000, -0.0167898000000000 ] - [ 0.0000000000000000, 0.0021565500000000, 0.0016406200000000 ] - [ 0.0000000000000000, -0.0043529900000000, 0.0169991600000000 ] - [ 0.0002540600000000, -0.0006741400000000, 0.0037202200000000 ] - [ -0.0002540600000000, -0.0006741400000000, 0.0037202200000000 ] - [ 0.0000000000000000, -0.0021616700000000, -0.0019213800000000 ] - [ -0.0000848000000000, -0.0022626000000000, -0.0007096100000000 ] - [ 0.0000848000000000, -0.0022626000000000, -0.0007096100000000 ] - [ 0.0000305800000000, 0.0017013800000000, 0.0017179000000000 ] - [ -0.0000305800000000, 0.0017013800000000, 0.0017179000000000 ] - [ 0.0000000000000000, 0.0010729300000000, 0.0015371400000000 ] - [ -0.0001050300000000, 0.0016987300000000, 0.0002176700000000 ] - [ 0.0001050300000000, 0.0016987300000000, 0.0002176700000000 ] - [ 0.0000000000000000, 0.0016778400000000, 0.0002867100000000 ] - [ 0.0000000000000000, -0.0028771800000000, -0.0002199800000000 ] - [ 0.0001224700000000, -0.0020917100000000, -0.0002907200000000 ] - [ -0.0001224700000000, -0.0020917100000000, -0.0002907200000000 ] - [ 0.0000000000000000, 0.0014215300000000, 0.0011391100000000 ] - [ 0.0008269900000000, -0.0021121900000000, 0.0012828500000000 ] - [ -0.0008269900000000, -0.0021121900000000, 0.0012828500000000 ] - [ 0.0000000000000000, 0.0253250600000000, 0.5624193500000000 ] - [ -0.0036815600000000, 0.0056637600000000, -0.0050867300000000 ] - [ 0.0036815600000000, 0.0056637600000000, -0.0050867300000000 ] - [ 0.0000000000000000, 0.0081045400000000, -0.0147705000000000 ] - [ 0.0010088000000000, 0.0086322300000000, -0.0040431200000000 ] - [ -0.0010088000000000, 0.0086322300000000, -0.0040431200000000 ] - [ 0.0002060700000000, -0.0061220600000000, -0.0040159300000000 ] - [ -0.0002060700000000, -0.0061220600000000, -0.0040159300000000 ] - [ 0.0000000000000000, -0.0072892700000000, -0.0023898200000000 ] - [ 0.0000741600000000, -0.0109513800000000, -0.0040066000000000 ] - [ -0.0000741600000000, -0.0109513800000000, -0.0040066000000000 ] - [ 0.0000000000000000, -0.0065885400000000, -0.0023811500000000 ] - [ 0.0000000000000000, 0.0077815600000000, -0.0023475200000000 ] - [ -0.0002589500000000, 0.0073437500000000, -0.0021468600000000 ] - [ 0.0002589500000000, 0.0073437500000000, -0.0021468600000000 ] - [ 0.0000000000000000, 0.0065813600000000, -0.0023374800000000 ] - [ 0.0002466200000000, 0.0062308600000000, -0.0021402100000000 ] - [ -0.0002466200000000, 0.0062308600000000, -0.0021402100000000 ] - [ 0.0035410100000000, -0.0109670200000000, 0.0041501300000000 ] - [ -0.0035410100000000, -0.0109670200000000, 0.0041501300000000 ] - [ 0.0000000000000000, -0.0105014800000000, 0.0012207200000000 ] - [ -0.0005055200000000, -0.0053691400000000, -0.0034572700000000 ] - [ 0.0005055200000000, -0.0053691400000000, -0.0034572700000000 ] - [ 0.0000000000000000, -0.0061709300000000, -0.0025261800000000 ] - [ -0.0001598300000000, -0.0004887000000000, 0.0006614700000000 ] - [ 0.0001598300000000, -0.0004887000000000, 0.0006614700000000 ] - [ 0.0000000000000000, 0.0005470000000000, -0.0003706500000000 ] - [ 0.0032489400000000, 0.0085934000000000, -0.0029624800000000 ] - [ -0.0032489400000000, 0.0085934000000000, -0.0029624800000000 ] - [ 0.0000000000000000, 0.0000366800000000, -0.0017910500000000 ] - [ 0.0216619900000000, 0.0038340100000000, -0.0353377000000000 ] - [ -0.0216619900000000, 0.0038340100000000, -0.0353377000000000 ] - [ 0.0000000000000000, 0.0130405500000000, 0.0029244100000000 ] - [ 0.0004290600000000, 0.0076819300000000, 0.0033826600000000 ] - [ -0.0004290600000000, 0.0076819300000000, 0.0033826600000000 ] - [ 0.0000000000000000, 0.0078932300000000, 0.0002918500000000 ] - [ 0.0000000000000000, -0.0092568100000000, 0.0008500800000000 ] - [ 0.0005448900000000, -0.0090670500000000, 0.0007681400000000 ] - [ -0.0005448900000000, -0.0090670500000000, 0.0007681400000000 ] - [ 0.0000000000000000, -0.0083342600000000, -0.0020120800000000 ] - [ -0.0012096500000000, -0.0081240200000000, 0.0001998900000000 ] - [ 0.0012096500000000, -0.0081240200000000, 0.0001998900000000 ] - [ 0.0000000000000000, 0.0005464500000000, 0.0159212900000000 ] - [ 0.0011287000000000, 0.0005282000000000, 0.0050082600000000 ] - [ -0.0011287000000000, 0.0005282000000000, 0.0050082600000000 ] - [ 0.0000000000000000, -0.0666195100000000, -0.3072232300000000 ] - [ -0.0020564500000000, -0.0028769100000000, -0.0032360700000000 ] - [ 0.0020564500000000, -0.0028769100000000, -0.0032360700000000 ] - [ 0.0000000000000000, 0.0789917700000000, -0.1028131700000000 ] - [ 0.0012840500000000, -0.0015776100000000, -0.0010154300000000 ] - [ -0.0012840500000000, -0.0015776100000000, -0.0010154300000000 ] - [ 0.0000000000000000, -0.0024025800000000, 0.0075620400000000 ] - [ -0.0033342100000000, -0.0012412300000000, 0.0018874400000000 ] - [ 0.0033342100000000, -0.0012412300000000, 0.0018874400000000 ] - [ -0.0015198300000000, -0.0016223500000000, 0.0030133600000000 ] - [ 0.0015198300000000, -0.0016223500000000, 0.0030133600000000 ] - [ 0.0000000000000000, 0.0002456400000000, 0.0018295000000000 ] - [ 0.0002001300000000, 0.0004270100000000, 0.0033776700000000 ] - [ -0.0002001300000000, 0.0004270100000000, 0.0033776700000000 ] - [ 0.0000000000000000, 0.0005065000000000, 0.0025251400000000 ] - [ 0.0002538900000000, 0.0011778200000000, 0.0000721300000000 ] - [ -0.0002538900000000, 0.0011778200000000, 0.0000721300000000 ] - [ 0.0000000000000000, 0.0015648400000000, -0.0006940500000000 ] - [ 0.0001685700000000, 0.0002020100000000, -0.0014505800000000 ] - [ -0.0001685700000000, 0.0002020100000000, -0.0014505800000000 ] - [ 0.0000000000000000, 0.0003611900000000, -0.0015048800000000 ] - [ -0.0000511200000000, 0.0083335300000000, 0.0006292800000000 ] - [ 0.0000511200000000, 0.0083335300000000, 0.0006292800000000 ] - [ 0.0000000000000000, 0.0088471900000000, 0.0005451800000000 ] - [ 0.0000905000000000, 0.0096666600000000, 0.0001215400000000 ] - [ -0.0000905000000000, 0.0096666600000000, 0.0001215400000000 ] - [ 0.0000000000000000, 0.0093237600000000, 0.0002086000000000 ] - [ 0.0000000000000000, -0.0185641000000000, -0.0328140700000000 ] - [ 0.0014403700000000, -0.0090023400000000, 0.0021306700000000 ] - [ -0.0014403700000000, -0.0090023400000000, 0.0021306700000000 ] - [ 0.0000000000000000, -0.0090673200000000, 0.0019134800000000 ] - [ -0.0003117400000000, -0.0093462100000000, 0.0002487900000000 ] - [ 0.0003117400000000, -0.0093462100000000, 0.0002487900000000 ] - [ 0.0000000000000000, -0.0007235600000000, 0.0019020200000000 ] - [ -0.0000218700000000, -0.0005640800000000, 0.0018285200000000 ] - [ 0.0000218700000000, -0.0005640800000000, 0.0018285200000000 ] - [ 0.0000000000000000, -0.0004063700000000, 0.0024790000000000 ] - [ -0.0000777600000000, -0.0003445800000000, 0.0024881600000000 ] - [ 0.0000777600000000, -0.0003445800000000, 0.0024881600000000 ] - [ 0.0000000000000000, -0.0012723500000000, -0.0009673500000000 ] - [ 0.0000474400000000, -0.0003833700000000, -0.0008003200000000 ] - [ -0.0000474400000000, -0.0003833700000000, -0.0008003200000000 ] - [ 0.0000000000000000, -0.0001894400000000, -0.0017037000000000 ] - [ -0.0003359100000000, -0.0000499100000000, -0.0015514900000000 ] - [ 0.0003359100000000, -0.0000499100000000, -0.0015514900000000 ] - [ -0.0000498000000000, 0.0003162100000000, 0.0035976000000000 ] - [ 0.0000498000000000, 0.0003162100000000, 0.0035976000000000 ] - [ 0.0000000000000000, 0.0002821000000000, 0.0031068500000000 ] - [ 0.0007037400000000, -0.0004686500000000, -0.0031509900000000 ] - [ -0.0007037400000000, -0.0004686500000000, -0.0031509900000000 ] - [ 0.0000000000000000, 0.0012137700000000, -0.0003967000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0088440900000000, 0.0016928500000000, 0.0008575600000000 ] - [ -0.0025352400000000, 0.0003323100000000, 0.0024123200000000 ] - [ -0.0025276600000000, 0.0031554800000000, -0.0007827000000000 ] - [ 0.0028992100000000, 0.0017550300000000, 0.0007935300000000 ] - [ -0.0013580900000000, 0.0013026200000000, 0.0001087400000000 ] - [ -0.0013581500000000, 0.0021953700000000, 0.0014878400000000 ] - [ 0.0012269500000000, -0.0013398700000000, 0.0015063200000000 ] - [ -0.0021403000000000, -0.0017557500000000, 0.0007993800000000 ] - [ 0.0011458200000000, -0.0021496400000000, 0.0000624800000000 ] - [ 0.0107001000000000, -0.0043708200000000, 0.0038734600000000 ] - [ -0.0037370600000000, -0.0017559500000000, 0.0008054000000000 ] - [ 0.0098915100000000, 0.0006624200000000, -0.0015222200000000 ] - [ 0.0013891700000000, 0.0017498300000000, 0.0007986400000000 ] - [ -0.0006464900000000, 0.0020653900000000, 0.0010778600000000 ] - [ -0.0006503500000000, 0.0014421000000000, 0.0005222400000000 ] - [ 0.0009954300000000, 0.0017445900000000, 0.0008197700000000 ] - [ -0.0005265900000000, 0.0019687100000000, 0.0003733800000000 ] - [ -0.0005336900000000, 0.0015395000000000, 0.0012394600000000 ] - [ 0.0002521500000000, -0.0015825900000000, 0.0010738800000000 ] - [ -0.0005068200000000, -0.0017550800000000, 0.0008042300000000 ] - [ 0.0002471800000000, -0.0019344300000000, 0.0005318800000000 ] - [ 0.0002103500000000, -0.0018351100000000, 0.0006125800000000 ] - [ -0.0004069300000000, -0.0017525100000000, 0.0008018100000000 ] - [ 0.0002070900000000, -0.0016720100000000, 0.0009897200000000 ] - [ 0.0003740700000000, 0.0056902900000000, -0.0019819300000000 ] - [ -0.0008708600000000, 0.0070340700000000, -0.0021442200000000 ] - [ 0.0003592200000000, 0.0083932500000000, -0.0023167200000000 ] - [ 0.0014846300000000, 0.0041125300000000, -0.0053838600000000 ] - [ -0.0020389400000000, 0.0070358800000000, -0.0021427800000000 ] - [ 0.0014791400000000, 0.0099620100000000, 0.0010952800000000 ] - [ 0.0191926100000000, -0.0065855700000000, -0.0018341000000000 ] - [ -0.0079216800000000, -0.0061926700000000, -0.0008566700000000 ] - [ -0.0079424400000000, -0.0078621900000000, -0.0034105200000000 ] - [ 0.0010941100000000, -0.0070391800000000, -0.0021534100000000 ] - [ -0.0001469700000000, -0.0059672600000000, -0.0054853700000000 ] - [ -0.0001705000000000, -0.0081005500000000, 0.0011557400000000 ] - [ 0.0014524600000000, 0.0115405300000000, -0.0024547100000000 ] - [ -0.0029629600000000, 0.0070449600000000, -0.0021443100000000 ] - [ 0.0013745400000000, 0.0025191100000000, -0.0018423400000000 ] - [ 0.0005842000000000, 0.0073481900000000, -0.0023068900000000 ] - [ -0.0012723800000000, 0.0070464300000000, -0.0021436600000000 ] - [ 0.0005704900000000, 0.0067358000000000, -0.0019772100000000 ] - [ 0.0007664900000000, -0.0070322700000000, -0.0021403000000000 ] - [ -0.0004334800000000, -0.0071004400000000, -0.0020967000000000 ] - [ -0.0004363400000000, -0.0069747300000000, -0.0021919700000000 ] - [ 0.0020228900000000, -0.0070450700000000, -0.0021424000000000 ] - [ -0.0010212500000000, -0.0074949100000000, -0.0024745200000000 ] - [ -0.0010170900000000, -0.0065905600000000, -0.0018085900000000 ] - [ -0.0794256100000000, 0.0003342800000000, -0.0022732500000000 ] - [ 0.0045713100000000, 0.0000365400000000, -0.0032747600000000 ] - [ 0.0045337600000000, 0.0008216400000000, 0.0009090000000000 ] - [ -0.0006770100000000, 0.0004323500000000, -0.0011469800000000 ] - [ 0.0005085100000000, 0.0009765100000000, -0.0008602800000000 ] - [ 0.0005183200000000, -0.0000877200000000, -0.0014468100000000 ] - [ -0.0007708700000000, 0.0089387300000000, 0.0004601600000000 ] - [ 0.0006020400000000, 0.0091563100000000, 0.0000858400000000 ] - [ 0.0006099300000000, 0.0087612700000000, 0.0007856000000000 ] - [ -0.0032052100000000, 0.0089620800000000, 0.0004374200000000 ] - [ 0.0015737500000000, 0.0092886800000000, 0.0003583100000000 ] - [ 0.0015725100000000, 0.0086349700000000, 0.0005181400000000 ] - [ 0.0100244400000000, -0.0280582800000000, -0.0058021300000000 ] - [ 0.0052997600000000, -0.0089626100000000, 0.0004375100000000 ] - [ 0.0100253000000000, 0.0099758600000000, 0.0066325700000000 ] - [ -0.0016332700000000, -0.0090187100000000, 0.0000709300000000 ] - [ 0.0028701500000000, -0.0089634700000000, 0.0004409000000000 ] - [ -0.0016054800000000, -0.0089040700000000, 0.0008095100000000 ] - [ 0.0016822800000000, 0.0054936200000000, 0.0041169500000000 ] - [ 0.0010026300000000, -0.0005092900000000, 0.0020625100000000 ] - [ 0.0016922300000000, -0.0064646300000000, 0.0000071200000000 ] - [ -0.0003144700000000, -0.0004761300000000, 0.0023160300000000 ] - [ 0.0006881300000000, -0.0005086500000000, 0.0020655100000000 ] - [ -0.0003108400000000, -0.0005382600000000, 0.0018242600000000 ] - [ -0.0001700200000000, 0.0009359100000000, -0.0028414900000000 ] - [ 0.0009929000000000, -0.0004337400000000, -0.0011634600000000 ] - [ -0.0001403400000000, -0.0018335400000000, 0.0005195200000000 ] - [ -0.0001641100000000, 0.0033632200000000, 0.0017396900000000 ] - [ 0.0009928500000000, -0.0004340100000000, -0.0011599100000000 ] - [ -0.0001463500000000, -0.0042049700000000, -0.0040373900000000 ] - [ -0.0022460500000000, 0.0004632000000000, 0.0021840400000000 ] - [ 0.0006738900000000, 0.0010000400000000, 0.0007205800000000 ] - [ 0.0006851700000000, 0.0000236900000000, 0.0033945700000000 ] - [ -0.0058236700000000, 0.0005325200000000, 0.0020143300000000 ] - [ 0.0071586500000000, -0.0025879300000000, 0.0084499300000000 ] - [ 0.0070708900000000, 0.0035677200000000, -0.0042496700000000 ] - [ -0.0004600600000000, 0.0004367300000000, -0.0011635800000000 ] - [ 0.0002397600000000, 0.0003159000000000, -0.0011639100000000 ] - [ 0.0002421800000000, 0.0005597700000000, -0.0011578400000000 ] - [ -0.0004600200000000, 0.0004438000000000, -0.0011609200000000 ] - [ 0.0002404600000000, 0.0004952500000000, -0.0008779000000000 ] - [ 0.0002413900000000, 0.0003836600000000, -0.0014417200000000 ] - [ -0.0010696700000000, 0.0090488800000000, 0.0003895300000000 ] - [ 0.0027234800000000, 0.0076252000000000, 0.0007831000000000 ] - [ 0.0027401700000000, 0.0102831800000000, 0.0000939200000000 ] - [ -0.0008010700000000, 0.0089625900000000, 0.0004418300000000 ] - [ 0.0004225700000000, 0.0083028800000000, 0.0002843800000000 ] - [ 0.0004298100000000, 0.0096046300000000, 0.0005924400000000 ] - [ -0.0001932500000000, -0.0085442300000000, 0.0003963700000000 ] - [ 0.0005036500000000, -0.0089588100000000, 0.0004384500000000 ] - [ -0.0001880900000000, -0.0093756800000000, 0.0004783100000000 ] - [ -0.0005135200000000, -0.0074860500000000, 0.0005334500000000 ] - [ 0.0010265400000000, -0.0089576900000000, 0.0004381600000000 ] - [ -0.0005126200000000, -0.0104216900000000, 0.0003443400000000 ] - [ -0.0002347100000000, -0.0008356400000000, 0.0004045800000000 ] - [ 0.0003863400000000, -0.0005102000000000, 0.0020635200000000 ] - [ -0.0002280500000000, -0.0001810200000000, 0.0037205900000000 ] - [ -0.0001923900000000, -0.0005554500000000, 0.0023308800000000 ] - [ 0.0005011000000000, -0.0005120700000000, 0.0020615700000000 ] - [ -0.0001868700000000, -0.0004676300000000, 0.0017894300000000 ] - [ -0.0000019100000000, -0.0014259200000000, 0.0001745000000000 ] - [ 0.0008452300000000, -0.0004385700000000, -0.0011603100000000 ] - [ 0.0000131500000000, 0.0005673900000000, -0.0025014700000000 ] - [ -0.0002083800000000, -0.0005719000000000, -0.0011378500000000 ] - [ 0.0003988200000000, -0.0004398300000000, -0.0011588300000000 ] - [ -0.0002056900000000, -0.0003046800000000, -0.0011816700000000 ] - [ -0.0004935100000000, 0.0005126000000000, 0.0020596000000000 ] - [ 0.0003340600000000, 0.0006033100000000, 0.0021320000000000 ] - [ 0.0003348000000000, 0.0004203800000000, 0.0019887400000000 ] - [ -0.0002308100000000, 0.0005089800000000, 0.0020661800000000 ] - [ 0.0001190900000000, 0.0005510100000000, 0.0020565300000000 ] - [ 0.0001202400000000, 0.0004677600000000, 0.0020734100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0313691800000000, -0.0046938800000000 ] - [ -0.0037281700000000, 0.0045163300000000, 0.0013094400000000 ] - [ 0.0037281700000000, 0.0045163300000000, 0.0013094400000000 ] - [ 0.0000000000000000, 0.0041767000000000, -0.0020399000000000 ] - [ -0.0016167700000000, 0.0032901900000000, -0.0005390200000000 ] - [ 0.0016167700000000, 0.0032901900000000, -0.0005390200000000 ] - [ 0.0069861600000000, 0.0041056700000000, -0.0025657200000000 ] - [ 0.0000000000000000, 0.0001995000000000, -0.0001073300000000 ] - [ -0.0069861600000000, 0.0041056700000000, -0.0025657200000000 ] - [ -0.0094443500000000, 0.0117822900000000, -0.0010844000000000 ] - [ 0.0000000000000000, -0.0001795600000000, 0.0026397300000000 ] - [ 0.0094443500000000, 0.0117822900000000, -0.0010844000000000 ] - [ 0.0000000000000000, -0.0013718300000000, -0.0006249900000000 ] - [ 0.0007286800000000, 0.0000143200000000, -0.0001400900000000 ] - [ -0.0007286800000000, 0.0000143200000000, -0.0001400900000000 ] - [ 0.0000000000000000, -0.0015921800000000, 0.0046014400000000 ] - [ 0.0007027100000000, 0.0000454000000000, 0.0026848400000000 ] - [ -0.0007027100000000, 0.0000454000000000, 0.0026848400000000 ] - [ -0.0002680800000000, -0.0051393900000000, 0.0000984600000000 ] - [ 0.0000000000000000, -0.0037451800000000, 0.0005673600000000 ] - [ 0.0002680800000000, -0.0051393900000000, 0.0000984600000000 ] - [ -0.0001929200000000, -0.0035894900000000, 0.0001016000000000 ] - [ 0.0000000000000000, -0.0030184300000000, 0.0002672300000000 ] - [ 0.0001929200000000, -0.0035894900000000, 0.0001016000000000 ] - [ -0.0033442800000000, 0.0059101200000000, -0.0011897400000000 ] - [ 0.0000000000000000, 0.0073386400000000, -0.0022483500000000 ] - [ 0.0033442800000000, 0.0059101200000000, -0.0011897400000000 ] - [ -0.0014079600000000, 0.0038254900000000, -0.0102896600000000 ] - [ 0.0000000000000000, 0.0077918000000000, -0.0017427100000000 ] - [ 0.0014079600000000, 0.0038254900000000, -0.0102896600000000 ] - [ 0.0000000000000000, 0.1700517200000000, 0.0763736800000000 ] - [ 0.0084954600000000, -0.0017383600000000, -0.0032687100000000 ] - [ -0.0084954600000000, -0.0017383600000000, -0.0032687100000000 ] - [ 0.0000000000000000, -0.0081456500000000, -0.0041029200000000 ] - [ 0.0007646100000000, -0.0063585700000000, -0.0029306800000000 ] - [ -0.0007646100000000, -0.0063585700000000, -0.0029306800000000 ] - [ 0.0039606900000000, 0.0017448100000000, -0.0028379400000000 ] - [ 0.0000000000000000, 0.0053473500000000, -0.0032594400000000 ] - [ -0.0039606900000000, 0.0017448100000000, -0.0028379400000000 ] - [ 0.0006403300000000, 0.0068166200000000, -0.0019147400000000 ] - [ 0.0000000000000000, 0.0070822800000000, -0.0020692800000000 ] - [ -0.0006403300000000, 0.0068166200000000, -0.0019147400000000 ] - [ 0.0000000000000000, -0.0113247300000000, -0.0029822100000000 ] - [ -0.0007364500000000, -0.0087771500000000, -0.0020892100000000 ] - [ 0.0007364500000000, -0.0087771500000000, -0.0020892100000000 ] - [ 0.0000000000000000, -0.0111878000000000, -0.0018916600000000 ] - [ -0.0013446100000000, -0.0096652500000000, -0.0017524400000000 ] - [ 0.0013446100000000, -0.0096652500000000, -0.0017524400000000 ] - [ 0.0000000000000000, -0.2610978900000000, -0.0721927000000000 ] - [ 0.0003808900000000, -0.0054270300000000, -0.0032771900000000 ] - [ -0.0003808900000000, -0.0054270300000000, -0.0032771900000000 ] - [ 0.0000000000000000, -0.0016003000000000, 0.0022704700000000 ] - [ -0.0005284300000000, -0.0011486800000000, -0.0000488000000000 ] - [ 0.0005284300000000, -0.0011486800000000, -0.0000488000000000 ] - [ 0.0000000000000000, 0.0146744600000000, -0.0081047200000000 ] - [ 0.0012804600000000, 0.0096578800000000, 0.0004856500000000 ] - [ -0.0012804600000000, 0.0096578800000000, 0.0004856500000000 ] - [ 0.0000000000000000, 0.0107711200000000, 0.0008569500000000 ] - [ 0.0024971100000000, 0.0101581800000000, 0.0010184400000000 ] - [ -0.0024971100000000, 0.0101581800000000, 0.0010184400000000 ] - [ -0.0223423200000000, 0.0037022700000000, 0.0013849000000000 ] - [ 0.0000000000000000, -0.0090190900000000, -0.0006245500000000 ] - [ 0.0223423200000000, 0.0037022700000000, 0.0013849000000000 ] - [ -0.0010356300000000, -0.0093648300000000, 0.0010184800000000 ] - [ 0.0000000000000000, -0.0092585700000000, 0.0006155800000000 ] - [ 0.0010356300000000, -0.0093648300000000, 0.0010184800000000 ] - [ 0.0089184700000000, 0.0075757700000000, 0.0088390400000000 ] - [ 0.0000000000000000, -0.0012447300000000, 0.0014758500000000 ] - [ -0.0089184700000000, 0.0075757700000000, 0.0088390400000000 ] - [ 0.0003716400000000, -0.0011377800000000, 0.0014643800000000 ] - [ 0.0000000000000000, -0.0006139700000000, 0.0023894700000000 ] - [ -0.0003716400000000, -0.0011377800000000, 0.0014643800000000 ] - [ 0.0038083300000000, -0.0025186800000000, -0.0069101500000000 ] - [ 0.0000000000000000, -0.0021216400000000, -0.0015003300000000 ] - [ -0.0038083300000000, -0.0025186800000000, -0.0069101500000000 ] - [ 0.0013875600000000, -0.0025520000000000, 0.0011405300000000 ] - [ 0.0000000000000000, -0.0021218400000000, -0.0012049400000000 ] - [ -0.0013875600000000, -0.0025520000000000, 0.0011405300000000 ] - [ 0.0000000000000000, -0.0220466000000000, 0.0359353000000000 ] - [ -0.0007491400000000, -0.0009742600000000, 0.0040098100000000 ] - [ 0.0007491400000000, -0.0009742600000000, 0.0040098100000000 ] - [ 0.0000000000000000, -0.0020272000000000, -0.0020205500000000 ] - [ 0.0014761100000000, -0.0003178900000000, 0.0030971700000000 ] - [ -0.0014761100000000, -0.0003178900000000, 0.0030971700000000 ] - [ 0.0000000000000000, 0.0034862100000000, 0.0000913100000000 ] - [ -0.0000553300000000, 0.0024301900000000, -0.0007391400000000 ] - [ 0.0000553300000000, 0.0024301900000000, -0.0007391400000000 ] - [ 0.0000000000000000, 0.0034813600000000, -0.0008794400000000 ] - [ 0.0001225400000000, 0.0024280400000000, -0.0008288900000000 ] - [ -0.0001225400000000, 0.0024280400000000, -0.0008288900000000 ] - [ 0.0000000000000000, 0.0226905400000000, -0.0052105700000000 ] - [ -0.0028746500000000, 0.0096605700000000, -0.0002641400000000 ] - [ 0.0028746500000000, 0.0096605700000000, -0.0002641400000000 ] - [ 0.0000000000000000, 0.0096180300000000, 0.0011348900000000 ] - [ -0.0003630700000000, 0.0088134400000000, 0.0005369200000000 ] - [ 0.0003630700000000, 0.0088134400000000, 0.0005369200000000 ] - [ 0.0008376300000000, -0.0073352900000000, 0.0006840000000000 ] - [ 0.0000000000000000, -0.0083051200000000, 0.0005990600000000 ] - [ -0.0008376300000000, -0.0073352900000000, 0.0006840000000000 ] - [ 0.0005807900000000, -0.0059885900000000, 0.0006927700000000 ] - [ 0.0000000000000000, -0.0081514300000000, 0.0007057100000000 ] - [ -0.0005807900000000, -0.0059885900000000, 0.0006927700000000 ] - [ -0.0004489000000000, 0.0008737000000000, 0.0048328500000000 ] - [ 0.0000000000000000, 0.0003126200000000, 0.0035157300000000 ] - [ 0.0004489000000000, 0.0008737000000000, 0.0048328500000000 ] - [ -0.0003261900000000, -0.0003413100000000, 0.0011759000000000 ] - [ 0.0000000000000000, -0.0003970300000000, 0.0015899000000000 ] - [ 0.0003261900000000, -0.0003413100000000, 0.0011759000000000 ] - [ -0.0009963700000000, 0.0037797600000000, -0.0034186000000000 ] - [ 0.0000000000000000, 0.0016907000000000, -0.0016362000000000 ] - [ 0.0009963700000000, 0.0037797600000000, -0.0034186000000000 ] - [ -0.0001332000000000, 0.0009667700000000, -0.0006291900000000 ] - [ 0.0000000000000000, 0.0005410200000000, -0.0006869700000000 ] - [ 0.0001332000000000, 0.0009667700000000, -0.0006291900000000 ] - [ 0.0000000000000000, 0.0020209800000000, 0.0010550300000000 ] - [ 0.0001758400000000, 0.0016628700000000, 0.0010826600000000 ] - [ -0.0001758400000000, 0.0016628700000000, 0.0010826600000000 ] - [ 0.0000000000000000, 0.0012631300000000, 0.0015534600000000 ] - [ 0.0000782000000000, 0.0009455700000000, 0.0018533700000000 ] - [ -0.0000782000000000, 0.0009455700000000, 0.0018533700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0262499700000000, 0.0050022200000000 ] - [ 0.0037155800000000, -0.0009937000000000, 0.0002821400000000 ] - [ -0.0037155800000000, -0.0009937000000000, 0.0002821400000000 ] - [ 0.0000000000000000, -0.0006522000000000, 0.0036555400000000 ] - [ 0.0016147700000000, 0.0002294000000000, 0.0021501600000000 ] - [ -0.0016147700000000, 0.0002294000000000, 0.0021501600000000 ] - [ -0.0070341700000000, -0.0075937300000000, 0.0042097000000000 ] - [ 0.0000000000000000, -0.0036957100000000, 0.0017186100000000 ] - [ 0.0070341700000000, -0.0075937300000000, 0.0042097000000000 ] - [ 0.0096051000000000, -0.0152441800000000, 0.0027848200000000 ] - [ 0.0000000000000000, -0.0033144100000000, -0.0010359500000000 ] - [ -0.0096051000000000, -0.0152441800000000, 0.0027848200000000 ] - [ 0.0000000000000000, 0.0048664900000000, 0.0022349500000000 ] - [ -0.0007271000000000, 0.0034834900000000, 0.0017477700000000 ] - [ 0.0007271000000000, 0.0034834900000000, 0.0017477700000000 ] - [ 0.0000000000000000, 0.0050940500000000, -0.0030019800000000 ] - [ -0.0007020000000000, 0.0034550100000000, -0.0010799400000000 ] - [ 0.0007020000000000, 0.0034550100000000, -0.0010799400000000 ] - [ 0.0002658100000000, 0.0016220100000000, 0.0015001700000000 ] - [ 0.0000000000000000, 0.0002312900000000, 0.0010328400000000 ] - [ -0.0002658100000000, 0.0016220100000000, 0.0015001700000000 ] - [ 0.0001903600000000, 0.0000726700000000, 0.0015040000000000 ] - [ 0.0000000000000000, -0.0004956900000000, 0.0013379900000000 ] - [ -0.0001903600000000, 0.0000726700000000, 0.0015040000000000 ] - [ 0.0033151800000000, 0.0081516900000000, -0.0030679700000000 ] - [ 0.0000000000000000, 0.0067464800000000, -0.0020279000000000 ] - [ -0.0033151800000000, 0.0081516900000000, -0.0030679700000000 ] - [ 0.0013998200000000, 0.0102690400000000, 0.0059573100000000 ] - [ 0.0000000000000000, 0.0062911600000000, -0.0025437100000000 ] - [ -0.0013998200000000, 0.0102690400000000, 0.0059573100000000 ] - [ 0.0000000000000000, -0.1926058600000000, -0.0861382800000000 ] - [ -0.0085190300000000, -0.0123738000000000, -0.0010217000000000 ] - [ 0.0085190300000000, -0.0123738000000000, -0.0010217000000000 ] - [ 0.0000000000000000, -0.0059175800000000, -0.0001122700000000 ] - [ -0.0007647100000000, -0.0077145300000000, -0.0013175000000000 ] - [ 0.0007647100000000, -0.0077145300000000, -0.0013175000000000 ] - [ -0.0039690100000000, 0.0123035100000000, -0.0014413900000000 ] - [ 0.0000000000000000, 0.0087283100000000, -0.0010228400000000 ] - [ 0.0039690100000000, 0.0123035100000000, -0.0014413900000000 ] - [ -0.0006365000000000, 0.0072465900000000, -0.0023699800000000 ] - [ 0.0000000000000000, 0.0069840400000000, -0.0022138800000000 ] - [ 0.0006365000000000, 0.0072465900000000, -0.0023699800000000 ] - [ 0.0000000000000000, -0.0027851000000000, -0.0013066000000000 ] - [ 0.0007293300000000, -0.0053122100000000, -0.0021913700000000 ] - [ -0.0007293300000000, -0.0053122100000000, -0.0021913700000000 ] - [ 0.0000000000000000, -0.0029041000000000, -0.0023926800000000 ] - [ 0.0013394100000000, -0.0044187000000000, -0.0025313000000000 ] - [ -0.0013394100000000, -0.0044187000000000, -0.0025313000000000 ] - [ 0.0000000000000000, 0.2681228900000000, 0.0770620500000000 ] - [ -0.0004041900000000, 0.0063172500000000, 0.0009912900000000 ] - [ 0.0004041900000000, 0.0063172500000000, 0.0009912900000000 ] - [ 0.0000000000000000, 0.0024392000000000, -0.0046387400000000 ] - [ 0.0005360600000000, 0.0020057800000000, -0.0022873700000000 ] - [ -0.0005360600000000, 0.0020057800000000, -0.0022873700000000 ] - [ 0.0000000000000000, 0.0033152900000000, 0.0089047900000000 ] - [ -0.0012667800000000, 0.0082682900000000, 0.0003947800000000 ] - [ 0.0012667800000000, 0.0082682900000000, 0.0003947800000000 ] - [ 0.0000000000000000, 0.0071516200000000, 0.0000247200000000 ] - [ -0.0024925400000000, 0.0077606200000000, -0.0001380500000000 ] - [ 0.0024925400000000, 0.0077606200000000, -0.0001380500000000 ] - [ 0.0225324400000000, -0.0215865700000000, -0.0005046400000000 ] - [ 0.0000000000000000, -0.0088980200000000, 0.0015007600000000 ] - [ -0.0225324400000000, -0.0215865700000000, -0.0005046400000000 ] - [ 0.0010275700000000, -0.0085514800000000, -0.0001501000000000 ] - [ 0.0000000000000000, -0.0086583000000000, 0.0002560800000000 ] - [ -0.0010275700000000, -0.0085514800000000, -0.0001501000000000 ] - [ -0.0088372500000000, -0.0085523300000000, -0.0046640200000000 ] - [ 0.0000000000000000, 0.0002245000000000, 0.0026496900000000 ] - [ 0.0088372500000000, -0.0085523300000000, -0.0046640200000000 ] - [ -0.0003682400000000, 0.0001096300000000, 0.0026364000000000 ] - [ 0.0000000000000000, -0.0004104900000000, 0.0017240000000000 ] - [ 0.0003682400000000, 0.0001096300000000, 0.0026364000000000 ] - [ -0.0037589900000000, 0.0016442300000000, 0.0045547900000000 ] - [ 0.0000000000000000, 0.0012347700000000, -0.0008200100000000 ] - [ 0.0037589900000000, 0.0016442300000000, 0.0045547900000000 ] - [ -0.0013827500000000, 0.0016111100000000, -0.0034661300000000 ] - [ 0.0000000000000000, 0.0012345400000000, -0.0011175600000000 ] - [ 0.0013827500000000, 0.0016111100000000, -0.0034661300000000 ] - [ 0.0000000000000000, 0.0235978100000000, -0.0322655700000000 ] - [ 0.0007575600000000, 0.0019914900000000, 0.0001148600000000 ] - [ -0.0007575600000000, 0.0019914900000000, 0.0001148600000000 ] - [ 0.0000000000000000, 0.0031138900000000, 0.0060136800000000 ] - [ -0.0015345400000000, 0.0013693000000000, 0.0009711400000000 ] - [ 0.0015345400000000, 0.0013693000000000, 0.0009711400000000 ] - [ 0.0000000000000000, -0.0025925300000000, -0.0024019700000000 ] - [ 0.0000558200000000, -0.0015438300000000, -0.0015791600000000 ] - [ -0.0000558200000000, -0.0015438300000000, -0.0015791600000000 ] - [ 0.0000000000000000, -0.0025969700000000, -0.0014387300000000 ] - [ -0.0001220000000000, -0.0015460100000000, -0.0014928800000000 ] - [ 0.0001220000000000, -0.0015460100000000, -0.0014928800000000 ] - [ 0.0000000000000000, -0.0048634200000000, 0.0061205300000000 ] - [ 0.0028728400000000, 0.0082591500000000, 0.0011416900000000 ] - [ -0.0028728400000000, 0.0082591500000000, 0.0011416900000000 ] - [ 0.0000000000000000, 0.0083130700000000, -0.0002560400000000 ] - [ 0.0003613000000000, 0.0091139200000000, 0.0003397200000000 ] - [ -0.0003613000000000, 0.0091139200000000, 0.0003397200000000 ] - [ -0.0008303900000000, -0.0105765500000000, 0.0001951300000000 ] - [ 0.0000000000000000, -0.0096124800000000, 0.0002806300000000 ] - [ 0.0008303900000000, -0.0105765500000000, 0.0001951300000000 ] - [ -0.0005761600000000, -0.0119250000000000, 0.0001838700000000 ] - [ 0.0000000000000000, -0.0097670500000000, 0.0001725800000000 ] - [ 0.0005761600000000, -0.0119250000000000, 0.0001838700000000 ] - [ 0.0004499500000000, -0.0018898600000000, -0.0007072300000000 ] - [ 0.0000000000000000, -0.0013301600000000, 0.0006066500000000 ] - [ -0.0004499500000000, -0.0018898600000000, -0.0007072300000000 ] - [ 0.0003264900000000, -0.0006740400000000, 0.0029499200000000 ] - [ 0.0000000000000000, -0.0006190300000000, 0.0025337800000000 ] - [ -0.0003264900000000, -0.0006740400000000, 0.0029499200000000 ] - [ 0.0009978200000000, -0.0046479800000000, 0.0010933200000000 ] - [ 0.0000000000000000, -0.0025598900000000, -0.0006857300000000 ] - [ -0.0009978200000000, -0.0046479800000000, 0.0010933200000000 ] - [ 0.0001334600000000, -0.0018327200000000, -0.0016949000000000 ] - [ 0.0000000000000000, -0.0014095800000000, -0.0016363900000000 ] - [ -0.0001334600000000, -0.0018327200000000, -0.0016949000000000 ] - [ 0.0000000000000000, -0.0009988900000000, 0.0030666300000000 ] - [ -0.0001747900000000, -0.0006417000000000, 0.0030395300000000 ] - [ 0.0001747900000000, -0.0006417000000000, 0.0030395300000000 ] - [ 0.0000000000000000, -0.0002375200000000, 0.0025590700000000 ] - [ -0.0000773300000000, 0.0000775400000000, 0.0022626400000000 ] - [ 0.0000773300000000, 0.0000775400000000, 0.0022626400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0209139300000000, 0.0217592300000000 ] - [ 0.0001951500000000, 0.0022508100000000, 0.0022670800000000 ] - [ -0.0001951500000000, 0.0022508100000000, 0.0022670800000000 ] - [ 0.0000000000000000, -0.0002452200000000, -0.0019186900000000 ] - [ -0.0006479000000000, 0.0009777700000000, -0.0004388700000000 ] - [ 0.0006479000000000, 0.0009777700000000, -0.0004388700000000 ] - [ 0.0039941200000000, -0.0000915500000000, -0.0045045000000000 ] - [ 0.0000000000000000, -0.0016468300000000, -0.0008620600000000 ] - [ -0.0039941200000000, -0.0000915500000000, -0.0045045000000000 ] - [ -0.0049685400000000, -0.0019855500000000, 0.0076295700000000 ] - [ 0.0000000000000000, -0.0019127800000000, 0.0026065200000000 ] - [ 0.0049685400000000, -0.0019855500000000, 0.0076295700000000 ] - [ 0.0000000000000000, 0.0007850800000000, -0.0015544900000000 ] - [ 0.0006392600000000, 0.0015935800000000, -0.0006072900000000 ] - [ -0.0006392600000000, 0.0015935800000000, -0.0006072900000000 ] - [ 0.0000000000000000, 0.0002748900000000, 0.0047986400000000 ] - [ 0.0005695200000000, 0.0017434400000000, 0.0022861300000000 ] - [ -0.0005695200000000, 0.0017434400000000, 0.0022861300000000 ] - [ 0.0001995800000000, -0.0031410800000000, 0.0007853800000000 ] - [ 0.0000000000000000, -0.0022804600000000, 0.0010008600000000 ] - [ -0.0001995800000000, -0.0031410800000000, 0.0007853800000000 ] - [ 0.0001827400000000, -0.0016271400000000, 0.0004493400000000 ] - [ 0.0000000000000000, -0.0016314600000000, 0.0005165800000000 ] - [ -0.0001827400000000, -0.0016271400000000, 0.0004493400000000 ] - [ 0.0013796200000000, 0.0084045300000000, -0.0039610900000000 ] - [ 0.0000000000000000, 0.0064500200000000, -0.0029314100000000 ] - [ -0.0013796200000000, 0.0084045300000000, -0.0039610900000000 ] - [ -0.0007544300000000, 0.0033182600000000, -0.0003232000000000 ] - [ 0.0000000000000000, 0.0068381100000000, -0.0015123400000000 ] - [ 0.0007544300000000, 0.0033182600000000, -0.0003232000000000 ] - [ 0.0000000000000000, 0.0670532200000000, 0.0994895800000000 ] - [ 0.0037328600000000, -0.0040609300000000, -0.0022663200000000 ] - [ -0.0037328600000000, -0.0040609300000000, -0.0022663200000000 ] - [ 0.0000000000000000, -0.0065765000000000, -0.0107992000000000 ] - [ -0.0001239700000000, -0.0069137700000000, -0.0051844100000000 ] - [ 0.0001239700000000, -0.0069137700000000, -0.0051844100000000 ] - [ 0.0059420400000000, 0.0046368900000000, -0.0033502200000000 ] - [ 0.0000000000000000, 0.0066810300000000, -0.0026097500000000 ] - [ -0.0059420400000000, 0.0046368900000000, -0.0033502200000000 ] - [ -0.0006272700000000, 0.0092858300000000, -0.0018554700000000 ] - [ 0.0000000000000000, 0.0085949600000000, -0.0018006300000000 ] - [ 0.0006272700000000, 0.0092858300000000, -0.0018554700000000 ] - [ 0.0000000000000000, -0.0064624300000000, -0.0023334500000000 ] - [ 0.0003586800000000, -0.0071432200000000, -0.0025032700000000 ] - [ -0.0003586800000000, -0.0071432200000000, -0.0025032700000000 ] - [ 0.0000000000000000, -0.0086971800000000, -0.0016055700000000 ] - [ -0.0002212400000000, -0.0080162200000000, -0.0017545200000000 ] - [ 0.0002212400000000, -0.0080162200000000, -0.0017545200000000 ] - [ 0.0000000000000000, -0.0728116100000000, -0.1582237700000000 ] - [ 0.0020930000000000, -0.0017041300000000, -0.0043235300000000 ] - [ -0.0020930000000000, -0.0017041300000000, -0.0043235300000000 ] - [ 0.0000000000000000, 0.0039129100000000, 0.0029230500000000 ] - [ -0.0002918000000000, 0.0015609300000000, 0.0004799000000000 ] - [ 0.0002918000000000, 0.0015609300000000, 0.0004799000000000 ] - [ 0.0000000000000000, 0.0069886600000000, 0.0035359000000000 ] - [ -0.0007397100000000, 0.0087530500000000, 0.0002301000000000 ] - [ 0.0007397100000000, 0.0087530500000000, 0.0002301000000000 ] - [ 0.0000000000000000, 0.0105424400000000, 0.0004118600000000 ] - [ 0.0007751800000000, 0.0099392000000000, 0.0004655300000000 ] - [ -0.0007751800000000, 0.0099392000000000, 0.0004655300000000 ] - [ -0.0118869000000000, -0.0060933700000000, -0.0055948200000000 ] - [ 0.0000000000000000, -0.0093986400000000, -0.0004725600000000 ] - [ 0.0118869000000000, -0.0060933700000000, -0.0055948200000000 ] - [ 0.0013689500000000, -0.0101746100000000, 0.0015687400000000 ] - [ 0.0000000000000000, -0.0097234400000000, 0.0011723200000000 ] - [ -0.0013689500000000, -0.0101746100000000, 0.0015687400000000 ] - [ -0.0001473100000000, 0.0000885700000000, -0.0011054800000000 ] - [ 0.0000000000000000, -0.0008039900000000, 0.0013859600000000 ] - [ 0.0001473100000000, 0.0000885700000000, -0.0011054800000000 ] - [ 0.0000371100000000, 0.0003727400000000, 0.0042607900000000 ] - [ 0.0000000000000000, 0.0000396500000000, 0.0031432600000000 ] - [ -0.0000371100000000, 0.0003727400000000, 0.0042607900000000 ] - [ -0.0028900300000000, -0.0027478800000000, 0.0006193700000000 ] - [ 0.0000000000000000, -0.0003947400000000, -0.0013011500000000 ] - [ 0.0028900300000000, -0.0027478800000000, 0.0006193700000000 ] - [ 0.0016874300000000, 0.0053195300000000, 0.0006147900000000 ] - [ 0.0000000000000000, -0.0000974100000000, -0.0013035200000000 ] - [ -0.0016874300000000, 0.0053195300000000, 0.0006147900000000 ] - [ 0.0000000000000000, 0.0097982600000000, 0.0229132900000000 ] - [ -0.0005285200000000, 0.0000786800000000, 0.0029854700000000 ] - [ 0.0005285200000000, 0.0000786800000000, 0.0029854700000000 ] - [ 0.0000000000000000, -0.0091891100000000, 0.0263133000000000 ] - [ 0.0059107400000000, -0.0023768900000000, 0.0071982400000000 ] - [ -0.0059107400000000, -0.0023768900000000, 0.0071982400000000 ] - [ 0.0000000000000000, 0.0007186800000000, -0.0011978100000000 ] - [ -0.0002818700000000, 0.0007706900000000, -0.0010138900000000 ] - [ 0.0002818700000000, 0.0007706900000000, -0.0010138900000000 ] - [ 0.0000000000000000, 0.0016839400000000, -0.0011992400000000 ] - [ 0.0000030800000000, 0.0008579800000000, -0.0010156200000000 ] - [ -0.0000030800000000, 0.0008579800000000, -0.0010156200000000 ] - [ 0.0000000000000000, 0.0238981600000000, -0.0070188500000000 ] - [ -0.0016419100000000, 0.0086189300000000, 0.0001296900000000 ] - [ 0.0016419100000000, 0.0086189300000000, 0.0001296900000000 ] - [ 0.0000000000000000, 0.0065462500000000, 0.0010655300000000 ] - [ 0.0002239000000000, 0.0078487200000000, 0.0007342200000000 ] - [ -0.0002239000000000, 0.0078487200000000, 0.0007342200000000 ] - [ -0.0004180100000000, -0.0089963300000000, 0.0003412500000000 ] - [ 0.0000000000000000, -0.0086863900000000, 0.0003863000000000 ] - [ 0.0004180100000000, -0.0089963300000000, 0.0003412500000000 ] - [ 0.0000455100000000, -0.0079616800000000, 0.0006729000000000 ] - [ 0.0000000000000000, -0.0085642100000000, 0.0005354600000000 ] - [ -0.0000455100000000, -0.0079616800000000, 0.0006729000000000 ] - [ -0.0005400400000000, 0.0003276800000000, 0.0038966000000000 ] - [ 0.0000000000000000, -0.0002840100000000, 0.0028000900000000 ] - [ 0.0005400400000000, 0.0003276800000000, 0.0038966000000000 ] - [ -0.0001695200000000, -0.0010587900000000, 0.0006738500000000 ] - [ 0.0000000000000000, -0.0009607800000000, 0.0011482600000000 ] - [ 0.0001695200000000, -0.0010587900000000, 0.0006738500000000 ] - [ -0.0013357100000000, 0.0018219200000000, -0.0027322800000000 ] - [ 0.0000000000000000, 0.0000403100000000, -0.0014992900000000 ] - [ 0.0013357100000000, 0.0018219200000000, -0.0027322800000000 ] - [ -0.0000209900000000, -0.0009735300000000, -0.0001386000000000 ] - [ 0.0000000000000000, -0.0009138500000000, -0.0004521700000000 ] - [ 0.0000209900000000, -0.0009735300000000, -0.0001386000000000 ] - [ 0.0000000000000000, 0.0012533800000000, 0.0010770700000000 ] - [ -0.0001350000000000, 0.0010726000000000, 0.0013197700000000 ] - [ 0.0001350000000000, 0.0010726000000000, 0.0013197700000000 ] - [ 0.0000000000000000, 0.0002380100000000, 0.0026935400000000 ] - [ -0.0000459400000000, 0.0003528400000000, 0.0025243600000000 ] - [ 0.0000459400000000, 0.0003528400000000, 0.0025243600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0253854000000000, -0.0204105300000000 ] - [ -0.0001882300000000, 0.0012653800000000, -0.0006672100000000 ] - [ 0.0001882300000000, 0.0012653800000000, -0.0006672100000000 ] - [ 0.0000000000000000, 0.0037364600000000, 0.0035203900000000 ] - [ 0.0006453700000000, 0.0025247700000000, 0.0020451300000000 ] - [ -0.0006453700000000, 0.0025247700000000, 0.0020451300000000 ] - [ -0.0040155700000000, -0.0034364100000000, 0.0060832300000000 ] - [ 0.0000000000000000, -0.0018580200000000, 0.0024555500000000 ] - [ 0.0040155700000000, -0.0034364100000000, 0.0060832300000000 ] - [ 0.0054485200000000, -0.0016183100000000, -0.0057314700000000 ] - [ 0.0000000000000000, -0.0015943000000000, -0.0009831800000000 ] - [ -0.0054485200000000, -0.0016183100000000, -0.0057314700000000 ] - [ 0.0000000000000000, 0.0027274100000000, 0.0031466000000000 ] - [ -0.0006390600000000, 0.0019117900000000, 0.0022029400000000 ] - [ 0.0006390600000000, 0.0019117900000000, 0.0022029400000000 ] - [ 0.0000000000000000, 0.0032335300000000, -0.0031839900000000 ] - [ -0.0005695400000000, 0.0017639300000000, -0.0006687300000000 ] - [ 0.0005695400000000, 0.0017639300000000, -0.0006687300000000 ] - [ -0.0001986900000000, -0.0003708900000000, 0.0008181200000000 ] - [ 0.0000000000000000, -0.0012309800000000, 0.0006023500000000 ] - [ 0.0001986900000000, -0.0003708900000000, 0.0008181200000000 ] - [ -0.0001822200000000, -0.0018771100000000, 0.0011592400000000 ] - [ 0.0000000000000000, -0.0018737900000000, 0.0010921300000000 ] - [ 0.0001822200000000, -0.0018771100000000, 0.0011592400000000 ] - [ -0.0013863800000000, 0.0056762700000000, -0.0003284300000000 ] - [ 0.0000000000000000, 0.0076264500000000, -0.0013565100000000 ] - [ 0.0013863800000000, 0.0056762700000000, -0.0003284300000000 ] - [ 0.0007470000000000, 0.0107346100000000, -0.0039209900000000 ] - [ 0.0000000000000000, 0.0072388300000000, -0.0027688100000000 ] - [ -0.0007470000000000, 0.0107346100000000, -0.0039209900000000 ] - [ 0.0000000000000000, -0.0842454600000000, -0.1049420200000000 ] - [ -0.0036786400000000, -0.0099874700000000, -0.0020228100000000 ] - [ 0.0036786400000000, -0.0099874700000000, -0.0020228100000000 ] - [ 0.0000000000000000, -0.0075113500000000, 0.0064935400000000 ] - [ 0.0001111400000000, -0.0071632000000000, 0.0009003400000000 ] - [ -0.0001111400000000, -0.0071632000000000, 0.0009003400000000 ] - [ -0.0059753000000000, 0.0094164600000000, -0.0009350000000000 ] - [ 0.0000000000000000, 0.0073911600000000, -0.0016797600000000 ] - [ 0.0059753000000000, 0.0094164600000000, -0.0009350000000000 ] - [ 0.0006158900000000, 0.0048129900000000, -0.0024265800000000 ] - [ 0.0000000000000000, 0.0054904200000000, -0.0024822000000000 ] - [ -0.0006158900000000, 0.0048129900000000, -0.0024265800000000 ] - [ 0.0000000000000000, -0.0076185300000000, -0.0019529600000000 ] - [ -0.0003608600000000, -0.0069352100000000, -0.0017852600000000 ] - [ 0.0003608600000000, -0.0069352100000000, -0.0017852600000000 ] - [ 0.0000000000000000, -0.0053830200000000, -0.0026790600000000 ] - [ 0.0002227500000000, -0.0060625600000000, -0.0025288600000000 ] - [ -0.0002227500000000, -0.0060625600000000, -0.0025288600000000 ] - [ 0.0000000000000000, 0.0763693200000000, 0.1564963100000000 ] - [ -0.0020904900000000, 0.0025634500000000, 0.0019890900000000 ] - [ 0.0020904900000000, 0.0025634500000000, 0.0019890900000000 ] - [ 0.0000000000000000, -0.0029977800000000, -0.0052219500000000 ] - [ 0.0002950800000000, -0.0006781000000000, -0.0027967800000000 ] - [ -0.0002950800000000, -0.0006781000000000, -0.0027967800000000 ] - [ 0.0000000000000000, 0.0109165700000000, -0.0026678500000000 ] - [ 0.0007418900000000, 0.0091655900000000, 0.0006464100000000 ] - [ -0.0007418900000000, 0.0091655900000000, 0.0006464100000000 ] - [ 0.0000000000000000, 0.0073856000000000, 0.0004602400000000 ] - [ -0.0007738300000000, 0.0079852500000000, 0.0004098700000000 ] - [ 0.0007738300000000, 0.0079852500000000, 0.0004098700000000 ] - [ 0.0118090100000000, -0.0116452200000000, 0.0065212900000000 ] - [ 0.0000000000000000, -0.0085233100000000, 0.0013399600000000 ] - [ -0.0118090100000000, -0.0116452200000000, 0.0065212900000000 ] - [ -0.0013475100000000, -0.0077583800000000, -0.0006973300000000 ] - [ 0.0000000000000000, -0.0082005100000000, -0.0002934100000000 ] - [ 0.0013475100000000, -0.0077583800000000, -0.0006973300000000 ] - [ 0.0001326000000000, -0.0011450300000000, 0.0052000400000000 ] - [ 0.0000000000000000, -0.0002188500000000, 0.0027372500000000 ] - [ -0.0001326000000000, -0.0011450300000000, 0.0052000400000000 ] - [ -0.0000345600000000, -0.0013890000000000, -0.0001295400000000 ] - [ 0.0000000000000000, -0.0010575300000000, 0.0009849500000000 ] - [ 0.0000345600000000, -0.0013890000000000, -0.0001295400000000 ] - [ 0.0028877300000000, 0.0018585200000000, -0.0029249900000000 ] - [ 0.0000000000000000, -0.0004821600000000, -0.0010192000000000 ] - [ -0.0028877300000000, 0.0018585200000000, -0.0029249900000000 ] - [ -0.0016739100000000, -0.0061456100000000, -0.0029294200000000 ] - [ 0.0000000000000000, -0.0007776000000000, -0.0010216500000000 ] - [ 0.0016739100000000, -0.0061456100000000, -0.0029294200000000 ] - [ 0.0000000000000000, -0.0090599100000000, -0.0189812300000000 ] - [ 0.0005273100000000, 0.0009349400000000, 0.0011533200000000 ] - [ -0.0005273100000000, 0.0009349400000000, 0.0011533200000000 ] - [ 0.0000000000000000, 0.0100729400000000, -0.0219413400000000 ] - [ -0.0058833900000000, 0.0033872200000000, -0.0030543400000000 ] - [ 0.0058833900000000, 0.0033872200000000, -0.0030543400000000 ] - [ 0.0000000000000000, 0.0001594700000000, -0.0011218800000000 ] - [ 0.0002816700000000, 0.0001070100000000, -0.0013059700000000 ] - [ -0.0002816700000000, 0.0001070100000000, -0.0013059700000000 ] - [ 0.0000000000000000, -0.0008086900000000, -0.0011230600000000 ] - [ -0.0000031500000000, 0.0000179600000000, -0.0013077500000000 ] - [ 0.0000031500000000, 0.0000179600000000, -0.0013077500000000 ] - [ 0.0000000000000000, -0.0061407900000000, 0.0079453000000000 ] - [ 0.0016263300000000, 0.0093050000000000, 0.0007410200000000 ] - [ -0.0016263300000000, 0.0093050000000000, 0.0007410200000000 ] - [ 0.0000000000000000, 0.0113521900000000, -0.0001906900000000 ] - [ -0.0002175200000000, 0.0100637900000000, 0.0001449400000000 ] - [ 0.0002175200000000, 0.0100637900000000, 0.0001449400000000 ] - [ 0.0004191900000000, -0.0089210000000000, 0.0005335900000000 ] - [ 0.0000000000000000, -0.0092315000000000, 0.0004924700000000 ] - [ -0.0004191900000000, -0.0089210000000000, 0.0005335900000000 ] - [ -0.0000452300000000, -0.0099609600000000, 0.0002022800000000 ] - [ 0.0000000000000000, -0.0093551900000000, 0.0003393700000000 ] - [ 0.0000452300000000, -0.0099609600000000, 0.0002022800000000 ] - [ 0.0005441600000000, -0.0013482300000000, 0.0002524400000000 ] - [ 0.0000000000000000, -0.0007324100000000, 0.0013337700000000 ] - [ -0.0005441600000000, -0.0013482300000000, 0.0002524400000000 ] - [ 0.0001710800000000, 0.0000343600000000, 0.0034414100000000 ] - [ 0.0000000000000000, -0.0000620300000000, 0.0029711400000000 ] - [ -0.0001710800000000, 0.0000343600000000, 0.0034414100000000 ] - [ 0.0013407200000000, -0.0026915100000000, 0.0003972300000000 ] - [ 0.0000000000000000, -0.0009088500000000, -0.0008268000000000 ] - [ -0.0013407200000000, -0.0026915100000000, 0.0003972300000000 ] - [ 0.0000223400000000, 0.0000920300000000, -0.0021762900000000 ] - [ 0.0000000000000000, 0.0000353300000000, -0.0018662000000000 ] - [ -0.0000223400000000, 0.0000920300000000, -0.0021762900000000 ] - [ 0.0000000000000000, -0.0002330600000000, 0.0030466000000000 ] - [ 0.0001342900000000, -0.0000517800000000, 0.0028040000000000 ] - [ -0.0001342900000000, -0.0000517800000000, 0.0028040000000000 ] - [ 0.0000000000000000, 0.0007813600000000, 0.0014344300000000 ] - [ 0.0000459300000000, 0.0006662100000000, 0.0016027600000000 ] - [ -0.0000459300000000, 0.0006662100000000, 0.0016027600000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0193377600000000, 0.0016426000000000, 0.0008011200000000 ] - [ -0.0057420300000000, 0.0023336000000000, -0.0045004500000000 ] - [ -0.0057092000000000, 0.0011476100000000, 0.0060627700000000 ] - [ 0.0151835700000000, 0.0017644000000000, 0.0008334200000000 ] - [ -0.0070783300000000, 0.0042412500000000, 0.0052131900000000 ] - [ -0.0070325000000000, -0.0007218900000000, -0.0035691600000000 ] - [ 0.0016996200000000, 0.0063036500000000, 0.0045015700000000 ] - [ -0.0024309200000000, -0.0017421200000000, 0.0008102500000000 ] - [ 0.0016919800000000, -0.0097173600000000, -0.0028387600000000 ] - [ 0.0006728800000000, -0.0010740800000000, 0.0008277300000000 ] - [ -0.0013317200000000, -0.0017485100000000, 0.0008060800000000 ] - [ 0.0006588300000000, -0.0024231600000000, 0.0007943700000000 ] - [ 0.0008889900000000, 0.0018017400000000, 0.0007851500000000 ] - [ -0.0003595600000000, 0.0001753400000000, 0.0014060000000000 ] - [ -0.0003745300000000, 0.0033363100000000, 0.0002054300000000 ] - [ 0.0006441100000000, 0.0017640100000000, 0.0008075100000000 ] - [ -0.0003164000000000, 0.0015857300000000, 0.0007488400000000 ] - [ -0.0003260200000000, 0.0019288000000000, 0.0008646600000000 ] - [ 0.0017207400000000, -0.0044483200000000, -0.0025037600000000 ] - [ -0.0028779000000000, -0.0017538000000000, 0.0008024200000000 ] - [ 0.0016250000000000, 0.0009571900000000, 0.0041701000000000 ] - [ 0.0018887200000000, -0.0032697900000000, 0.0022415200000000 ] - [ -0.0034990300000000, -0.0017524100000000, 0.0008049600000000 ] - [ 0.0018023000000000, -0.0002065000000000, -0.0006747900000000 ] - [ 0.0838025300000000, -0.0241913600000000, -0.0248859500000000 ] - [ -0.0243476400000000, 0.0070359400000000, -0.0021154000000000 ] - [ 0.0774384700000000, 0.0365940200000000, 0.0189992800000000 ] - [ 0.0010718900000000, 0.0056596500000000, -0.0025188000000000 ] - [ -0.0016247000000000, 0.0070354400000000, -0.0021429900000000 ] - [ 0.0010653300000000, 0.0084110200000000, -0.0017140800000000 ] - [ 0.0012560800000000, -0.0070508500000000, -0.0021617900000000 ] - [ -0.0005508100000000, -0.0056957800000000, -0.0033505200000000 ] - [ -0.0005654400000000, -0.0083848900000000, -0.0009375400000000 ] - [ 0.0015101100000000, -0.0070284800000000, -0.0021298700000000 ] - [ -0.0007094500000000, -0.0054020800000000, -0.0015853200000000 ] - [ -0.0007153100000000, -0.0086863600000000, -0.0026741200000000 ] - [ 0.0005647800000000, 0.0069043200000000, -0.0022162800000000 ] - [ -0.0010446100000000, 0.0070649300000000, -0.0021307400000000 ] - [ 0.0005517100000000, 0.0072318300000000, -0.0020391600000000 ] - [ 0.0004417100000000, 0.0069434100000000, -0.0020895100000000 ] - [ -0.0009362300000000, 0.0070656100000000, -0.0021336200000000 ] - [ 0.0004282800000000, 0.0072066800000000, -0.0021894900000000 ] - [ 0.0225220700000000, -0.0068605200000000, -0.0021267200000000 ] - [ -0.0109667000000000, -0.0097512600000000, -0.0007352200000000 ] - [ -0.0110174400000000, -0.0044032100000000, -0.0035360800000000 ] - [ 0.0018352200000000, -0.0070910800000000, -0.0021163500000000 ] - [ -0.0009842900000000, -0.0070046200000000, -0.0024352500000000 ] - [ -0.0009965400000000, -0.0071276200000000, -0.0018266500000000 ] - [ -0.0007690100000000, 0.0004847600000000, -0.0011806000000000 ] - [ 0.0006041000000000, -0.0008356300000000, -0.0004178600000000 ] - [ 0.0006058700000000, 0.0016978500000000, -0.0019072600000000 ] - [ -0.0032041300000000, 0.0004093500000000, -0.0011758000000000 ] - [ 0.0015757900000000, -0.0020597200000000, -0.0019417900000000 ] - [ 0.0015696700000000, 0.0029276400000000, -0.0003940000000000 ] - [ -0.3197864900000000, 0.0105920600000000, 0.0022498200000000 ] - [ 0.0306413000000000, 0.0198377400000000, 0.0075030700000000 ] - [ 0.0304079900000000, -0.0019007200000000, -0.0066136900000000 ] - [ -0.0023368100000000, 0.0089759100000000, 0.0004277800000000 ] - [ 0.0010839600000000, 0.0087961300000000, -0.0006066400000000 ] - [ 0.0010835800000000, 0.0091439400000000, 0.0014526700000000 ] - [ -0.0007578500000000, -0.0090550400000000, 0.0002772800000000 ] - [ 0.0014662900000000, -0.0089618400000000, 0.0004303700000000 ] - [ -0.0007439700000000, -0.0088792200000000, 0.0005825700000000 ] - [ -0.0007554100000000, -0.0095157700000000, -0.0003403300000000 ] - [ 0.0014598800000000, -0.0089614400000000, 0.0004289700000000 ] - [ -0.0007400700000000, -0.0084211400000000, 0.0011915800000000 ] - [ -0.0010722100000000, -0.0002450600000000, 0.0050569500000000 ] - [ 0.0029640100000000, -0.0004891900000000, 0.0020888100000000 ] - [ -0.0010439600000000, -0.0007362000000000, -0.0009556500000000 ] - [ -0.0013342600000000, -0.0093606800000000, -0.0285399700000000 ] - [ 0.0036246900000000, -0.0005007000000000, 0.0020544500000000 ] - [ -0.0011761400000000, 0.0082799200000000, 0.0321120300000000 ] - [ 0.0100615300000000, -0.0230863000000000, 0.0108220600000000 ] - [ 0.0053010400000000, -0.0004477900000000, -0.0011649000000000 ] - [ 0.0099875400000000, 0.0218078800000000, -0.0128851500000000 ] - [ -0.0016143300000000, -0.0014757100000000, -0.0025442700000000 ] - [ 0.0028699500000000, -0.0004270000000000, -0.0011819900000000 ] - [ -0.0016245300000000, 0.0005907400000000, 0.0001685900000000 ] - [ -0.0028491700000000, 0.0004742500000000, 0.0020911500000000 ] - [ 0.0013704600000000, -0.0009845100000000, 0.0032497500000000 ] - [ 0.0013626900000000, 0.0019566400000000, 0.0009018800000000 ] - [ -0.0006221500000000, 0.0004960300000000, 0.0020681000000000 ] - [ 0.0003160800000000, 0.0005373000000000, 0.0018367400000000 ] - [ 0.0003180600000000, 0.0004648500000000, 0.0022674900000000 ] - [ -0.0010710000000000, 0.0003262900000000, -0.0012814200000000 ] - [ 0.0027320500000000, 0.0033195900000000, 0.0004731000000000 ] - [ 0.0027332200000000, -0.0024170600000000, -0.0027854600000000 ] - [ -0.0008005600000000, 0.0004454500000000, -0.0011419300000000 ] - [ 0.0004199600000000, 0.0007950700000000, -0.0013842700000000 ] - [ 0.0004315900000000, 0.0000763700000000, -0.0009385900000000 ] - [ -0.0008301300000000, 0.0089485300000000, 0.0004319000000000 ] - [ 0.0004101100000000, 0.0084550200000000, 0.0003648700000000 ] - [ 0.0004272300000000, 0.0094393500000000, 0.0004947700000000 ] - [ -0.0008238900000000, 0.0089447200000000, 0.0004363300000000 ] - [ 0.0004077500000000, 0.0087207900000000, 0.0002974300000000 ] - [ 0.0004230200000000, 0.0091669200000000, 0.0005657300000000 ] - [ 0.0325675000000000, 0.0218259700000000, 0.0005142300000000 ] - [ 0.0138695900000000, -0.0089341800000000, 0.0004286000000000 ] - [ 0.0324501600000000, -0.0392613100000000, 0.0003893500000000 ] - [ -0.0006926600000000, -0.0080483500000000, -0.0002341800000000 ] - [ 0.0014052800000000, -0.0089473000000000, 0.0004277600000000 ] - [ -0.0006869100000000, -0.0098343400000000, 0.0011058600000000 ] - [ -0.0003610200000000, -0.0003436000000000, 0.0021509100000000 ] - [ 0.0007743800000000, -0.0005021300000000, 0.0020573300000000 ] - [ -0.0003437000000000, -0.0006692400000000, 0.0019765400000000 ] - [ -0.0001583300000000, -0.0005471300000000, 0.0020036900000000 ] - [ 0.0003219300000000, -0.0005045300000000, 0.0020520700000000 ] - [ -0.0001525800000000, -0.0004571100000000, 0.0021167400000000 ] - [ -0.0001962600000000, 0.0003805100000000, -0.0007469300000000 ] - [ 0.0005035500000000, -0.0004475900000000, -0.0011600900000000 ] - [ -0.0001848200000000, -0.0012703700000000, -0.0015945600000000 ] - [ -0.0005253500000000, 0.0001139000000000, -0.0012009400000000 ] - [ 0.0010262700000000, -0.0004502900000000, -0.0011595100000000 ] - [ -0.0005006000000000, -0.0010381300000000, -0.0011140900000000 ] - [ -0.0012123800000000, 0.0005027100000000, 0.0020060900000000 ] - [ 0.0007729500000000, 0.0005980400000000, 0.0030536000000000 ] - [ 0.0007916600000000, 0.0004030100000000, 0.0010696100000000 ] - [ -0.0024233200000000, 0.0004706900000000, 0.0021952000000000 ] - [ 0.0007401000000000, 0.0022412400000000, -0.0016594100000000 ] - [ 0.0007458800000000, -0.0012298500000000, 0.0057694900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0014199400000000, 0.0125910900000000 ] - [ 0.0021481100000000, 0.0023186500000000, 0.0037141400000000 ] - [ -0.0021481100000000, 0.0023186500000000, 0.0037141400000000 ] - [ 0.0000000000000000, 0.0011070500000000, -0.0042667700000000 ] - [ 0.0006816500000000, 0.0014268500000000, -0.0005664800000000 ] - [ -0.0006816500000000, 0.0014268500000000, -0.0005664800000000 ] - [ 0.0003625500000000, -0.0059249700000000, -0.0021382500000000 ] - [ 0.0000000000000000, -0.0026972200000000, 0.0001846700000000 ] - [ -0.0003625500000000, -0.0059249700000000, -0.0021382500000000 ] - [ 0.0006266100000000, -0.0021484300000000, 0.0015028600000000 ] - [ 0.0000000000000000, -0.0020870900000000, 0.0010725600000000 ] - [ -0.0006266100000000, -0.0021484300000000, 0.0015028600000000 ] - [ 0.0000000000000000, -0.0036076400000000, 0.0021449700000000 ] - [ -0.0006352900000000, 0.0005404400000000, 0.0008731000000000 ] - [ 0.0006352900000000, 0.0005404400000000, 0.0008731000000000 ] - [ 0.0000000000000000, 0.0005516600000000, 0.0012215500000000 ] - [ -0.0003588100000000, 0.0011986400000000, 0.0010468100000000 ] - [ 0.0003588100000000, 0.0011986400000000, 0.0010468100000000 ] - [ -0.0037251700000000, -0.0025642300000000, -0.0028737000000000 ] - [ 0.0000000000000000, -0.0016298200000000, 0.0002170300000000 ] - [ 0.0037251700000000, -0.0025642300000000, -0.0028737000000000 ] - [ -0.0055542500000000, -0.0040981800000000, 0.0045639700000000 ] - [ 0.0000000000000000, -0.0019030300000000, 0.0014793700000000 ] - [ 0.0055542500000000, -0.0040981800000000, 0.0045639700000000 ] - [ 0.0007164700000000, 0.0334427600000000, 0.0029123900000000 ] - [ 0.0000000000000000, 0.0064385000000000, -0.0062323300000000 ] - [ -0.0007164700000000, 0.0334427600000000, 0.0029123900000000 ] - [ -0.0006560600000000, 0.0097960200000000, -0.0008670300000000 ] - [ 0.0000000000000000, 0.0088930000000000, -0.0010779900000000 ] - [ 0.0006560600000000, 0.0097960200000000, -0.0008670300000000 ] - [ 0.0000000000000000, -0.0099976900000000, -0.0015148600000000 ] - [ 0.0001720300000000, -0.0084828600000000, -0.0013103200000000 ] - [ -0.0001720300000000, -0.0084828600000000, -0.0013103200000000 ] - [ 0.0000000000000000, -0.0095649400000000, -0.0024464400000000 ] - [ 0.0000148100000000, -0.0087035100000000, -0.0022535100000000 ] - [ -0.0000148100000000, -0.0087035100000000, -0.0022535100000000 ] - [ 0.0000077700000000, 0.0045248900000000, -0.0028461600000000 ] - [ 0.0000000000000000, 0.0057584800000000, -0.0025053200000000 ] - [ -0.0000077700000000, 0.0045248900000000, -0.0028461600000000 ] - [ -0.0004578500000000, 0.0043782500000000, -0.0015116100000000 ] - [ 0.0000000000000000, 0.0059487600000000, -0.0020288300000000 ] - [ 0.0004578500000000, 0.0043782500000000, -0.0015116100000000 ] - [ 0.0000000000000000, 0.0404921200000000, -0.0130631400000000 ] - [ -0.0063027200000000, -0.0029851600000000, -0.0022183200000000 ] - [ 0.0063027200000000, -0.0029851600000000, -0.0022183200000000 ] - [ 0.0000000000000000, -0.0038714300000000, -0.0022016200000000 ] - [ -0.0005303400000000, -0.0051637200000000, -0.0025214200000000 ] - [ 0.0005303400000000, -0.0051637200000000, -0.0025214200000000 ] - [ 0.0000000000000000, 0.0061171200000000, -0.0031306300000000 ] - [ -0.0001974900000000, 0.0011351800000000, -0.0013657800000000 ] - [ 0.0001974900000000, 0.0011351800000000, -0.0013657800000000 ] - [ 0.0000000000000000, 0.0022520500000000, 0.0004161400000000 ] - [ -0.0003254400000000, 0.0016414500000000, -0.0001846300000000 ] - [ 0.0003254400000000, 0.0016414500000000, -0.0001846300000000 ] - [ 0.0000000000000000, -0.1316469600000000, 0.0075707900000000 ] - [ -0.0108833300000000, 0.0048836900000000, -0.0023861000000000 ] - [ 0.0108833300000000, 0.0048836900000000, -0.0023861000000000 ] - [ 0.0000000000000000, 0.0066082500000000, 0.0003603100000000 ] - [ 0.0001748300000000, 0.0075257900000000, 0.0006097900000000 ] - [ -0.0001748300000000, 0.0075257900000000, 0.0006097900000000 ] - [ -0.0005479300000000, -0.0075393800000000, 0.0004863800000000 ] - [ 0.0000000000000000, -0.0080035800000000, 0.0004160600000000 ] - [ 0.0005479300000000, -0.0075393800000000, 0.0004863800000000 ] - [ -0.0000891800000000, -0.0075380600000000, 0.0009949400000000 ] - [ 0.0000000000000000, -0.0080019800000000, 0.0006530400000000 ] - [ 0.0000891800000000, -0.0075380600000000, 0.0009949400000000 ] - [ -0.0010099800000000, -0.0018037000000000, -0.0009174900000000 ] - [ 0.0000000000000000, -0.0012998300000000, 0.0001501400000000 ] - [ 0.0010099800000000, -0.0018037000000000, -0.0009174900000000 ] - [ -0.0047020300000000, -0.0002555200000000, 0.0073559700000000 ] - [ 0.0000000000000000, -0.0002415300000000, 0.0038854500000000 ] - [ 0.0047020300000000, -0.0002555200000000, 0.0073559700000000 ] - [ -0.0188885700000000, 0.0121135300000000, -0.0038596600000000 ] - [ 0.0000000000000000, -0.0004844500000000, -0.0007318700000000 ] - [ 0.0188885700000000, 0.0121135300000000, -0.0038596600000000 ] - [ -0.0000571100000000, -0.0008423200000000, 0.0000501000000000 ] - [ 0.0000000000000000, -0.0007386700000000, -0.0003951400000000 ] - [ 0.0000571100000000, -0.0008423200000000, 0.0000501000000000 ] - [ 0.0000000000000000, 0.0026311100000000, 0.0012067800000000 ] - [ -0.0005504100000000, 0.0017626200000000, 0.0011800000000000 ] - [ 0.0005504100000000, 0.0017626200000000, 0.0011800000000000 ] - [ 0.0000000000000000, 0.0007700800000000, 0.0015620900000000 ] - [ -0.0000792000000000, 0.0007745300000000, 0.0017150200000000 ] - [ 0.0000792000000000, 0.0007745300000000, 0.0017150200000000 ] - [ 0.0000000000000000, 0.0143284500000000, 0.0139642900000000 ] - [ 0.0013266500000000, 0.0011312600000000, -0.0015096400000000 ] - [ -0.0013266500000000, 0.0011312600000000, -0.0015096400000000 ] - [ 0.0000000000000000, 0.0010916100000000, -0.0035765200000000 ] - [ 0.0006542700000000, 0.0002857000000000, -0.0022692900000000 ] - [ -0.0006542700000000, 0.0002857000000000, -0.0022692900000000 ] - [ 0.0000000000000000, 0.0108691800000000, 0.0001306800000000 ] - [ 0.0002247100000000, 0.0101978900000000, 0.0003020900000000 ] - [ -0.0002247100000000, 0.0101978900000000, 0.0003020900000000 ] - [ 0.0000000000000000, 0.0108734800000000, -0.0001819000000000 ] - [ 0.0004938400000000, 0.0101997400000000, 0.0002946900000000 ] - [ -0.0004938400000000, 0.0101997400000000, 0.0002946900000000 ] - [ 0.0306150000000000, -0.0050943900000000, 0.0010144500000000 ] - [ 0.0000000000000000, -0.0137947300000000, 0.0025962800000000 ] - [ -0.0306150000000000, -0.0050943900000000, 0.0010144500000000 ] - [ 0.0008949400000000, -0.0107760000000000, -0.0003309500000000 ] - [ 0.0000000000000000, -0.0103684300000000, 0.0004093000000000 ] - [ -0.0008949400000000, -0.0107760000000000, -0.0003309500000000 ] - [ 0.0007347700000000, 0.0006427000000000, 0.0032776400000000 ] - [ 0.0000000000000000, 0.0000869900000000, 0.0027180000000000 ] - [ -0.0007347700000000, 0.0006427000000000, 0.0032776400000000 ] - [ 0.0002084000000000, -0.0002794400000000, 0.0019967300000000 ] - [ 0.0000000000000000, -0.0002789700000000, 0.0021633700000000 ] - [ -0.0002084000000000, -0.0002794400000000, 0.0019967300000000 ] - [ 0.0004178400000000, 0.0011809100000000, -0.0011232900000000 ] - [ 0.0000000000000000, 0.0002139000000000, -0.0014353800000000 ] - [ -0.0004178400000000, 0.0011809100000000, -0.0011232900000000 ] - [ 0.0014766500000000, 0.0025395000000000, -0.0021615300000000 ] - [ 0.0000000000000000, 0.0003672100000000, -0.0015559700000000 ] - [ -0.0014766500000000, 0.0025395000000000, -0.0021615300000000 ] - [ 0.0000000000000000, -0.0002961100000000, 0.0054580800000000 ] - [ 0.0007460200000000, -0.0000038700000000, 0.0031377400000000 ] - [ -0.0007460200000000, -0.0000038700000000, 0.0031377400000000 ] - [ 0.0000000000000000, 0.0033306000000000, -0.0217698100000000 ] - [ 0.0006672200000000, 0.0007450400000000, 0.0009576000000000 ] - [ -0.0006672200000000, 0.0007450400000000, 0.0009576000000000 ]- atom: 55 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0017766800000000, -0.0106307900000000 ] - [ -0.0021639900000000, 0.0011646400000000, -0.0021041300000000 ] - [ 0.0021639900000000, 0.0011646400000000, -0.0021041300000000 ] - [ 0.0000000000000000, 0.0023722300000000, 0.0058519400000000 ] - [ -0.0006801600000000, 0.0020698500000000, 0.0021581900000000 ] - [ 0.0006801600000000, 0.0020698500000000, 0.0021581900000000 ] - [ -0.0003583800000000, 0.0024297800000000, 0.0037642400000000 ] - [ 0.0000000000000000, -0.0008205100000000, 0.0014194700000000 ] - [ 0.0003583800000000, 0.0024297800000000, 0.0037642400000000 ] - [ -0.0006255000000000, -0.0013649400000000, 0.0001011400000000 ] - [ 0.0000000000000000, -0.0014229300000000, 0.0005309100000000 ] - [ 0.0006255000000000, -0.0013649400000000, 0.0001011400000000 ] - [ 0.0000000000000000, 0.0070934500000000, -0.0005405500000000 ] - [ 0.0006270600000000, 0.0029754800000000, 0.0007246600000000 ] - [ -0.0006270600000000, 0.0029754800000000, 0.0007246600000000 ] - [ 0.0000000000000000, 0.0029548400000000, 0.0003873900000000 ] - [ 0.0003550100000000, 0.0023105200000000, 0.0005599600000000 ] - [ -0.0003550100000000, 0.0023105200000000, 0.0005599600000000 ] - [ 0.0036933800000000, -0.0009181600000000, 0.0044773000000000 ] - [ 0.0000000000000000, -0.0018647100000000, 0.0014083100000000 ] - [ -0.0036933800000000, -0.0009181600000000, 0.0044773000000000 ] - [ 0.0054833400000000, 0.0005720000000000, -0.0029391400000000 ] - [ 0.0000000000000000, -0.0015944600000000, 0.0001174700000000 ] - [ -0.0054833400000000, 0.0005720000000000, -0.0029391400000000 ] - [ -0.0008581500000000, -0.0188300000000000, -0.0071256800000000 ] - [ 0.0000000000000000, 0.0075558900000000, 0.0018982500000000 ] - [ 0.0008581500000000, -0.0188300000000000, -0.0071256800000000 ] - [ 0.0006504800000000, 0.0042967800000000, -0.0034019900000000 ] - [ 0.0000000000000000, 0.0051900400000000, -0.0032044400000000 ] - [ -0.0006504800000000, 0.0042967800000000, -0.0034019900000000 ] - [ 0.0000000000000000, -0.0040927500000000, -0.0027674500000000 ] - [ -0.0001720300000000, -0.0055967200000000, -0.0029784000000000 ] - [ 0.0001720300000000, -0.0055967200000000, -0.0029784000000000 ] - [ 0.0000000000000000, -0.0045210900000000, -0.0018371300000000 ] - [ -0.0000187400000000, -0.0053801600000000, -0.0020314000000000 ] - [ 0.0000187400000000, -0.0053801600000000, -0.0020314000000000 ] - [ -0.0000118300000000, 0.0095504400000000, -0.0014421600000000 ] - [ 0.0000000000000000, 0.0083224800000000, -0.0017779400000000 ] - [ 0.0000118300000000, 0.0095504400000000, -0.0014421600000000 ] - [ 0.0004514000000000, 0.0096863500000000, -0.0027667700000000 ] - [ 0.0000000000000000, 0.0081307900000000, -0.0022557100000000 ] - [ -0.0004514000000000, 0.0096863500000000, -0.0027667700000000 ] - [ 0.0000000000000000, -0.0502637600000000, 0.0075366100000000 ] - [ 0.0063553100000000, -0.0110785200000000, -0.0020930500000000 ] - [ -0.0063553100000000, -0.0110785200000000, -0.0020930500000000 ] - [ 0.0000000000000000, -0.0101914300000000, -0.0020466700000000 ] - [ 0.0005253200000000, -0.0089122400000000, -0.0017579800000000 ] - [ -0.0005253200000000, -0.0089122400000000, -0.0017579800000000 ] - [ 0.0000000000000000, -0.0052421600000000, 0.0007974600000000 ] - [ 0.0001977100000000, -0.0002543900000000, -0.0009528900000000 ] - [ -0.0001977100000000, -0.0002543900000000, -0.0009528900000000 ] - [ 0.0000000000000000, -0.0013688700000000, -0.0027410000000000 ] - [ 0.0003283600000000, -0.0007554200000000, -0.0021379500000000 ] - [ -0.0003283600000000, -0.0007554200000000, -0.0021379500000000 ] - [ 0.0000000000000000, 0.1447405400000000, -0.0062493200000000 ] - [ 0.0108491900000000, 0.0129592900000000, 0.0032511300000000 ] - [ -0.0108491900000000, 0.0129592900000000, 0.0032511300000000 ] - [ 0.0000000000000000, 0.0113055000000000, 0.0005120700000000 ] - [ -0.0001746400000000, 0.0103921600000000, 0.0002677700000000 ] - [ 0.0001746400000000, 0.0103921600000000, 0.0002677700000000 ] - [ 0.0005473000000000, -0.0103780100000000, 0.0003910600000000 ] - [ 0.0000000000000000, -0.0099166300000000, 0.0004607400000000 ] - [ -0.0005473000000000, -0.0103780100000000, 0.0003910600000000 ] - [ 0.0000918000000000, -0.0103771200000000, -0.0001184300000000 ] - [ 0.0000000000000000, -0.0099149500000000, 0.0002251600000000 ] - [ -0.0000918000000000, -0.0103771200000000, -0.0001184300000000 ] - [ 0.0010037500000000, 0.0007880200000000, 0.0050278000000000 ] - [ 0.0000000000000000, 0.0002836700000000, 0.0039739600000000 ] - [ -0.0010037500000000, 0.0007880200000000, 0.0050278000000000 ] - [ 0.0046787200000000, -0.0006856700000000, -0.0032277600000000 ] - [ 0.0000000000000000, -0.0007638800000000, 0.0002645500000000 ] - [ -0.0046787200000000, -0.0006856700000000, -0.0032277600000000 ] - [ 0.0191449100000000, -0.0131754200000000, 0.0016922400000000 ] - [ 0.0000000000000000, -0.0003640600000000, -0.0016065100000000 ] - [ -0.0191449100000000, -0.0131754200000000, 0.0016922400000000 ] - [ 0.0000577100000000, -0.0000295700000000, -0.0023657100000000 ] - [ 0.0000000000000000, -0.0001374300000000, -0.0019187300000000 ] - [ -0.0000577100000000, -0.0000295700000000, -0.0023657100000000 ] - [ 0.0000000000000000, -0.0016074900000000, 0.0029217200000000 ] - [ 0.0005555800000000, -0.0007480400000000, 0.0029455900000000 ] - [ -0.0005555800000000, -0.0007480400000000, 0.0029455900000000 ] - [ 0.0000000000000000, 0.0002520700000000, 0.0025577600000000 ] - [ 0.0000792900000000, 0.0002462700000000, 0.0024084500000000 ] - [ -0.0000792900000000, 0.0002462700000000, 0.0024084500000000 ] - [ 0.0000000000000000, -0.0132268300000000, -0.0160745700000000 ] - [ -0.0013315000000000, -0.0002704600000000, -0.0008233600000000 ] - [ 0.0013315000000000, -0.0002704600000000, -0.0008233600000000 ] - [ 0.0000000000000000, -0.0002128200000000, 0.0012293300000000 ] - [ -0.0006475200000000, 0.0005855000000000, -0.0000547300000000 ] - [ 0.0006475200000000, 0.0005855000000000, -0.0000547300000000 ] - [ 0.0000000000000000, 0.0070503900000000, 0.0007438200000000 ] - [ -0.0002212900000000, 0.0077216000000000, 0.0005746700000000 ] - [ 0.0002212900000000, 0.0077216000000000, 0.0005746700000000 ] - [ 0.0000000000000000, 0.0070546500000000, 0.0010565600000000 ] - [ -0.0004865100000000, 0.0077236000000000, 0.0005832700000000 ] - [ 0.0004865100000000, 0.0077236000000000, 0.0005832700000000 ] - [ -0.0304591800000000, -0.0128555100000000, -0.0000089800000000 ] - [ 0.0000000000000000, -0.0041286200000000, -0.0017086800000000 ] - [ 0.0304591800000000, -0.0128555100000000, -0.0000089800000000 ] - [ -0.0008879100000000, -0.0071535300000000, 0.0011990200000000 ] - [ 0.0000000000000000, -0.0075547600000000, 0.0004687800000000 ] - [ 0.0008879100000000, -0.0071535300000000, 0.0011990200000000 ] - [ -0.0007267500000000, -0.0016595000000000, 0.0008516000000000 ] - [ 0.0000000000000000, -0.0011091900000000, 0.0014056900000000 ] - [ 0.0007267500000000, -0.0016595000000000, 0.0008516000000000 ] - [ -0.0002059400000000, -0.0007408800000000, 0.0021245300000000 ] - [ 0.0000000000000000, -0.0007406400000000, 0.0019606100000000 ] - [ 0.0002059400000000, -0.0007408800000000, 0.0021245300000000 ] - [ -0.0004137500000000, -0.0020596500000000, -0.0011988300000000 ] - [ 0.0000000000000000, -0.0010944800000000, -0.0008895800000000 ] - [ 0.0004137500000000, -0.0020596500000000, -0.0011988300000000 ] - [ -0.0014589800000000, -0.0033967300000000, -0.0001622100000000 ] - [ 0.0000000000000000, -0.0012498100000000, -0.0007641900000000 ] - [ 0.0014589800000000, -0.0033967300000000, -0.0001622100000000 ] - [ 0.0000000000000000, 0.0013040600000000, -0.0013442200000000 ] - [ -0.0007414300000000, 0.0010225500000000, 0.0009793900000000 ] - [ 0.0007414300000000, 0.0010225500000000, 0.0009793900000000 ] - [ 0.0000000000000000, -0.0022700700000000, 0.0254850800000000 ] - [ -0.0006732600000000, 0.0002693100000000, 0.0031814600000000 ] - [ 0.0006732600000000, 0.0002693100000000, 0.0031814600000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0125353400000000, -0.0044677800000000 ] - [ -0.0014552300000000, 0.0015503600000000, 0.0021337200000000 ] - [ 0.0014552300000000, 0.0015503600000000, 0.0021337200000000 ] - [ 0.0000000000000000, 0.0003169400000000, -0.0026983300000000 ] - [ -0.0000749000000000, 0.0012969300000000, -0.0007074100000000 ] - [ 0.0000749000000000, 0.0012969300000000, -0.0007074100000000 ] - [ -0.0003379600000000, -0.0023475500000000, 0.0012685600000000 ] - [ 0.0000000000000000, -0.0023976100000000, 0.0007140500000000 ] - [ 0.0003379600000000, -0.0023475500000000, 0.0012685600000000 ] - [ -0.0009293800000000, -0.0012971100000000, 0.0000915100000000 ] - [ 0.0000000000000000, -0.0018109700000000, 0.0006608200000000 ] - [ 0.0009293800000000, -0.0012971100000000, 0.0000915100000000 ] - [ 0.0000000000000000, 0.0034371100000000, -0.0002936400000000 ] - [ -0.0000099500000000, 0.0022091400000000, 0.0006761000000000 ] - [ 0.0000099500000000, 0.0022091400000000, 0.0006761000000000 ] - [ 0.0000000000000000, 0.0013586700000000, 0.0008428400000000 ] - [ -0.0000496100000000, 0.0017439700000000, 0.0007893100000000 ] - [ 0.0000496100000000, 0.0017439700000000, 0.0007893100000000 ] - [ 0.0001714100000000, -0.0030483400000000, 0.0022327100000000 ] - [ 0.0000000000000000, -0.0015867700000000, 0.0015391900000000 ] - [ -0.0001714100000000, -0.0030483400000000, 0.0022327100000000 ] - [ -0.0005066000000000, -0.0017011300000000, 0.0000013200000000 ] - [ 0.0000000000000000, -0.0014948000000000, 0.0001257100000000 ] - [ 0.0005066000000000, -0.0017011300000000, 0.0000013200000000 ] - [ -0.0186483200000000, 0.0138877500000000, 0.0335416400000000 ] - [ 0.0000000000000000, 0.0048809400000000, -0.0046245900000000 ] - [ 0.0186483200000000, 0.0138877500000000, 0.0335416400000000 ] - [ -0.0005534300000000, 0.0063739100000000, -0.0051008900000000 ] - [ 0.0000000000000000, 0.0076120800000000, -0.0019973600000000 ] - [ 0.0005534300000000, 0.0063739100000000, -0.0051008900000000 ] - [ 0.0000000000000000, -0.0044031100000000, 0.0003210800000000 ] - [ -0.0004814100000000, -0.0069905900000000, -0.0019012400000000 ] - [ 0.0004814100000000, -0.0069905900000000, -0.0019012400000000 ] - [ 0.0000000000000000, -0.0068603600000000, -0.0025511300000000 ] - [ -0.0001804400000000, -0.0071570100000000, -0.0024714100000000 ] - [ 0.0001804400000000, -0.0071570100000000, -0.0024714100000000 ] - [ -0.0002934200000000, 0.0076094300000000, -0.0018238400000000 ] - [ 0.0000000000000000, 0.0073161700000000, -0.0019105100000000 ] - [ 0.0002934200000000, 0.0076094300000000, -0.0018238400000000 ] - [ -0.0000433800000000, 0.0073408900000000, -0.0023354600000000 ] - [ 0.0000000000000000, 0.0072137600000000, -0.0022494800000000 ] - [ 0.0000433800000000, 0.0073408900000000, -0.0023354600000000 ] - [ 0.0000000000000000, -0.0162248700000000, 0.0311738600000000 ] - [ -0.0007238900000000, -0.0051410900000000, -0.0038092900000000 ] - [ 0.0007238900000000, -0.0051410900000000, -0.0038092900000000 ] - [ 0.0000000000000000, -0.0071714400000000, -0.0036219200000000 ] - [ -0.0007244600000000, -0.0075293000000000, -0.0019521500000000 ] - [ 0.0007244600000000, -0.0075293000000000, -0.0019521500000000 ] - [ 0.0000000000000000, -0.0081164900000000, 0.0019605200000000 ] - [ 0.0003518600000000, 0.0004819400000000, -0.0013704600000000 ] - [ -0.0003518600000000, 0.0004819400000000, -0.0013704600000000 ] - [ 0.0000000000000000, 0.0008545200000000, -0.0011851900000000 ] - [ 0.0000817400000000, 0.0010148100000000, -0.0011340300000000 ] - [ -0.0000817400000000, 0.0010148100000000, -0.0011340300000000 ] - [ 0.0000000000000000, 0.0160144900000000, -0.0599703600000000 ] - [ -0.0070680400000000, 0.0061269500000000, -0.0021047400000000 ] - [ 0.0070680400000000, 0.0061269500000000, -0.0021047400000000 ] - [ 0.0000000000000000, 0.0088868500000000, 0.0007426300000000 ] - [ 0.0010334200000000, 0.0091350100000000, 0.0008435500000000 ] - [ -0.0010334200000000, 0.0091350100000000, 0.0008435500000000 ] - [ 0.0007717000000000, -0.0095204400000000, 0.0003415200000000 ] - [ 0.0000000000000000, -0.0091761800000000, 0.0005047300000000 ] - [ -0.0007717000000000, -0.0095204400000000, 0.0003415200000000 ] - [ 0.0001573500000000, -0.0090092600000000, 0.0003417100000000 ] - [ 0.0000000000000000, -0.0089390900000000, 0.0005052800000000 ] - [ -0.0001573500000000, -0.0090092600000000, 0.0003417100000000 ] - [ 0.0030107200000000, -0.0006454000000000, 0.0058837100000000 ] - [ 0.0000000000000000, -0.0006522700000000, 0.0014669100000000 ] - [ -0.0030107200000000, -0.0006454000000000, 0.0058837100000000 ] - [ -0.0106866700000000, 0.0026156300000000, 0.0040486900000000 ] - [ 0.0000000000000000, -0.0001319400000000, 0.0034129300000000 ] - [ 0.0106866700000000, 0.0026156300000000, 0.0040486900000000 ] - [ 0.0062091800000000, -0.0013650400000000, -0.0072439700000000 ] - [ 0.0000000000000000, 0.0006319400000000, -0.0020734900000000 ] - [ -0.0062091800000000, -0.0013650400000000, -0.0072439700000000 ] - [ 0.0003674000000000, -0.0010270300000000, -0.0000183500000000 ] - [ 0.0000000000000000, -0.0006183900000000, -0.0004269500000000 ] - [ -0.0003674000000000, -0.0010270300000000, -0.0000183500000000 ] - [ 0.0000000000000000, 0.0010926300000000, 0.0004807600000000 ] - [ 0.0001523800000000, 0.0005915400000000, 0.0017996000000000 ] - [ -0.0001523800000000, 0.0005915400000000, 0.0017996000000000 ] - [ 0.0000000000000000, 0.0002161600000000, 0.0030581900000000 ] - [ 0.0002040000000000, 0.0003350900000000, 0.0024085300000000 ] - [ -0.0002040000000000, 0.0003350900000000, 0.0024085300000000 ] - [ 0.0000000000000000, -0.0052113900000000, -0.0086351900000000 ] - [ -0.0003461900000000, -0.0002705900000000, -0.0014706600000000 ] - [ 0.0003461900000000, -0.0002705900000000, -0.0014706600000000 ] - [ 0.0000000000000000, 0.0011356000000000, -0.0005255800000000 ] - [ 0.0001546300000000, 0.0005370500000000, -0.0008629700000000 ] - [ -0.0001546300000000, 0.0005370500000000, -0.0008629700000000 ] - [ 0.0000000000000000, 0.0083370700000000, 0.0004811800000000 ] - [ 0.0001363400000000, 0.0088147700000000, 0.0004702000000000 ] - [ -0.0001363400000000, 0.0088147700000000, 0.0004702000000000 ] - [ 0.0000000000000000, 0.0086504000000000, 0.0004814900000000 ] - [ 0.0000669700000000, 0.0088218000000000, 0.0004708900000000 ] - [ -0.0000669700000000, 0.0088218000000000, 0.0004708900000000 ] - [ -0.0001465400000000, -0.0095119800000000, -0.0082348100000000 ] - [ 0.0000000000000000, -0.0111090500000000, 0.0008379800000000 ] - [ 0.0001465400000000, -0.0095119800000000, -0.0082348100000000 ] - [ 0.0006726700000000, -0.0081896600000000, 0.0006248400000000 ] - [ 0.0000000000000000, -0.0089289300000000, 0.0006067900000000 ] - [ -0.0006726700000000, -0.0081896600000000, 0.0006248400000000 ] - [ -0.0001233100000000, -0.0008844200000000, 0.0016362100000000 ] - [ 0.0000000000000000, -0.0007391100000000, 0.0017894900000000 ] - [ 0.0001233100000000, -0.0008844200000000, 0.0016362100000000 ] - [ 0.0000760500000000, -0.0004609500000000, 0.0022029200000000 ] - [ 0.0000000000000000, -0.0004827100000000, 0.0021465100000000 ] - [ -0.0000760500000000, -0.0004609500000000, 0.0022029200000000 ] - [ 0.0000426800000000, -0.0006832700000000, -0.0012575800000000 ] - [ 0.0000000000000000, -0.0005973700000000, -0.0012150200000000 ] - [ -0.0000426800000000, -0.0006832700000000, -0.0012575800000000 ] - [ -0.0000961300000000, -0.0006968400000000, -0.0009239400000000 ] - [ 0.0000000000000000, -0.0007062200000000, -0.0010623300000000 ] - [ 0.0000961300000000, -0.0006968400000000, -0.0009239400000000 ] - [ 0.0000000000000000, 0.0020391100000000, 0.0033729100000000 ] - [ 0.0000427900000000, 0.0007359800000000, 0.0014543900000000 ] - [ -0.0000427900000000, 0.0007359800000000, 0.0014543900000000 ] - [ 0.0000000000000000, -0.0029503300000000, -0.0011390900000000 ] - [ 0.0004548700000000, 0.0001438700000000, 0.0031725900000000 ] - [ -0.0004548700000000, 0.0001438700000000, 0.0031725900000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0092534700000000, 0.0063471200000000 ] - [ 0.0014421200000000, 0.0019544100000000, -0.0005095800000000 ] - [ -0.0014421200000000, 0.0019544100000000, -0.0005095800000000 ] - [ 0.0000000000000000, 0.0031804400000000, 0.0042669300000000 ] - [ 0.0000702000000000, 0.0022054000000000, 0.0023044300000000 ] - [ -0.0000702000000000, 0.0022054000000000, 0.0023044300000000 ] - [ 0.0003333500000000, -0.0011629000000000, 0.0003384500000000 ] - [ 0.0000000000000000, -0.0011143900000000, 0.0008901300000000 ] - [ -0.0003333500000000, -0.0011629000000000, 0.0003384500000000 ] - [ 0.0009206400000000, -0.0022041800000000, 0.0015079300000000 ] - [ 0.0000000000000000, -0.0016940400000000, 0.0009441900000000 ] - [ -0.0009206400000000, -0.0022041800000000, 0.0015079300000000 ] - [ 0.0000000000000000, 0.0000783700000000, 0.0019001900000000 ] - [ 0.0000087600000000, 0.0013056300000000, 0.0009282900000000 ] - [ -0.0000087600000000, 0.0013056300000000, 0.0009282900000000 ] - [ 0.0000000000000000, 0.0021456200000000, 0.0007603500000000 ] - [ 0.0000483200000000, 0.0017639000000000, 0.0008157600000000 ] - [ -0.0000483200000000, 0.0017639000000000, 0.0008157600000000 ] - [ -0.0001778600000000, -0.0004650100000000, -0.0006067200000000 ] - [ 0.0000000000000000, -0.0019168500000000, 0.0000806500000000 ] - [ 0.0001778600000000, -0.0004650100000000, -0.0006067200000000 ] - [ 0.0005138200000000, -0.0017988500000000, 0.0015848600000000 ] - [ 0.0000000000000000, -0.0020074900000000, 0.0014697200000000 ] - [ -0.0005138200000000, -0.0017988500000000, 0.0015848600000000 ] - [ 0.0186739600000000, 0.0002589200000000, -0.0374642200000000 ] - [ 0.0000000000000000, 0.0091475500000000, 0.0003070000000000 ] - [ -0.0186739600000000, 0.0002589200000000, -0.0374642200000000 ] - [ 0.0005462400000000, 0.0076964600000000, 0.0007778900000000 ] - [ 0.0000000000000000, 0.0064650900000000, -0.0022875900000000 ] - [ -0.0005462400000000, 0.0076964600000000, 0.0007778900000000 ] - [ 0.0000000000000000, -0.0096513300000000, -0.0045775300000000 ] - [ 0.0004764600000000, -0.0070841400000000, -0.0023801300000000 ] - [ -0.0004764600000000, -0.0070841400000000, -0.0023801300000000 ] - [ 0.0000000000000000, -0.0072118300000000, -0.0017374000000000 ] - [ 0.0001795500000000, -0.0069136600000000, -0.0018169600000000 ] - [ -0.0001795500000000, -0.0069136600000000, -0.0018169600000000 ] - [ 0.0002890700000000, 0.0064751300000000, -0.0024567200000000 ] - [ 0.0000000000000000, 0.0067655400000000, -0.0023713500000000 ] - [ -0.0002890700000000, 0.0064751300000000, -0.0024567200000000 ] - [ 0.0000440300000000, 0.0067432000000000, -0.0019542800000000 ] - [ 0.0000000000000000, 0.0068655300000000, -0.0020393000000000 ] - [ -0.0000440300000000, 0.0067432000000000, -0.0019542800000000 ] - [ 0.0000000000000000, 0.0022178800000000, -0.0354607300000000 ] - [ 0.0007232200000000, -0.0089328000000000, -0.0004870700000000 ] - [ -0.0007232200000000, -0.0089328000000000, -0.0004870700000000 ] - [ 0.0000000000000000, -0.0069173100000000, -0.0006865400000000 ] - [ 0.0007159000000000, -0.0065616000000000, -0.0023294900000000 ] - [ -0.0007159000000000, -0.0065616000000000, -0.0023294900000000 ] - [ 0.0000000000000000, 0.0088929500000000, -0.0042431000000000 ] - [ -0.0003483100000000, 0.0003913900000000, -0.0009542300000000 ] - [ 0.0003483100000000, 0.0003913900000000, -0.0009542300000000 ] - [ 0.0000000000000000, 0.0000219600000000, -0.0011362300000000 ] - [ -0.0000787300000000, -0.0001417400000000, -0.0011899500000000 ] - [ 0.0000787300000000, -0.0001417400000000, -0.0011899500000000 ] - [ 0.0000000000000000, 0.0022155300000000, 0.0599022200000000 ] - [ 0.0070548600000000, 0.0117622300000000, 0.0029472700000000 ] - [ -0.0070548600000000, 0.0117622300000000, 0.0029472700000000 ] - [ 0.0000000000000000, 0.0090354200000000, 0.0001328700000000 ] - [ -0.0010215300000000, 0.0087926400000000, 0.0000367700000000 ] - [ 0.0010215300000000, 0.0087926400000000, 0.0000367700000000 ] - [ -0.0007643900000000, -0.0084063600000000, 0.0005332400000000 ] - [ 0.0000000000000000, -0.0087473400000000, 0.0003698400000000 ] - [ 0.0007643900000000, -0.0084063600000000, 0.0005332400000000 ] - [ -0.0001559600000000, -0.0089130100000000, 0.0005333400000000 ] - [ 0.0000000000000000, -0.0089820200000000, 0.0003707100000000 ] - [ 0.0001559600000000, -0.0089130100000000, 0.0005333400000000 ] - [ -0.0029663400000000, -0.0003743500000000, -0.0017042500000000 ] - [ 0.0000000000000000, -0.0003668200000000, 0.0026534900000000 ] - [ 0.0029663400000000, -0.0003743500000000, -0.0017042500000000 ] - [ 0.0107862000000000, -0.0036783000000000, 0.0000374400000000 ] - [ 0.0000000000000000, -0.0008772200000000, 0.0007353900000000 ] - [ -0.0107862000000000, -0.0036783000000000, 0.0000374400000000 ] - [ -0.0062240300000000, 0.0005241100000000, 0.0048719100000000 ] - [ 0.0000000000000000, -0.0014923600000000, -0.0002601600000000 ] - [ 0.0062240300000000, 0.0005241100000000, 0.0048719100000000 ] - [ -0.0003705900000000, 0.0001419400000000, -0.0022843100000000 ] - [ 0.0000000000000000, -0.0002590200000000, -0.0018925200000000 ] - [ 0.0003705900000000, 0.0001419400000000, -0.0022843100000000 ] - [ 0.0000000000000000, -0.0000621500000000, 0.0036257200000000 ] - [ -0.0001512300000000, 0.0004298100000000, 0.0023231300000000 ] - [ 0.0001512300000000, 0.0004298100000000, 0.0023231300000000 ] - [ 0.0000000000000000, 0.0008004700000000, 0.0010769900000000 ] - [ -0.0002022200000000, 0.0006823700000000, 0.0017226800000000 ] - [ 0.0002022200000000, 0.0006823700000000, 0.0017226800000000 ] - [ 0.0000000000000000, 0.0061200300000000, 0.0063270800000000 ] - [ 0.0003427800000000, 0.0011352600000000, -0.0008588700000000 ] - [ -0.0003427800000000, 0.0011352600000000, -0.0008588700000000 ] - [ 0.0000000000000000, -0.0002549500000000, -0.0017814900000000 ] - [ -0.0001541300000000, 0.0003402600000000, -0.0014523400000000 ] - [ 0.0001541300000000, 0.0003402600000000, -0.0014523400000000 ] - [ 0.0000000000000000, 0.0095751100000000, 0.0003952300000000 ] - [ -0.0001339100000000, 0.0091026900000000, 0.0004054000000000 ] - [ 0.0001339100000000, 0.0091026900000000, 0.0004054000000000 ] - [ 0.0000000000000000, 0.0092623300000000, 0.0003956100000000 ] - [ -0.0000670800000000, 0.0090933200000000, 0.0004059600000000 ] - [ 0.0000670800000000, 0.0090933200000000, 0.0004059600000000 ] - [ -0.0000145600000000, -0.0084880700000000, 0.0091193000000000 ] - [ 0.0000000000000000, -0.0068040200000000, 0.0000402700000000 ] - [ 0.0000145600000000, -0.0084880700000000, 0.0091193000000000 ] - [ -0.0006659600000000, -0.0097181800000000, 0.0002538000000000 ] - [ 0.0000000000000000, -0.0089869400000000, 0.0002708900000000 ] - [ 0.0006659600000000, -0.0097181800000000, 0.0002538000000000 ] - [ 0.0001233600000000, -0.0001393700000000, 0.0024825500000000 ] - [ 0.0000000000000000, -0.0002837900000000, 0.0023325200000000 ] - [ -0.0001233600000000, -0.0001393700000000, 0.0024825500000000 ] - [ -0.0000754100000000, -0.0005579600000000, 0.0019267600000000 ] - [ 0.0000000000000000, -0.0005364600000000, 0.0019830500000000 ] - [ 0.0000754100000000, -0.0005579600000000, 0.0019267600000000 ] - [ -0.0000401100000000, -0.0001946100000000, -0.0010650700000000 ] - [ 0.0000000000000000, -0.0002792700000000, -0.0011088200000000 ] - [ 0.0000401100000000, -0.0001946100000000, -0.0010650700000000 ] - [ 0.0000930000000000, -0.0001876300000000, -0.0013945400000000 ] - [ 0.0000000000000000, -0.0001734900000000, -0.0012584800000000 ] - [ -0.0000930000000000, -0.0001876300000000, -0.0013945400000000 ] - [ 0.0000000000000000, -0.0009975400000000, 0.0007677700000000 ] - [ -0.0000415800000000, 0.0002875800000000, 0.0026613800000000 ] - [ 0.0000415800000000, 0.0002875800000000, 0.0026613800000000 ] - [ 0.0000000000000000, 0.0040098400000000, 0.0053364200000000 ] - [ -0.0004521500000000, 0.0008713100000000, 0.0009696500000000 ] - [ 0.0004521500000000, 0.0008713100000000, 0.0009696500000000 ]- atom: 67 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0153619700000000, 0.0085871600000000, 0.0077528500000000 ] - [ 0.0163471100000000, -0.0056183100000000, -0.0069497400000000 ] - [ -0.0038812000000000, 0.0017541300000000, 0.0007966200000000 ] - [ 0.0008454300000000, 0.0005167800000000, 0.0021284300000000 ] - [ 0.0009210600000000, 0.0029922700000000, -0.0004766200000000 ] - [ -0.0018533300000000, 0.0017548800000000, 0.0008083200000000 ] - [ 0.0015053800000000, -0.0017626800000000, 0.0008073700000000 ] - [ -0.0006221600000000, -0.0008383500000000, 0.0015436300000000 ] - [ -0.0006265100000000, -0.0026556900000000, 0.0000781300000000 ] - [ 0.0051216900000000, -0.0018060900000000, 0.0007756700000000 ] - [ -0.0013642000000000, -0.0009784400000000, 0.0000451700000000 ] - [ -0.0013646700000000, -0.0025253500000000, 0.0015453900000000 ] - [ 0.0001538400000000, 0.0018100400000000, 0.0007078100000000 ] - [ 0.0001562800000000, 0.0016975400000000, 0.0009032300000000 ] - [ -0.0003253700000000, 0.0017531000000000, 0.0008049800000000 ] - [ 0.0001922800000000, 0.0021033300000000, 0.0009223700000000 ] - [ 0.0001950100000000, 0.0014145400000000, 0.0006743400000000 ] - [ -0.0003531200000000, 0.0017558000000000, 0.0008006400000000 ] - [ 0.0016968500000000, -0.0017485800000000, 0.0007948500000000 ] - [ -0.0008161700000000, -0.0022268000000000, 0.0010795200000000 ] - [ -0.0008195300000000, -0.0012803700000000, 0.0005172600000000 ] - [ 0.0009283300000000, -0.0017436100000000, 0.0008216600000000 ] - [ -0.0004332300000000, -0.0020388000000000, 0.0006277200000000 ] - [ -0.0004389700000000, -0.0014703300000000, 0.0009902300000000 ] - [ 0.0044524200000000, 0.0070772100000000, -0.0021318800000000 ] - [ -0.0017345700000000, 0.0032241000000000, -0.0009878300000000 ] - [ -0.0017419300000000, 0.0108133500000000, -0.0032725500000000 ] - [ 0.0340615200000000, 0.0068381700000000, -0.0028654200000000 ] - [ -0.0030131900000000, 0.0054296800000000, -0.0041818800000000 ] - [ -0.0030662000000000, 0.0086105400000000, -0.0001442000000000 ] - [ 0.0008254800000000, -0.0108857500000000, -0.0036557000000000 ] - [ 0.0008241300000000, -0.0031729700000000, -0.0006200800000000 ] - [ -0.0016320300000000, -0.0070361400000000, -0.0021427000000000 ] - [ 0.0002559600000000, -0.0074540000000000, -0.0019421900000000 ] - [ 0.0002612000000000, -0.0066285600000000, -0.0023348300000000 ] - [ -0.0005187700000000, -0.0070334900000000, -0.0021425900000000 ] - [ 0.0008546200000000, 0.0070421700000000, -0.0021410400000000 ] - [ -0.0006619000000000, 0.0072612800000000, -0.0021659800000000 ] - [ -0.0006607400000000, 0.0068265900000000, -0.0021188200000000 ] - [ 0.0004515300000000, 0.0070385900000000, -0.0021418600000000 ] - [ -0.0002314100000000, 0.0070465000000000, -0.0022191200000000 ] - [ -0.0002344400000000, 0.0070311500000000, -0.0020647700000000 ] - [ 0.0005431200000000, -0.0059791700000000, -0.0021898100000000 ] - [ 0.0005567100000000, -0.0081184700000000, -0.0020899400000000 ] - [ -0.0013249700000000, -0.0070464400000000, -0.0021407500000000 ] - [ 0.0007862600000000, -0.0044008700000000, -0.0014556200000000 ] - [ 0.0008982100000000, -0.0096764300000000, -0.0028449200000000 ] - [ -0.0022896000000000, -0.0070425000000000, -0.0021494100000000 ] - [ 0.0016941600000000, 0.0092802100000000, -0.0012871100000000 ] - [ 0.0016804800000000, -0.0084754800000000, -0.0010069200000000 ] - [ 0.0010025700000000, 0.0004348800000000, -0.0011590300000000 ] - [ -0.0003078900000000, 0.0008119400000000, -0.0011293200000000 ] - [ -0.0003173900000000, 0.0000709800000000, -0.0012017500000000 ] - [ 0.0006880500000000, 0.0004337300000000, -0.0011651800000000 ] - [ -0.0010455500000000, 0.0079625000000000, 0.0034125000000000 ] - [ -0.0010708800000000, 0.0099758000000000, -0.0025646300000000 ] - [ 0.0029639100000000, 0.0089693000000000, 0.0004381500000000 ] - [ -0.0012335600000000, 0.0043067700000000, -0.0102628300000000 ] - [ -0.0012731400000000, 0.0136893800000000, 0.0112113200000000 ] - [ 0.0036245300000000, 0.0089636900000000, 0.0004355400000000 ] - [ -0.0028507500000000, -0.0089580800000000, 0.0004454000000000 ] - [ 0.0013687100000000, -0.0095151900000000, 0.0002862000000000 ] - [ 0.0013654100000000, -0.0084092600000000, 0.0005910300000000 ] - [ -0.0006227700000000, -0.0089584800000000, 0.0004382700000000 ] - [ 0.0003143500000000, -0.0090398000000000, 0.0002332500000000 ] - [ 0.0003204400000000, -0.0088813300000000, 0.0006395000000000 ] - [ -0.0826367800000000, 0.0001783200000000, 0.0034892300000000 ] - [ 0.0051237100000000, 0.0007793900000000, 0.0056217700000000 ] - [ 0.0050844900000000, -0.0017640900000000, -0.0014275100000000 ] - [ -0.0010368700000000, -0.0005217000000000, 0.0020470800000000 ] - [ 0.0000661300000000, -0.0008379800000000, 0.0012188900000000 ] - [ 0.0000775300000000, -0.0001905200000000, 0.0028825100000000 ] - [ -0.0058237200000000, -0.0004197300000000, -0.0010885400000000 ] - [ 0.0071582200000000, 0.0010789200000000, -0.0070936800000000 ] - [ 0.0070712700000000, -0.0019322500000000, 0.0047011100000000 ] - [ -0.0022464500000000, -0.0002878900000000, -0.0012231000000000 ] - [ 0.0006729700000000, -0.0011932400000000, -0.0006286200000000 ] - [ 0.0006861300000000, 0.0003141900000000, -0.0016843000000000 ] - [ -0.0002155800000000, 0.0003844300000000, 0.0029193700000000 ] - [ -0.0002215000000000, 0.0006353400000000, 0.0011944100000000 ] - [ 0.0005716900000000, 0.0005083400000000, 0.0020622800000000 ] - [ -0.0002116200000000, 0.0008676900000000, 0.0014105600000000 ] - [ -0.0002254700000000, 0.0001602600000000, 0.0027155500000000 ] - [ 0.0005716800000000, 0.0005098600000000, 0.0020649700000000 ] - [ -0.0001880900000000, 0.0001132500000000, -0.0013278500000000 ] - [ -0.0001912700000000, 0.0007658700000000, -0.0009873900000000 ] - [ 0.0005010900000000, 0.0004400900000000, -0.0011575200000000 ] - [ -0.0002223300000000, -0.0000202100000000, -0.0017078400000000 ] - [ -0.0002404900000000, 0.0008797500000000, -0.0006235600000000 ] - [ 0.0003862800000000, 0.0004367200000000, -0.0011611600000000 ] - [ -0.0003508600000000, 0.0096855100000000, 0.0003156000000000 ] - [ -0.0003533100000000, 0.0082240700000000, 0.0005624300000000 ] - [ 0.0007741200000000, 0.0089568500000000, 0.0004383700000000 ] - [ -0.0001539400000000, 0.0091672700000000, 0.0005130900000000 ] - [ -0.0001566800000000, 0.0087530700000000, 0.0003618900000000 ] - [ 0.0003213400000000, 0.0089582200000000, 0.0004374000000000 ] - [ -0.0012127700000000, -0.0089629900000000, 0.0004398900000000 ] - [ 0.0007813900000000, -0.0082102100000000, 0.0003978000000000 ] - [ 0.0007833200000000, -0.0096973700000000, 0.0004803100000000 ] - [ -0.0024236100000000, -0.0090837700000000, 0.0004646500000000 ] - [ 0.0007268900000000, -0.0082854000000000, -0.0000176500000000 ] - [ 0.0007591000000000, -0.0096268500000000, 0.0008892300000000 ] - [ -0.0002344600000000, -0.0005105400000000, 0.0020621700000000 ] - [ 0.0001373500000000, -0.0005781800000000, 0.0019397000000000 ] - [ 0.0001377100000000, -0.0004435100000000, 0.0021827000000000 ] - [ -0.0002344800000000, -0.0005114800000000, 0.0020632300000000 ] - [ 0.0001365400000000, -0.0004835100000000, 0.0021487700000000 ] - [ 0.0001385200000000, -0.0005387600000000, 0.0019777600000000 ] - [ -0.0004936100000000, -0.0004406800000000, -0.0011600500000000 ] - [ 0.0003341600000000, -0.0002648900000000, -0.0010240600000000 ] - [ 0.0003346900000000, -0.0006163500000000, -0.0012930400000000 ] - [ -0.0002308000000000, -0.0004409800000000, -0.0011636200000000 ] - [ 0.0001188900000000, -0.0003601200000000, -0.0011166700000000 ] - [ 0.0001203300000000, -0.0005157900000000, -0.0012085600000000 ] - [ 0.0003470500000000, -0.0006941400000000, 0.0017811900000000 ] - [ 0.0003380700000000, 0.0017178200000000, 0.0023626500000000 ] - [ 0.0006738200000000, 0.0005095200000000, 0.0020681800000000 ] - [ -0.0001799700000000, 0.0003096000000000, 0.0020423700000000 ] - [ -0.0001853600000000, 0.0007142900000000, 0.0020699400000000 ] - [ 0.0002466800000000, 0.0005122100000000, 0.0020573000000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002754800000000, 0.0098246400000000, 0.0020308200000000 ] - [ -0.0002754800000000, 0.0098246400000000, 0.0020308200000000 ] - [ 0.0000000000000000, 0.0026554500000000, 0.0018587000000000 ] - [ 0.0004240600000000, 0.0024351400000000, -0.0018998500000000 ] - [ -0.0004240600000000, 0.0024351400000000, -0.0018998500000000 ] - [ 0.0000000000000000, 0.0020448800000000, -0.0003331400000000 ] - [ 0.0000000000000000, -0.0024817700000000, -0.0010316200000000 ] - [ 0.0002631700000000, -0.0018706400000000, -0.0001119400000000 ] - [ -0.0002631700000000, -0.0018706400000000, -0.0001119400000000 ] - [ 0.0000000000000000, -0.0106987500000000, 0.0109127300000000 ] - [ 0.0011142100000000, -0.0009385600000000, 0.0027718300000000 ] - [ -0.0011142100000000, -0.0009385600000000, 0.0027718300000000 ] - [ 0.0000070000000000, 0.0012103000000000, 0.0004886400000000 ] - [ -0.0000070000000000, 0.0012103000000000, 0.0004886400000000 ] - [ 0.0000000000000000, 0.0013597500000000, 0.0005525900000000 ] - [ 0.0000032400000000, 0.0004276400000000, 0.0014784100000000 ] - [ -0.0000032400000000, 0.0004276400000000, 0.0014784100000000 ] - [ 0.0000000000000000, 0.0009740100000000, 0.0013301700000000 ] - [ 0.0000000000000000, -0.0046714900000000, 0.0024268400000000 ] - [ -0.0006111300000000, -0.0025922200000000, 0.0016813900000000 ] - [ 0.0006111300000000, -0.0025922200000000, 0.0016813900000000 ] - [ 0.0000000000000000, -0.0028275600000000, -0.0007806800000000 ] - [ -0.0003305300000000, -0.0021796600000000, -0.0001818000000000 ] - [ 0.0003305300000000, -0.0021796600000000, -0.0001818000000000 ] - [ 0.0000000000000000, 0.0121111900000000, -0.0032019800000000 ] - [ -0.0003208100000000, 0.0089033000000000, -0.0031791800000000 ] - [ 0.0003208100000000, 0.0089033000000000, -0.0031791800000000 ] - [ 0.0000000000000000, 0.0712299500000000, 0.0613840400000000 ] - [ -0.0040346600000000, 0.0094710400000000, 0.0002302500000000 ] - [ 0.0040346600000000, 0.0094710400000000, 0.0002302500000000 ] - [ -0.0005186800000000, -0.0115625100000000, -0.0042604600000000 ] - [ 0.0005186800000000, -0.0115625100000000, -0.0042604600000000 ] - [ 0.0000000000000000, -0.0066757900000000, -0.0023999500000000 ] - [ 0.0000175000000000, -0.0071611000000000, -0.0022290400000000 ] - [ -0.0000175000000000, -0.0071611000000000, -0.0022290400000000 ] - [ 0.0000000000000000, -0.0073404900000000, -0.0021480200000000 ] - [ 0.0000000000000000, 0.0052381500000000, -0.0019167200000000 ] - [ 0.0002818100000000, 0.0056337400000000, -0.0020824200000000 ] - [ -0.0002818100000000, 0.0056337400000000, -0.0020824200000000 ] - [ 0.0000000000000000, 0.0065041100000000, -0.0022442400000000 ] - [ -0.0000327400000000, 0.0066322800000000, -0.0023067000000000 ] - [ 0.0000327400000000, 0.0066322800000000, -0.0023067000000000 ] - [ 0.0003818000000000, -0.0063437900000000, -0.0023241000000000 ] - [ -0.0003818000000000, -0.0063437900000000, -0.0023241000000000 ] - [ 0.0000000000000000, -0.0064200800000000, -0.0023627600000000 ] - [ 0.0031091600000000, -0.0102961800000000, -0.0031164500000000 ] - [ -0.0031091600000000, -0.0102961800000000, -0.0031164500000000 ] - [ 0.0000000000000000, -0.0076306800000000, -0.0014471700000000 ] - [ 0.0059377200000000, 0.0084655700000000, -0.0005503100000000 ] - [ -0.0059377200000000, 0.0084655700000000, -0.0005503100000000 ] - [ 0.0000000000000000, -0.0002931600000000, -0.0014543100000000 ] - [ 0.0000310700000000, -0.0001825300000000, -0.0002814700000000 ] - [ -0.0000310700000000, -0.0001825300000000, -0.0002814700000000 ] - [ 0.0000000000000000, 0.0003387300000000, -0.0006124500000000 ] - [ 0.0002446600000000, 0.0076639700000000, 0.0003013400000000 ] - [ -0.0002446600000000, 0.0076639700000000, 0.0003013400000000 ] - [ 0.0000000000000000, 0.0081677500000000, 0.0002958500000000 ] - [ -0.0087645800000000, 0.0091567300000000, 0.0035839100000000 ] - [ 0.0087645800000000, 0.0091567300000000, 0.0035839100000000 ] - [ 0.0000000000000000, 0.0092162100000000, 0.0008066500000000 ] - [ 0.0000000000000000, -0.0068475600000000, -0.0001357300000000 ] - [ -0.0014641300000000, -0.0077101700000000, 0.0003589100000000 ] - [ 0.0014641300000000, -0.0077101700000000, 0.0003589100000000 ] - [ 0.0000000000000000, -0.0087019100000000, 0.0007311200000000 ] - [ 0.0000357500000000, -0.0086974600000000, 0.0006137600000000 ] - [ -0.0000357500000000, -0.0086974600000000, 0.0006137600000000 ] - [ 0.0000000000000000, -0.0598057600000000, -0.0847912800000000 ] - [ -0.0012768500000000, -0.0020079600000000, -0.0005935300000000 ] - [ 0.0012768500000000, -0.0020079600000000, -0.0005935300000000 ] - [ 0.0000000000000000, -0.0004001300000000, 0.0042550800000000 ] - [ 0.0003223100000000, -0.0003290700000000, 0.0033890000000000 ] - [ -0.0003223100000000, -0.0003290700000000, 0.0033890000000000 ] - [ 0.0000000000000000, -0.0029898100000000, 0.0084606100000000 ] - [ -0.0030815000000000, -0.0012825600000000, 0.0017278500000000 ] - [ 0.0030815000000000, -0.0012825600000000, 0.0017278500000000 ] - [ 0.0000000000000000, -0.0232624000000000, -0.0105747200000000 ] - [ 0.0004880900000000, -0.0019162400000000, -0.0007329000000000 ] - [ -0.0004880900000000, -0.0019162400000000, -0.0007329000000000 ] - [ 0.0003521800000000, 0.0003766100000000, 0.0032951500000000 ] - [ -0.0003521800000000, 0.0003766100000000, 0.0032951500000000 ] - [ 0.0000000000000000, 0.0004757000000000, 0.0024082200000000 ] - [ -0.0001280300000000, 0.0003742500000000, 0.0014210700000000 ] - [ 0.0001280300000000, 0.0003742500000000, 0.0014210700000000 ] - [ 0.0000000000000000, 0.0004742000000000, 0.0017300200000000 ] - [ -0.0000442100000000, 0.0006028100000000, -0.0017068300000000 ] - [ 0.0000442100000000, 0.0006028100000000, -0.0017068300000000 ] - [ 0.0000000000000000, 0.0005474800000000, -0.0016094400000000 ] - [ -0.0003265300000000, 0.0018112400000000, -0.0003276500000000 ] - [ 0.0003265300000000, 0.0018112400000000, -0.0003276500000000 ] - [ 0.0000000000000000, 0.0012543600000000, -0.0009384100000000 ] - [ 0.0001629700000000, 0.0101084400000000, 0.0000666900000000 ] - [ -0.0001629700000000, 0.0101084400000000, 0.0000666900000000 ] - [ 0.0000000000000000, 0.0095572600000000, 0.0002127100000000 ] - [ -0.0000455100000000, 0.0091917000000000, 0.0004882100000000 ] - [ 0.0000455100000000, 0.0091917000000000, 0.0004882100000000 ] - [ 0.0000000000000000, 0.0091910800000000, 0.0004666000000000 ] - [ 0.0000000000000000, -0.0097585500000000, -0.0010824900000000 ] - [ 0.0000979400000000, -0.0094751100000000, 0.0002150800000000 ] - [ -0.0000979400000000, -0.0094751100000000, 0.0002150800000000 ] - [ 0.0000000000000000, -0.0061807300000000, 0.0039551500000000 ] - [ 0.0017359100000000, -0.0087248700000000, 0.0008015300000000 ] - [ -0.0017359100000000, -0.0087248700000000, 0.0008015300000000 ] - [ 0.0000000000000000, -0.0002257300000000, 0.0025862400000000 ] - [ -0.0000272200000000, -0.0002417400000000, 0.0024796200000000 ] - [ 0.0000272200000000, -0.0002417400000000, 0.0024796200000000 ] - [ 0.0000000000000000, -0.0002259800000000, 0.0021357200000000 ] - [ 0.0000674200000000, -0.0002417800000000, 0.0021771600000000 ] - [ -0.0000674200000000, -0.0002417800000000, 0.0021771600000000 ] - [ 0.0000000000000000, 0.0010700400000000, -0.0019029500000000 ] - [ 0.0000920000000000, 0.0007134400000000, -0.0017229300000000 ] - [ -0.0000920000000000, 0.0007134400000000, -0.0017229300000000 ] - [ 0.0000000000000000, 0.0003120600000000, -0.0008889300000000 ] - [ 0.0000418200000000, -0.0000051100000000, -0.0010045600000000 ] - [ -0.0000418200000000, -0.0000051100000000, -0.0010045600000000 ] - [ -0.0012088300000000, 0.0020268100000000, 0.0019022600000000 ] - [ 0.0012088300000000, 0.0020268100000000, 0.0019022600000000 ] - [ 0.0000000000000000, 0.0009500800000000, 0.0011188700000000 ] - [ -0.0002028700000000, 0.0004268800000000, 0.0029104500000000 ] - [ 0.0002028700000000, 0.0004268800000000, 0.0029104500000000 ] - [ 0.0000000000000000, 0.0003712800000000, 0.0026266600000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003455300000000, -0.0062690900000000, -0.0004755900000000 ] - [ 0.0003455300000000, -0.0062690900000000, -0.0004755900000000 ] - [ 0.0000000000000000, 0.0008407800000000, -0.0002561700000000 ] - [ -0.0004404000000000, 0.0010652900000000, 0.0035244500000000 ] - [ 0.0004404000000000, 0.0010652900000000, 0.0035244500000000 ] - [ 0.0000000000000000, 0.0014565100000000, 0.0019449900000000 ] - [ 0.0000000000000000, -0.0010314700000000, 0.0026457700000000 ] - [ -0.0002650700000000, -0.0016431300000000, 0.0017220800000000 ] - [ 0.0002650700000000, -0.0016431300000000, 0.0017220800000000 ] - [ 0.0000000000000000, 0.0072573100000000, -0.0094050700000000 ] - [ -0.0011236800000000, -0.0025765200000000, -0.0011793200000000 ] - [ 0.0011236800000000, -0.0025765200000000, -0.0011793200000000 ] - [ -0.0000072000000000, 0.0022990100000000, 0.0011199800000000 ] - [ 0.0000072000000000, 0.0022990100000000, 0.0011199800000000 ] - [ 0.0000000000000000, 0.0021495900000000, 0.0010549500000000 ] - [ -0.0000027000000000, 0.0030868000000000, 0.0001231400000000 ] - [ 0.0000027000000000, 0.0030868000000000, 0.0001231400000000 ] - [ 0.0000000000000000, 0.0025395900000000, 0.0002725100000000 ] - [ 0.0000000000000000, 0.0011520500000000, -0.0008195700000000 ] - [ 0.0006108000000000, -0.0009076700000000, -0.0000778900000000 ] - [ -0.0006108000000000, -0.0009076700000000, -0.0000778900000000 ] - [ 0.0000000000000000, -0.0006787600000000, 0.0023979500000000 ] - [ 0.0003292700000000, -0.0013234100000000, 0.0017949500000000 ] - [ -0.0003292700000000, -0.0013234100000000, 0.0017949500000000 ] - [ 0.0000000000000000, 0.0019761500000000, -0.0010645100000000 ] - [ 0.0003169400000000, 0.0051846500000000, -0.0011045100000000 ] - [ -0.0003169400000000, 0.0051846500000000, -0.0011045100000000 ] - [ 0.0000000000000000, -0.0577338400000000, -0.0659173900000000 ] - [ 0.0040513400000000, 0.0046071700000000, -0.0045003300000000 ] - [ -0.0040513400000000, 0.0046071700000000, -0.0045003300000000 ] - [ 0.0005270400000000, -0.0024834500000000, -0.0000035200000000 ] - [ -0.0005270400000000, -0.0024834500000000, -0.0000035200000000 ] - [ 0.0000000000000000, -0.0074099600000000, -0.0018772800000000 ] - [ -0.0000164800000000, -0.0069182500000000, -0.0020581500000000 ] - [ 0.0000164800000000, -0.0069182500000000, -0.0020581500000000 ] - [ 0.0000000000000000, -0.0067375800000000, -0.0021369500000000 ] - [ 0.0000000000000000, 0.0088512000000000, -0.0023631400000000 ] - [ -0.0002844800000000, 0.0084543800000000, -0.0022005000000000 ] - [ 0.0002844800000000, 0.0084543800000000, -0.0022005000000000 ] - [ 0.0000000000000000, 0.0075748100000000, -0.0020371100000000 ] - [ 0.0000314700000000, 0.0074482000000000, -0.0019751900000000 ] - [ -0.0000314700000000, 0.0074482000000000, -0.0019751900000000 ] - [ -0.0003747400000000, -0.0077357200000000, -0.0019552000000000 ] - [ 0.0003747400000000, -0.0077357200000000, -0.0019552000000000 ] - [ 0.0000000000000000, -0.0076554700000000, -0.0019187100000000 ] - [ -0.0031037800000000, -0.0037551300000000, -0.0011801800000000 ] - [ 0.0031037800000000, -0.0037551300000000, -0.0011801800000000 ] - [ 0.0000000000000000, -0.0064377100000000, -0.0028400300000000 ] - [ -0.0060207200000000, -0.0076610600000000, -0.0017832700000000 ] - [ 0.0060207200000000, -0.0076610600000000, -0.0017832700000000 ] - [ 0.0000000000000000, 0.0011781300000000, -0.0008675000000000 ] - [ -0.0000311300000000, 0.0010658100000000, -0.0020432900000000 ] - [ 0.0000311300000000, 0.0010658100000000, -0.0020432900000000 ] - [ 0.0000000000000000, 0.0005418800000000, -0.0017103900000000 ] - [ -0.0002489400000000, 0.0102543200000000, 0.0005716300000000 ] - [ 0.0002489400000000, 0.0102543200000000, 0.0005716300000000 ] - [ 0.0000000000000000, 0.0097502400000000, 0.0005807000000000 ] - [ 0.0088647800000000, 0.0087256300000000, -0.0027123900000000 ] - [ -0.0088647800000000, 0.0087256300000000, -0.0027123900000000 ] - [ 0.0000000000000000, 0.0086928400000000, 0.0000618100000000 ] - [ 0.0000000000000000, -0.0110862000000000, 0.0010195600000000 ] - [ 0.0014809800000000, -0.0102198400000000, 0.0005198500000000 ] - [ -0.0014809800000000, -0.0102198400000000, 0.0005198500000000 ] - [ 0.0000000000000000, -0.0092182600000000, 0.0001458300000000 ] - [ -0.0000355500000000, -0.0092240200000000, 0.0002646800000000 ] - [ 0.0000355500000000, -0.0092240200000000, 0.0002646800000000 ] - [ 0.0000000000000000, 0.0593908400000000, 0.0892266500000000 ] - [ 0.0012657800000000, 0.0009942400000000, 0.0047225900000000 ] - [ -0.0012657800000000, 0.0009942400000000, 0.0047225900000000 ] - [ 0.0000000000000000, -0.0006303500000000, -0.0001463000000000 ] - [ -0.0003247200000000, -0.0006945600000000, 0.0007262000000000 ] - [ 0.0003247200000000, -0.0006945600000000, 0.0007262000000000 ] - [ 0.0000000000000000, 0.0021493600000000, -0.0107990100000000 ] - [ 0.0030736700000000, 0.0004050200000000, -0.0040364900000000 ] - [ -0.0030736700000000, 0.0004050200000000, -0.0040364900000000 ] - [ 0.0000000000000000, 0.0223756500000000, 0.0082829700000000 ] - [ -0.0004884000000000, 0.0010485300000000, -0.0015894800000000 ] - [ 0.0004884000000000, 0.0010485300000000, -0.0015894800000000 ] - [ -0.0003551200000000, 0.0006486900000000, 0.0008103400000000 ] - [ 0.0003551200000000, 0.0006486900000000, 0.0008103400000000 ] - [ 0.0000000000000000, 0.0005485800000000, 0.0017073600000000 ] - [ 0.0001230000000000, 0.0006466300000000, 0.0027112800000000 ] - [ -0.0001230000000000, 0.0006466300000000, 0.0027112800000000 ] - [ 0.0000000000000000, 0.0005465000000000, 0.0023954600000000 ] - [ 0.0000434400000000, 0.0002696500000000, -0.0006144400000000 ] - [ -0.0000434400000000, 0.0002696500000000, -0.0006144400000000 ] - [ 0.0000000000000000, 0.0003241700000000, -0.0007117000000000 ] - [ 0.0003283900000000, -0.0009517800000000, -0.0020025000000000 ] - [ -0.0003283900000000, -0.0009517800000000, -0.0020025000000000 ] - [ 0.0000000000000000, -0.0003872000000000, -0.0013866000000000 ] - [ -0.0001658900000000, 0.0078053400000000, 0.0008112400000000 ] - [ 0.0001658900000000, 0.0078053400000000, 0.0008112400000000 ] - [ 0.0000000000000000, 0.0083600700000000, 0.0006664800000000 ] - [ 0.0000441800000000, 0.0087284900000000, 0.0003895000000000 ] - [ -0.0000441800000000, 0.0087284900000000, 0.0003895000000000 ] - [ 0.0000000000000000, 0.0087283700000000, 0.0004108700000000 ] - [ 0.0000000000000000, -0.0081570500000000, 0.0019529500000000 ] - [ -0.0000965700000000, -0.0084474100000000, 0.0006630000000000 ] - [ 0.0000965700000000, -0.0084474100000000, 0.0006630000000000 ] - [ 0.0000000000000000, -0.0117799700000000, -0.0030073300000000 ] - [ -0.0017377200000000, -0.0091999300000000, 0.0000739700000000 ] - [ 0.0017377200000000, -0.0091999300000000, 0.0000739700000000 ] - [ 0.0000000000000000, -0.0007973500000000, 0.0015301400000000 ] - [ 0.0000278500000000, -0.0007814900000000, 0.0016387300000000 ] - [ -0.0000278500000000, -0.0007814900000000, 0.0016387300000000 ] - [ 0.0000000000000000, -0.0007973900000000, 0.0019864800000000 ] - [ -0.0000674800000000, -0.0007809100000000, 0.0019453700000000 ] - [ 0.0000674800000000, -0.0007809100000000, 0.0019453700000000 ] - [ 0.0000000000000000, -0.0019490300000000, -0.0004163300000000 ] - [ -0.0000907400000000, -0.0015930300000000, -0.0005972400000000 ] - [ 0.0000907400000000, -0.0015930300000000, -0.0005972400000000 ] - [ 0.0000000000000000, -0.0011880800000000, -0.0014332500000000 ] - [ -0.0000414100000000, -0.0008726100000000, -0.0013189200000000 ] - [ 0.0000414100000000, -0.0008726100000000, -0.0013189200000000 ] - [ 0.0012026400000000, -0.0010058200000000, 0.0022326200000000 ] - [ -0.0012026400000000, -0.0010058200000000, 0.0022326200000000 ] - [ 0.0000000000000000, 0.0000656800000000, 0.0030097800000000 ] - [ 0.0002019200000000, 0.0005947800000000, 0.0012075600000000 ] - [ -0.0002019200000000, 0.0005947800000000, 0.0012075600000000 ] - [ 0.0000000000000000, 0.0006498400000000, 0.0014916000000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0085277000000000, 0.0015647600000000, 0.0059526600000000 ] - [ 0.0085277000000000, 0.0015647600000000, 0.0059526600000000 ] - [ 0.0000000000000000, 0.0027239300000000, 0.0036599500000000 ] - [ 0.0050527800000000, 0.0020440100000000, -0.0086042300000000 ] - [ -0.0050527800000000, 0.0020440100000000, -0.0086042300000000 ] - [ 0.0000000000000000, 0.0017338100000000, -0.0021035200000000 ] - [ 0.0000000000000000, -0.0052712000000000, -0.0031894000000000 ] - [ 0.0002503200000000, -0.0029419800000000, -0.0008733500000000 ] - [ -0.0002503200000000, -0.0029419800000000, -0.0008733500000000 ] - [ 0.0000000000000000, 0.0055910500000000, 0.0120480000000000 ] - [ 0.0005096900000000, -0.0003583500000000, 0.0032636600000000 ] - [ -0.0005096900000000, -0.0003583500000000, 0.0032636600000000 ] - [ 0.0000036300000000, 0.0018401000000000, 0.0000984600000000 ] - [ -0.0000036300000000, 0.0018401000000000, 0.0000984600000000 ] - [ 0.0000000000000000, 0.0017484400000000, 0.0002700700000000 ] - [ 0.0000645300000000, 0.0001667200000000, 0.0021381700000000 ] - [ -0.0000645300000000, 0.0001667200000000, 0.0021381700000000 ] - [ 0.0000000000000000, 0.0006146600000000, 0.0016439200000000 ] - [ 0.0000000000000000, 0.0000378900000000, 0.0036811600000000 ] - [ 0.0001064100000000, -0.0023427600000000, 0.0027337100000000 ] - [ -0.0001064100000000, -0.0023427600000000, 0.0027337100000000 ] - [ 0.0000000000000000, -0.0033909200000000, -0.0042043000000000 ] - [ -0.0002364200000000, -0.0020545400000000, -0.0017718600000000 ] - [ 0.0002364200000000, -0.0020545400000000, -0.0017718600000000 ] - [ 0.0000000000000000, 0.0172860600000000, -0.0160417100000000 ] - [ 0.0028181100000000, 0.0095768600000000, -0.0050821900000000 ] - [ -0.0028181100000000, 0.0095768600000000, -0.0050821900000000 ] - [ 0.0000000000000000, 0.0805097000000000, 0.3070369000000000 ] - [ -0.0090476500000000, 0.0104237400000000, 0.0031320700000000 ] - [ 0.0090476500000000, 0.0104237400000000, 0.0031320700000000 ] - [ -0.0004430800000000, -0.0109331100000000, -0.0030954400000000 ] - [ 0.0004430800000000, -0.0109331100000000, -0.0030954400000000 ] - [ 0.0000000000000000, -0.0068644100000000, -0.0019016700000000 ] - [ -0.0000355800000000, -0.0069212500000000, -0.0034594600000000 ] - [ 0.0000355800000000, -0.0069212500000000, -0.0034594600000000 ] - [ 0.0000000000000000, -0.0075428300000000, -0.0026032000000000 ] - [ 0.0000000000000000, 0.0057305400000000, -0.0019688400000000 ] - [ 0.0003066000000000, 0.0057547900000000, -0.0018977000000000 ] - [ -0.0003066000000000, 0.0057547900000000, -0.0018977000000000 ] - [ 0.0000000000000000, 0.0067207800000000, -0.0025556100000000 ] - [ -0.0001012700000000, 0.0068127300000000, -0.0025654900000000 ] - [ 0.0001012700000000, 0.0068127300000000, -0.0025654900000000 ] - [ -0.0019928600000000, -0.0032906100000000, -0.0036537700000000 ] - [ 0.0019928600000000, -0.0032906100000000, -0.0036537700000000 ] - [ 0.0000000000000000, -0.0052705300000000, -0.0031554900000000 ] - [ 0.0092745800000000, -0.0151328200000000, 0.0030534900000000 ] - [ -0.0092745800000000, -0.0151328200000000, 0.0030534900000000 ] - [ 0.0000000000000000, -0.0089318500000000, 0.0003063500000000 ] - [ 0.0020888700000000, 0.0072385500000000, -0.0043001100000000 ] - [ -0.0020888700000000, 0.0072385500000000, -0.0043001100000000 ] - [ 0.0000000000000000, -0.0001654200000000, -0.0018490000000000 ] - [ 0.0002435700000000, -0.0001523100000000, 0.0010328400000000 ] - [ -0.0002435700000000, -0.0001523100000000, 0.0010328400000000 ] - [ 0.0000000000000000, 0.0007724000000000, -0.0000860000000000 ] - [ 0.0029926000000000, 0.0059848900000000, 0.0042183200000000 ] - [ -0.0029926000000000, 0.0059848900000000, 0.0042183200000000 ] - [ 0.0000000000000000, 0.0070397000000000, -0.0001604000000000 ] - [ -0.0304723300000000, 0.0142629000000000, 0.0023661200000000 ] - [ 0.0304723300000000, 0.0142629000000000, 0.0023661200000000 ] - [ 0.0000000000000000, 0.0107705800000000, 0.0017784300000000 ] - [ 0.0000000000000000, -0.0080889600000000, -0.0011421300000000 ] - [ -0.0011841900000000, -0.0080709700000000, 0.0001665100000000 ] - [ 0.0011841900000000, -0.0080709700000000, 0.0001665100000000 ] - [ 0.0000000000000000, -0.0084566100000000, 0.0014232800000000 ] - [ 0.0002159100000000, -0.0086079300000000, 0.0007719000000000 ] - [ -0.0002159100000000, -0.0086079300000000, 0.0007719000000000 ] - [ 0.0000000000000000, -0.0896266500000000, -0.3638356300000000 ] - [ -0.0035353900000000, -0.0031649100000000, -0.0063006400000000 ] - [ 0.0035353900000000, -0.0031649100000000, -0.0063006400000000 ] - [ 0.0000000000000000, 0.0017031100000000, 0.0121165600000000 ] - [ 0.0008355100000000, 0.0008316900000000, 0.0063153000000000 ] - [ -0.0008355100000000, 0.0008316900000000, 0.0063153000000000 ] - [ 0.0000000000000000, 0.0035154100000000, 0.0228674000000000 ] - [ -0.0063575800000000, -0.0015073300000000, 0.0039648200000000 ] - [ 0.0063575800000000, -0.0015073300000000, 0.0039648200000000 ] - [ 0.0000000000000000, -0.0347949600000000, 0.0198508500000000 ] - [ 0.0013416700000000, -0.0023926900000000, -0.0002505800000000 ] - [ -0.0013416700000000, -0.0023926900000000, -0.0002505800000000 ] - [ 0.0006524100000000, 0.0011386600000000, 0.0023723400000000 ] - [ -0.0006524100000000, 0.0011386600000000, 0.0023723400000000 ] - [ 0.0000000000000000, 0.0008255900000000, 0.0020891600000000 ] - [ -0.0008643300000000, -0.0007429500000000, 0.0023478100000000 ] - [ 0.0008643300000000, -0.0007429500000000, 0.0023478100000000 ] - [ 0.0000000000000000, 0.0001531300000000, 0.0020575600000000 ] - [ 0.0002706000000000, -0.0004502200000000, -0.0025500300000000 ] - [ -0.0002706000000000, -0.0004502200000000, -0.0025500300000000 ] - [ 0.0000000000000000, -0.0000218300000000, -0.0020697500000000 ] - [ -0.0016654300000000, 0.0032101300000000, 0.0006551900000000 ] - [ 0.0016654300000000, 0.0032101300000000, 0.0006551900000000 ] - [ 0.0000000000000000, 0.0018993300000000, -0.0004277000000000 ] - [ 0.0000958000000000, 0.0101754000000000, 0.0000062700000000 ] - [ -0.0000958000000000, 0.0101754000000000, 0.0000062700000000 ] - [ 0.0000000000000000, 0.0096191300000000, 0.0001551400000000 ] - [ -0.0000562300000000, 0.0088902100000000, 0.0005689000000000 ] - [ 0.0000562300000000, 0.0088902100000000, 0.0005689000000000 ] - [ 0.0000000000000000, 0.0090552500000000, 0.0005104900000000 ] - [ 0.0000000000000000, -0.0123423900000000, 0.0017314700000000 ] - [ -0.0009909500000000, -0.0100339900000000, -0.0001728300000000 ] - [ 0.0009909500000000, -0.0100339900000000, -0.0001728300000000 ] - [ 0.0000000000000000, 0.0148272900000000, -0.0028576100000000 ] - [ 0.0037242800000000, -0.0078398500000000, 0.0015384700000000 ] - [ -0.0037242800000000, -0.0078398500000000, 0.0015384700000000 ] - [ 0.0000000000000000, -0.0004234800000000, 0.0023643700000000 ] - [ -0.0000851400000000, -0.0003801300000000, 0.0023434800000000 ] - [ 0.0000851400000000, -0.0003801300000000, 0.0023434800000000 ] - [ 0.0000000000000000, 0.0000259400000000, 0.0023505700000000 ] - [ 0.0001218100000000, -0.0000819200000000, 0.0023252300000000 ] - [ -0.0001218100000000, -0.0000819200000000, 0.0023252300000000 ] - [ 0.0000000000000000, 0.0005706200000000, -0.0021501600000000 ] - [ -0.0000733600000000, 0.0005491100000000, -0.0019129700000000 ] - [ 0.0000733600000000, 0.0005491100000000, -0.0019129700000000 ] - [ 0.0000000000000000, 0.0000598300000000, -0.0005329400000000 ] - [ 0.0000092300000000, -0.0002321300000000, -0.0007060100000000 ] - [ -0.0000092300000000, -0.0002321300000000, -0.0007060100000000 ] - [ 0.0002976200000000, 0.0006539100000000, -0.0033868500000000 ] - [ -0.0002976200000000, 0.0006539100000000, -0.0033868500000000 ] - [ 0.0000000000000000, 0.0014492600000000, -0.0007695100000000 ] - [ 0.0000135000000000, -0.0003506200000000, 0.0050208900000000 ] - [ -0.0000135000000000, -0.0003506200000000, 0.0050208900000000 ] - [ 0.0000000000000000, -0.0000629600000000, 0.0040567100000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0079512900000000, 0.0017461100000000, -0.0046430000000000 ] - [ -0.0079512900000000, 0.0017461100000000, -0.0046430000000000 ] - [ 0.0000000000000000, 0.0007843600000000, -0.0020599300000000 ] - [ -0.0049839300000000, 0.0014618700000000, 0.0101792900000000 ] - [ 0.0049839300000000, 0.0014618700000000, 0.0101792900000000 ] - [ 0.0000000000000000, 0.0017715900000000, 0.0037119100000000 ] - [ 0.0000000000000000, 0.0017863600000000, 0.0047870400000000 ] - [ -0.0002507300000000, -0.0005547900000000, 0.0024712100000000 ] - [ 0.0002507300000000, -0.0005547900000000, 0.0024712100000000 ] - [ 0.0000000000000000, -0.0092226000000000, -0.0102942300000000 ] - [ -0.0005010900000000, -0.0031429700000000, -0.0016363200000000 ] - [ 0.0005010900000000, -0.0031429700000000, -0.0016363200000000 ] - [ -0.0000031500000000, 0.0016581200000000, 0.0015044200000000 ] - [ 0.0000031500000000, 0.0016581200000000, 0.0015044200000000 ] - [ 0.0000000000000000, 0.0017502500000000, 0.0013324800000000 ] - [ -0.0000629300000000, 0.0033368200000000, -0.0005207000000000 ] - [ 0.0000629300000000, 0.0033368200000000, -0.0005207000000000 ] - [ 0.0000000000000000, 0.0028876200000000, -0.0000298600000000 ] - [ 0.0000000000000000, -0.0035312400000000, -0.0020892600000000 ] - [ -0.0000997200000000, -0.0011642600000000, -0.0011366900000000 ] - [ 0.0000997200000000, -0.0011642600000000, -0.0011366900000000 ] - [ 0.0000000000000000, -0.0001204700000000, 0.0058015400000000 ] - [ 0.0002366300000000, -0.0014512300000000, 0.0033796300000000 ] - [ -0.0002366300000000, -0.0014512300000000, 0.0033796300000000 ] - [ 0.0000000000000000, -0.0032201500000000, 0.0118491900000000 ] - [ -0.0028359300000000, 0.0045272300000000, 0.0008053500000000 ] - [ 0.0028359300000000, 0.0045272300000000, 0.0008053500000000 ] - [ 0.0000000000000000, -0.0615777900000000, -0.2950610600000000 ] - [ 0.0090193400000000, 0.0036918400000000, -0.0073767000000000 ] - [ -0.0090193400000000, 0.0036918400000000, -0.0073767000000000 ] - [ 0.0004382600000000, -0.0031951800000000, -0.0012041900000000 ] - [ -0.0004382600000000, -0.0031951800000000, -0.0012041900000000 ] - [ 0.0000000000000000, -0.0072166100000000, -0.0023776400000000 ] - [ 0.0000395300000000, -0.0071594400000000, -0.0008209700000000 ] - [ -0.0000395300000000, -0.0071594400000000, -0.0008209700000000 ] - [ 0.0000000000000000, -0.0065493200000000, -0.0016717200000000 ] - [ 0.0000000000000000, 0.0083493400000000, -0.0023064400000000 ] - [ -0.0003023100000000, 0.0083273300000000, -0.0023786700000000 ] - [ 0.0003023100000000, 0.0083273300000000, -0.0023786700000000 ] - [ 0.0000000000000000, 0.0073739300000000, -0.0017228700000000 ] - [ 0.0001019900000000, 0.0072752600000000, -0.0017131800000000 ] - [ -0.0001019900000000, 0.0072752600000000, -0.0017131800000000 ] - [ 0.0019976100000000, -0.0108114700000000, -0.0006190600000000 ] - [ -0.0019976100000000, -0.0108114700000000, -0.0006190600000000 ] - [ 0.0000000000000000, -0.0088307000000000, -0.0011109100000000 ] - [ -0.0092175300000000, 0.0009994700000000, -0.0072809100000000 ] - [ 0.0092175300000000, 0.0009994700000000, -0.0072809100000000 ] - [ 0.0000000000000000, -0.0051641800000000, -0.0045708100000000 ] - [ -0.0020199600000000, -0.0062652300000000, 0.0020091500000000 ] - [ 0.0020199600000000, -0.0062652300000000, 0.0020091500000000 ] - [ 0.0000000000000000, 0.0010231300000000, -0.0004856400000000 ] - [ -0.0002493800000000, 0.0010185900000000, -0.0033521700000000 ] - [ 0.0002493800000000, 0.0010185900000000, -0.0033521700000000 ] - [ 0.0000000000000000, 0.0001042600000000, -0.0022388000000000 ] - [ -0.0030163100000000, 0.0119348200000000, -0.0033626700000000 ] - [ 0.0030163100000000, 0.0119348200000000, -0.0033626700000000 ] - [ 0.0000000000000000, 0.0108716200000000, 0.0010322800000000 ] - [ 0.0301617600000000, 0.0036794000000000, -0.0016325100000000 ] - [ -0.0301617600000000, 0.0036794000000000, -0.0016325100000000 ] - [ 0.0000000000000000, 0.0071570900000000, -0.0008962500000000 ] - [ 0.0000000000000000, -0.0098091900000000, 0.0020060300000000 ] - [ 0.0011763100000000, -0.0098388100000000, 0.0006995200000000 ] - [ -0.0011763100000000, -0.0098388100000000, 0.0006995200000000 ] - [ 0.0000000000000000, -0.0094599700000000, -0.0005526600000000 ] - [ -0.0002131900000000, -0.0093089500000000, 0.0000956200000000 ] - [ 0.0002131900000000, -0.0093089500000000, 0.0000956200000000 ] - [ 0.0000000000000000, 0.0844723700000000, 0.3524350600000000 ] - [ 0.0035117100000000, 0.0021398800000000, 0.0103949400000000 ] - [ -0.0035117100000000, 0.0021398800000000, 0.0103949400000000 ] - [ 0.0000000000000000, -0.0027083700000000, -0.0080036300000000 ] - [ -0.0008272800000000, -0.0018428000000000, -0.0021861400000000 ] - [ 0.0008272800000000, -0.0018428000000000, -0.0021861400000000 ] - [ 0.0000000000000000, -0.0045192200000000, -0.0253818900000000 ] - [ 0.0063413800000000, 0.0006162300000000, -0.0062819900000000 ] - [ -0.0063413800000000, 0.0006162300000000, -0.0062819900000000 ] - [ 0.0000000000000000, 0.0334026500000000, -0.0220387800000000 ] - [ -0.0013345500000000, 0.0015039300000000, -0.0020787600000000 ] - [ 0.0013345500000000, 0.0015039300000000, -0.0020787600000000 ] - [ -0.0006523400000000, -0.0001389600000000, 0.0017832700000000 ] - [ 0.0006523400000000, -0.0001389600000000, 0.0017832700000000 ] - [ 0.0000000000000000, 0.0001782600000000, 0.0020629200000000 ] - [ 0.0008605500000000, 0.0017525600000000, 0.0017685800000000 ] - [ -0.0008605500000000, 0.0017525600000000, 0.0017685800000000 ] - [ 0.0000000000000000, 0.0008617000000000, 0.0020583100000000 ] - [ -0.0002708500000000, 0.0013288500000000, 0.0002260900000000 ] - [ 0.0002708500000000, 0.0013288500000000, 0.0002260900000000 ] - [ 0.0000000000000000, 0.0009122700000000, -0.0002478300000000 ] - [ 0.0016520100000000, -0.0023248800000000, -0.0029788100000000 ] - [ -0.0016520100000000, -0.0023248800000000, -0.0029788100000000 ] - [ 0.0000000000000000, -0.0010135600000000, -0.0018943100000000 ] - [ -0.0000961300000000, 0.0077502200000000, 0.0008590500000000 ] - [ 0.0000961300000000, 0.0077502200000000, 0.0008590500000000 ] - [ 0.0000000000000000, 0.0083049400000000, 0.0007085800000000 ] - [ 0.0000535100000000, 0.0090242200000000, 0.0003009800000000 ] - [ -0.0000535100000000, 0.0090242200000000, 0.0003009800000000 ] - [ 0.0000000000000000, 0.0088599500000000, 0.0003566500000000 ] - [ 0.0000000000000000, -0.0055450900000000, -0.0008654600000000 ] - [ 0.0009906500000000, -0.0078785400000000, 0.0010432400000000 ] - [ -0.0009906500000000, -0.0078785400000000, 0.0010432400000000 ] - [ 0.0000000000000000, -0.0324355500000000, 0.0036315600000000 ] - [ -0.0037147700000000, -0.0100684700000000, -0.0006591200000000 ] - [ 0.0037147700000000, -0.0100684700000000, -0.0006591200000000 ] - [ 0.0000000000000000, -0.0005856800000000, 0.0017688000000000 ] - [ 0.0000850700000000, -0.0006270700000000, 0.0018010500000000 ] - [ -0.0000850700000000, -0.0006270700000000, 0.0018010500000000 ] - [ 0.0000000000000000, -0.0010398700000000, 0.0017653200000000 ] - [ -0.0001215100000000, -0.0009314200000000, 0.0017977700000000 ] - [ 0.0001215100000000, -0.0009314200000000, 0.0017977700000000 ] - [ 0.0000000000000000, -0.0014404400000000, -0.0001781600000000 ] - [ 0.0000705200000000, -0.0014146100000000, -0.0004202900000000 ] - [ -0.0000705200000000, -0.0014146100000000, -0.0004202900000000 ] - [ 0.0000000000000000, -0.0009408800000000, -0.0017888000000000 ] - [ -0.0000085200000000, -0.0006414300000000, -0.0016207900000000 ] - [ 0.0000085200000000, -0.0006414300000000, -0.0016207900000000 ] - [ -0.0002838700000000, 0.0003387100000000, 0.0074967400000000 ] - [ 0.0002838700000000, 0.0003387100000000, 0.0074967400000000 ] - [ 0.0000000000000000, -0.0004324300000000, 0.0048806400000000 ] - [ -0.0000139200000000, 0.0013647400000000, -0.0008981500000000 ] - [ 0.0000139200000000, 0.0013647400000000, -0.0008981500000000 ] - [ 0.0000000000000000, 0.0010802900000000, 0.0000503600000000 ]