# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c97c91e1-9dd7-48ef-a66c-80613e901b36/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 Li5TiP3 / C2/c (15) / materials id 675800](https://mdr.nims.go.jp/datasets/37e5a592-038b-46b4-bae4-84ef7c3486fe) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.473475335000000, -2.912878690000000, -0.000328220000000 ] # a - [ 6.473475335000000, 2.912878690000000, -0.000328220000000 ] # b - [ -2.571407660000000, 0.000000000000000, 7.741354390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.088264530000000, 0.569401790000000, 0.902167540000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.430598210000000, 0.911735470000000, 0.597832460000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.068399240000000, 0.589363440000000, 0.426226730000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.569401790000000, 0.088264530000000, 0.402167540000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.728548090000000, 0.271451910000000, 0.250000000000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.410636560000000, 0.931600760000000, 0.073773270000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.911735470000000, 0.430598210000000, 0.097832460000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.589363440000000, 0.068399240000000, 0.926226730000000 ] mass: 6.941000 - symbol: Li # 9 coordinates: [ 0.271451910000000, 0.728548090000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 10 coordinates: [ 0.931600760000000, 0.410636560000000, 0.573773270000000 ] mass: 6.941000 - symbol: Ti # 11 coordinates: [ 0.767065750000000, 0.232934250000000, 0.750000000000000 ] mass: 47.867000 - symbol: Ti # 12 coordinates: [ 0.232934250000000, 0.767065750000000, 0.250000000000000 ] mass: 47.867000 - symbol: P # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.311615340000000, 0.379319620000000, 0.173318880000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.688384660000000, 0.620680380000000, 0.826681120000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.379319620000000, 0.311615340000000, 0.673318880000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.620680380000000, 0.688384660000000, 0.326681120000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.077239565307854, -0.171651501216482, 0.025656286985679 ] # a* - [ 0.077239565307854, 0.171651501216482, 0.025656286985679 ] # b* - [ 0.000006549647219, 0.000000000000000, 0.129178537944835 ] # c*unit_cell: lattice: - [ 12.946950670000000, 0.000000000000000, -0.000656440000000 ] # a - [ 0.000000000000000, 5.825757380000000, 0.000000000000000 ] # b - [ -2.571407660000000, 0.000000000000000, 7.741354390000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.328833160000000, 0.240568630000000, 0.902167540000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.171166840000000, 0.740568630000000, 0.597832460000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.328881340000000, 0.260482100000000, 0.426226730000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.328833160000000, 0.759431370000000, 0.402167540000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.271451910000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.171118660000000, 0.760482100000000, 0.073773270000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.171166840000000, 0.259431370000000, 0.097832460000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.328881340000000, 0.739517900000000, 0.926226730000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 9 coordinates: [ 0.500000000000000, 0.228548090000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.171118660000000, 0.239517900000000, 0.573773270000000 ] mass: 6.941000 reduced_to: 10 - symbol: Li # 11 coordinates: [ 0.828833160000000, 0.740568630000000, 0.902167540000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 12 coordinates: [ 0.671166840000000, 0.240568630000000, 0.597832460000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 13 coordinates: [ 0.828881340000000, 0.760482100000000, 0.426226730000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 14 coordinates: [ 0.828833160000000, 0.259431370000000, 0.402167540000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 15 coordinates: [ 0.500000000000000, 0.771451910000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 16 coordinates: [ 0.671118660000000, 0.260482100000000, 0.073773270000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 17 coordinates: [ 0.671166840000000, 0.759431370000000, 0.097832460000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 18 coordinates: [ 0.828881340000000, 0.239517900000000, 0.926226730000000 ] mass: 6.941000 reduced_to: 8 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.728548090000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 20 coordinates: [ 0.671118660000000, 0.739517900000000, 0.573773270000000 ] mass: 6.941000 reduced_to: 10 - symbol: Ti # 21 coordinates: [ 0.500000000000000, 0.732934250000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.500000000000000, 0.267065750000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.000000000000000, 0.232934250000000, 0.750000000000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 24 coordinates: [ 0.000000000000000, 0.767065750000000, 0.250000000000000 ] mass: 47.867000 reduced_to: 22 - symbol: P # 25 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.345467480000000, 0.033852140000000, 0.173318880000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.154532520000000, 0.466147860000000, 0.826681120000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.345467480000000, 0.966147860000000, 0.673318880000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.154532520000000, 0.533852140000000, 0.326681120000000 ] mass: 30.973762 reduced_to: 30 - symbol: P # 31 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 33 coordinates: [ 0.845467480000000, 0.533852140000000, 0.173318880000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 34 coordinates: [ 0.654532520000000, 0.966147860000000, 0.826681120000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 35 coordinates: [ 0.845467480000000, 0.466147860000000, 0.673318880000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 36 coordinates: [ 0.654532520000000, 0.033852140000000, 0.326681120000000 ] mass: 30.973762 reduced_to: 30supercell: lattice: - [ 12.946950670000000, 0.000000000000000, -0.000656440000000 ] # a - [ 0.000000000000000, 11.651514760000000, 0.000000000000000 ] # b - [ -5.142815320000000, 0.000000000000000, 15.482708779999999 ] # c points: - symbol: Li # 1 coordinates: [ 0.328833160000000, 0.120284315000000, 0.451083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.328833160000000, 0.620284315000000, 0.451083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.328833160000000, 0.120284315000000, 0.951083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.328833160000000, 0.620284315000000, 0.951083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.171166840000000, 0.370284315000000, 0.298916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.171166840000000, 0.870284315000000, 0.298916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.171166840000000, 0.370284315000000, 0.798916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.171166840000000, 0.870284315000000, 0.798916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.328881340000000, 0.130241050000000, 0.213113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.328881340000000, 0.630241050000000, 0.213113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.328881340000000, 0.130241050000000, 0.713113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.328881340000000, 0.630241050000000, 0.713113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.328833160000000, 0.379715685000000, 0.201083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.328833160000000, 0.879715685000000, 0.201083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.328833160000000, 0.379715685000000, 0.701083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.328833160000000, 0.879715685000000, 0.701083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.000000000000000, 0.135725955000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.000000000000000, 0.635725955000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.000000000000000, 0.135725955000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.000000000000000, 0.635725955000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.171118660000000, 0.380241050000000, 0.036886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.171118660000000, 0.880241050000000, 0.036886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.171118660000000, 0.380241050000000, 0.536886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.171118660000000, 0.880241050000000, 0.536886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.171166840000000, 0.129715685000000, 0.048916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.171166840000000, 0.629715685000000, 0.048916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.171166840000000, 0.129715685000000, 0.548916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.171166840000000, 0.629715685000000, 0.548916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.328881340000000, 0.369758950000000, 0.463113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.328881340000000, 0.869758950000000, 0.463113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.328881340000000, 0.369758950000000, 0.963113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.328881340000000, 0.869758950000000, 0.963113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 33 coordinates: [ 0.500000000000000, 0.114274045000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 34 coordinates: [ 0.500000000000000, 0.614274045000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 35 coordinates: [ 0.500000000000000, 0.114274045000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 36 coordinates: [ 0.500000000000000, 0.614274045000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 37 coordinates: [ 0.171118660000000, 0.119758950000000, 0.286886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 38 coordinates: [ 0.171118660000000, 0.619758950000000, 0.286886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 39 coordinates: [ 0.171118660000000, 0.119758950000000, 0.786886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 40 coordinates: [ 0.171118660000000, 0.619758950000000, 0.786886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 41 coordinates: [ 0.828833160000000, 0.370284315000000, 0.451083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 42 coordinates: [ 0.828833160000000, 0.870284315000000, 0.451083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 43 coordinates: [ 0.828833160000000, 0.370284315000000, 0.951083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 44 coordinates: [ 0.828833160000000, 0.870284315000000, 0.951083770000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 45 coordinates: [ 0.671166840000000, 0.120284315000000, 0.298916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 46 coordinates: [ 0.671166840000000, 0.620284315000000, 0.298916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 47 coordinates: [ 0.671166840000000, 0.120284315000000, 0.798916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 48 coordinates: [ 0.671166840000000, 0.620284315000000, 0.798916230000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 49 coordinates: [ 0.828881340000000, 0.380241050000000, 0.213113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 50 coordinates: [ 0.828881340000000, 0.880241050000000, 0.213113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 51 coordinates: [ 0.828881340000000, 0.380241050000000, 0.713113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 52 coordinates: [ 0.828881340000000, 0.880241050000000, 0.713113365000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 53 coordinates: [ 0.828833160000000, 0.129715685000000, 0.201083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 54 coordinates: [ 0.828833160000000, 0.629715685000000, 0.201083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 55 coordinates: [ 0.828833160000000, 0.129715685000000, 0.701083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 56 coordinates: [ 0.828833160000000, 0.629715685000000, 0.701083770000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 57 coordinates: [ 0.500000000000000, 0.385725955000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 58 coordinates: [ 0.500000000000000, 0.885725955000000, 0.125000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 59 coordinates: [ 0.500000000000000, 0.385725955000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 60 coordinates: [ 0.500000000000000, 0.885725955000000, 0.625000000000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 61 coordinates: [ 0.671118660000000, 0.130241050000000, 0.036886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 62 coordinates: [ 0.671118660000000, 0.630241050000000, 0.036886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 63 coordinates: [ 0.671118660000000, 0.130241050000000, 0.536886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 64 coordinates: [ 0.671118660000000, 0.630241050000000, 0.536886635000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 65 coordinates: [ 0.671166840000000, 0.379715685000000, 0.048916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 66 coordinates: [ 0.671166840000000, 0.879715685000000, 0.048916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 67 coordinates: [ 0.671166840000000, 0.379715685000000, 0.548916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 68 coordinates: [ 0.671166840000000, 0.879715685000000, 0.548916230000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 69 coordinates: [ 0.828881340000000, 0.119758950000000, 0.463113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 70 coordinates: [ 0.828881340000000, 0.619758950000000, 0.463113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 71 coordinates: [ 0.828881340000000, 0.119758950000000, 0.963113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 72 coordinates: [ 0.828881340000000, 0.619758950000000, 0.963113365000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 73 coordinates: [ 0.000000000000000, 0.364274045000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 74 coordinates: [ 0.000000000000000, 0.864274045000000, 0.375000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 75 coordinates: [ 0.000000000000000, 0.364274045000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 76 coordinates: [ 0.000000000000000, 0.864274045000000, 0.875000000000000 ] mass: 6.941000 reduced_to: 33 - symbol: Li # 77 coordinates: [ 0.671118660000000, 0.369758950000000, 0.286886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 78 coordinates: [ 0.671118660000000, 0.869758950000000, 0.286886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 79 coordinates: [ 0.671118660000000, 0.369758950000000, 0.786886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Li # 80 coordinates: [ 0.671118660000000, 0.869758950000000, 0.786886635000000 ] mass: 6.941000 reduced_to: 37 - symbol: Ti # 81 coordinates: [ 0.500000000000000, 0.366467125000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 82 coordinates: [ 0.500000000000000, 0.866467125000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 83 coordinates: [ 0.500000000000000, 0.366467125000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 84 coordinates: [ 0.500000000000000, 0.866467125000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.500000000000000, 0.133532875000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.500000000000000, 0.633532875000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.500000000000000, 0.133532875000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.500000000000000, 0.633532875000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.000000000000000, 0.116467125000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 90 coordinates: [ 0.000000000000000, 0.616467125000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.116467125000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 92 coordinates: [ 0.000000000000000, 0.616467125000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 93 coordinates: [ 0.000000000000000, 0.383532875000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 94 coordinates: [ 0.000000000000000, 0.883532875000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 95 coordinates: [ 0.000000000000000, 0.383532875000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 96 coordinates: [ 0.000000000000000, 0.883532875000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: P # 97 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 98 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 99 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 100 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 101 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 102 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 103 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 104 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 105 coordinates: [ 0.345467480000000, 0.016926070000000, 0.086659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 106 coordinates: [ 0.345467480000000, 0.516926070000000, 0.086659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 107 coordinates: [ 0.345467480000000, 0.016926070000000, 0.586659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 108 coordinates: [ 0.345467480000000, 0.516926070000000, 0.586659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 109 coordinates: [ 0.154532520000000, 0.233073930000000, 0.413340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 110 coordinates: [ 0.154532520000000, 0.733073930000000, 0.413340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 111 coordinates: [ 0.154532520000000, 0.233073930000000, 0.913340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 112 coordinates: [ 0.154532520000000, 0.733073930000000, 0.913340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 113 coordinates: [ 0.345467480000000, 0.483073930000000, 0.336659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 114 coordinates: [ 0.345467480000000, 0.983073930000000, 0.336659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 115 coordinates: [ 0.345467480000000, 0.483073930000000, 0.836659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 116 coordinates: [ 0.345467480000000, 0.983073930000000, 0.836659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 117 coordinates: [ 0.154532520000000, 0.266926070000000, 0.163340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 118 coordinates: [ 0.154532520000000, 0.766926070000000, 0.163340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 119 coordinates: [ 0.154532520000000, 0.266926070000000, 0.663340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 120 coordinates: [ 0.154532520000000, 0.766926070000000, 0.663340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 122 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 123 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 124 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 97 - symbol: P # 125 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 126 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 128 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 101 - symbol: P # 129 coordinates: [ 0.845467480000000, 0.266926070000000, 0.086659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 130 coordinates: [ 0.845467480000000, 0.766926070000000, 0.086659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 131 coordinates: [ 0.845467480000000, 0.266926070000000, 0.586659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 132 coordinates: [ 0.845467480000000, 0.766926070000000, 0.586659440000000 ] mass: 30.973762 reduced_to: 105 - symbol: P # 133 coordinates: [ 0.654532520000000, 0.483073930000000, 0.413340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 134 coordinates: [ 0.654532520000000, 0.983073930000000, 0.413340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 135 coordinates: [ 0.654532520000000, 0.483073930000000, 0.913340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 136 coordinates: [ 0.654532520000000, 0.983073930000000, 0.913340560000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 137 coordinates: [ 0.845467480000000, 0.233073930000000, 0.336659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 138 coordinates: [ 0.845467480000000, 0.733073930000000, 0.336659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 139 coordinates: [ 0.845467480000000, 0.233073930000000, 0.836659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 140 coordinates: [ 0.845467480000000, 0.733073930000000, 0.836659440000000 ] mass: 30.973762 reduced_to: 113 - symbol: P # 141 coordinates: [ 0.654532520000000, 0.016926070000000, 0.163340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 142 coordinates: [ 0.654532520000000, 0.516926070000000, 0.163340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 143 coordinates: [ 0.654532520000000, 0.016926070000000, 0.663340560000000 ] mass: 30.973762 reduced_to: 117 - symbol: P # 144 coordinates: [ 0.654532520000000, 0.516926070000000, 0.663340560000000 ] mass: 30.973762 reduced_to: 117displacements:- atom: 1 displacement: [ 0.0099999999871464, 0.0000000000000000, -0.0000005070228627 ] forces: - [ -0.0267151600000000, 0.0001612800000000, 0.0014086800000000 ] - [ 0.0010427900000000, -0.0024767200000000, 0.0025321900000000 ] - [ 0.0010656100000000, -0.0025042200000000, 0.0024817300000000 ] - [ 0.0010854700000000, -0.0025038300000000, 0.0024880800000000 ] - [ -0.0014420800000000, -0.0028943000000000, -0.0021391200000000 ] - [ -0.0014424000000000, -0.0024852100000000, -0.0025204100000000 ] - [ -0.0011495400000000, -0.0025547300000000, -0.0025423900000000 ] - [ -0.0011497900000000, -0.0025498600000000, -0.0025349500000000 ] - [ 0.0022032500000000, -0.0018562500000000, -0.0015508400000000 ] - [ 0.0021901100000000, -0.0019872900000000, -0.0014358300000000 ] - [ 0.0023001300000000, -0.0018852300000000, -0.0015370200000000 ] - [ 0.0022204700000000, -0.0019641700000000, -0.0014058500000000 ] - [ 0.0010285600000000, 0.0024822900000000, 0.0024662800000000 ] - [ 0.0011522400000000, 0.0026372900000000, 0.0023999900000000 ] - [ 0.0010278800000000, 0.0024859100000000, 0.0024702500000000 ] - [ 0.0011511200000000, 0.0023258100000000, 0.0025137300000000 ] - [ -0.0000097700000000, -0.0083126300000000, 0.0000757600000000 ] - [ -0.0000180200000000, -0.0082784800000000, 0.0000162200000000 ] - [ 0.0000581800000000, -0.0083422000000000, -0.0000598200000000 ] - [ -0.0000058400000000, -0.0082581300000000, -0.0000128200000000 ] - [ -0.0023159400000000, -0.0020353300000000, 0.0013852200000000 ] - [ -0.0023071700000000, -0.0020233100000000, 0.0013633700000000 ] - [ -0.0022418000000000, -0.0023458600000000, 0.0009596600000000 ] - [ -0.0023429300000000, -0.0019106600000000, 0.0013357900000000 ] - [ -0.0011729400000000, 0.0025706700000000, -0.0025205600000000 ] - [ -0.0011656000000000, 0.0025525800000000, -0.0025234600000000 ] - [ 0.0012380400000000, 0.0025032300000000, -0.0045079700000000 ] - [ -0.0011734500000000, 0.0025450400000000, -0.0025138200000000 ] - [ 0.0012572400000000, 0.0016738700000000, -0.0014586300000000 ] - [ 0.0015334600000000, 0.0021518300000000, -0.0013345600000000 ] - [ 0.0022164300000000, 0.0019750600000000, -0.0014221900000000 ] - [ 0.0022232900000000, 0.0019664800000000, -0.0014212400000000 ] - [ 0.0041973200000000, 0.0080782600000000, -0.0022788800000000 ] - [ -0.0000076300000000, 0.0082616900000000, 0.0000380700000000 ] - [ 0.0000174400000000, 0.0082010100000000, -0.0000205700000000 ] - [ 0.0000017700000000, 0.0082485200000000, -0.0000102700000000 ] - [ -0.0021261900000000, 0.0020111100000000, 0.0040253600000000 ] - [ -0.0023803300000000, 0.0020325600000000, 0.0013633600000000 ] - [ -0.0023092600000000, 0.0020323900000000, 0.0013581400000000 ] - [ -0.0022916800000000, 0.0020344300000000, 0.0013554500000000 ] - [ 0.0013105800000000, -0.0026687100000000, 0.0023631900000000 ] - [ 0.0013112600000000, -0.0025360700000000, 0.0026335400000000 ] - [ 0.0011414300000000, -0.0025531700000000, 0.0025351900000000 ] - [ 0.0011421000000000, -0.0025524400000000, 0.0025297600000000 ] - [ -0.0008422400000000, -0.0023754400000000, -0.0024982500000000 ] - [ -0.0010086400000000, -0.0024647000000000, -0.0024839200000000 ] - [ -0.0010669300000000, -0.0025034000000000, -0.0024929600000000 ] - [ -0.0010959100000000, -0.0025092800000000, -0.0024816900000000 ] - [ 0.0023067000000000, -0.0021105900000000, -0.0012174200000000 ] - [ 0.0024040300000000, -0.0019843200000000, -0.0013946700000000 ] - [ 0.0023173100000000, -0.0020220000000000, -0.0013705900000000 ] - [ 0.0022961300000000, -0.0020313900000000, -0.0013952600000000 ] - [ 0.0011534300000000, 0.0025786600000000, 0.0026291200000000 ] - [ 0.0011865000000000, 0.0025595700000000, 0.0025104700000000 ] - [ 0.0011536700000000, 0.0025381100000000, 0.0025251000000000 ] - [ 0.0011865400000000, 0.0025701100000000, 0.0025000700000000 ] - [ 0.0000059900000000, -0.0082000300000000, -0.0000304500000000 ] - [ 0.0000416900000000, -0.0082164200000000, -0.0000229400000000 ] - [ -0.0001881800000000, -0.0080428200000000, 0.0002563700000000 ] - [ 0.0000071000000000, -0.0081049100000000, 0.0000742500000000 ] - [ -0.0022004000000000, -0.0019786800000000, 0.0014130900000000 ] - [ -0.0022083700000000, -0.0019526500000000, 0.0014077300000000 ] - [ -0.0019215100000000, -0.0021108900000000, 0.0015531700000000 ] - [ -0.0022145600000000, -0.0018980800000000, 0.0014261400000000 ] - [ -0.0010358200000000, 0.0024843700000000, -0.0024912600000000 ] - [ -0.0010567100000000, 0.0024957500000000, -0.0024887300000000 ] - [ -0.0008601900000000, 0.0024187700000000, -0.0024395700000000 ] - [ -0.0010830400000000, 0.0024194600000000, -0.0024228300000000 ] - [ 0.0024506300000000, 0.0020700000000000, -0.0014518700000000 ] - [ 0.0023754000000000, 0.0020829300000000, -0.0013407600000000 ] - [ 0.0022908100000000, 0.0020245900000000, -0.0013629500000000 ] - [ 0.0022999100000000, 0.0020380800000000, -0.0013632500000000 ] - [ -0.0000009300000000, 0.0080925500000000, -0.0000710700000000 ] - [ -0.0000139800000000, 0.0083748300000000, 0.0000134600000000 ] - [ 0.0000053000000000, 0.0082741700000000, 0.0000016900000000 ] - [ -0.0000009200000000, 0.0082855200000000, -0.0000078100000000 ] - [ -0.0020058400000000, 0.0018316400000000, 0.0014729800000000 ] - [ -0.0021782800000000, 0.0019863700000000, 0.0013536800000000 ] - [ -0.0022036300000000, 0.0019671700000000, 0.0014278300000000 ] - [ -0.0022339800000000, 0.0019582800000000, 0.0013916300000000 ] - [ 0.0003277100000000, 0.0077325800000000, -0.0017756100000000 ] - [ 0.0013337000000000, 0.0063139000000000, 0.0004183200000000 ] - [ -0.0000628800000000, 0.0070406800000000, 0.0001460200000000 ] - [ 0.0000695300000000, 0.0068756800000000, -0.0000697300000000 ] - [ 0.0001743300000000, -0.0070970800000000, -0.0002089300000000 ] - [ 0.0001476000000000, -0.0070948200000000, -0.0002661800000000 ] - [ -0.0004857100000000, -0.0082781000000000, 0.0057173900000000 ] - [ -0.0001692500000000, -0.0068039300000000, -0.0000253800000000 ] - [ 0.0025250700000000, 0.0090234600000000, 0.0006615900000000 ] - [ 0.0000088000000000, 0.0066468800000000, -0.0000225800000000 ] - [ 0.0000188900000000, 0.0067544500000000, -0.0000367000000000 ] - [ 0.0000058900000000, 0.0067570100000000, -0.0000024800000000 ] - [ 0.0000249800000000, -0.0068183100000000, 0.0001159400000000 ] - [ -0.0002310600000000, -0.0064072500000000, 0.0003800400000000 ] - [ 0.0002142300000000, -0.0067501500000000, -0.0000069700000000 ] - [ 0.0001826600000000, -0.0064464900000000, -0.0004746400000000 ] - [ -0.0000401400000000, -0.0000472600000000, 0.0000661200000000 ] - [ -0.0000510000000000, -0.0000285000000000, 0.0000898800000000 ] - [ 0.0061664900000000, 0.0031999200000000, 0.0017401400000000 ] - [ 0.0000710600000000, -0.0000137400000000, -0.0001939200000000 ] - [ -0.0002871800000000, 0.0002671500000000, 0.0006403600000000 ] - [ -0.0001846200000000, 0.0002660000000000, 0.0004508100000000 ] - [ 0.0001434500000000, -0.0000807000000000, -0.0002932100000000 ] - [ 0.0000190100000000, -0.0000926800000000, 0.0000089500000000 ] - [ 0.0003907000000000, -0.0004519300000000, 0.0008817600000000 ] - [ 0.0004750200000000, -0.0003784200000000, 0.0008628900000000 ] - [ 0.0038758000000000, 0.0026285500000000, -0.0022633000000000 ] - [ 0.0006759500000000, -0.0003866700000000, 0.0009128200000000 ] - [ 0.0079441700000000, -0.0067724800000000, 0.0013285400000000 ] - [ -0.0001872300000000, 0.0004009100000000, -0.0008413000000000 ] - [ -0.0003001400000000, 0.0004377400000000, -0.0007617800000000 ] - [ -0.0003159500000000, 0.0004396400000000, -0.0007577000000000 ] - [ 0.0009834300000000, 0.0002602700000000, 0.0008937900000000 ] - [ 0.0023646900000000, -0.0013508900000000, -0.0024200800000000 ] - [ 0.0004724400000000, 0.0003829700000000, 0.0008567500000000 ] - [ 0.0003688500000000, 0.0004291600000000, 0.0007586900000000 ] - [ -0.0001915300000000, -0.0003552700000000, -0.0009531200000000 ] - [ -0.0000137500000000, -0.0005559600000000, -0.0006145300000000 ] - [ -0.0005082100000000, -0.0003048400000000, -0.0005858700000000 ] - [ -0.0001888000000000, -0.0005040400000000, -0.0007178300000000 ] - [ 0.0000414400000000, 0.0000236300000000, -0.0000943800000000 ] - [ 0.0000330500000000, 0.0000562000000000, -0.0000734100000000 ] - [ -0.0003765300000000, -0.0006547000000000, 0.0008957900000000 ] - [ -0.0001287800000000, 0.0001425200000000, 0.0001469600000000 ] - [ 0.0002830800000000, -0.0006409600000000, -0.0008398700000000 ] - [ 0.0000020300000000, 0.0001876200000000, -0.0001647000000000 ] - [ -0.0000628100000000, 0.0000673400000000, 0.0001727600000000 ] - [ -0.0000447600000000, 0.0000424200000000, 0.0000738400000000 ] - [ 0.0003040100000000, -0.0004073400000000, 0.0006917200000000 ] - [ 0.0002378100000000, -0.0005049800000000, 0.0007153200000000 ] - [ 0.0000626000000000, -0.0004259100000000, 0.0007696100000000 ] - [ 0.0000857800000000, -0.0005916600000000, 0.0007233900000000 ] - [ -0.0009128100000000, 0.0001474100000000, -0.0008259900000000 ] - [ -0.0010174700000000, 0.0003509300000000, -0.0009007500000000 ] - [ -0.0004733700000000, 0.0003821600000000, -0.0008488100000000 ] - [ -0.0004263300000000, 0.0004242000000000, -0.0008232000000000 ] - [ -0.0006962700000000, 0.0009089300000000, 0.0005246600000000 ] - [ 0.0001835000000000, 0.0004243300000000, 0.0007672000000000 ] - [ 0.0003023300000000, 0.0004497100000000, 0.0007728400000000 ] - [ 0.0003088900000000, 0.0004180800000000, 0.0007723600000000 ] - [ -0.0006432900000000, -0.0003621700000000, -0.0008632700000000 ] - [ -0.0006056100000000, -0.0002957100000000, -0.0008443800000000 ] - [ -0.0002535500000000, -0.0002943500000000, -0.0009560000000000 ] - [ -0.0003796400000000, -0.0006829500000000, -0.0009069900000000 ]- atom: 1 displacement: [ -0.0099999999871464, 0.0000000000000000, 0.0000005070228627 ] forces: - [ 0.0290419900000000, -0.0057194300000000, 0.0036694600000000 ] - [ 0.0011792800000000, -0.0025759200000000, 0.0024766300000000 ] - [ 0.0011562500000000, -0.0025480900000000, 0.0025281600000000 ] - [ 0.0011380800000000, -0.0025491500000000, 0.0025251600000000 ] - [ -0.0007795200000000, -0.0021536400000000, -0.0028769200000000 ] - [ -0.0007800000000000, -0.0025633700000000, -0.0024918700000000 ] - [ -0.0010727500000000, -0.0024935200000000, -0.0024730200000000 ] - [ -0.0010729000000000, -0.0024988300000000, -0.0024799300000000 ] - [ 0.0023175600000000, -0.0021398100000000, -0.0012333600000000 ] - [ 0.0023320200000000, -0.0020099600000000, -0.0013483700000000 ] - [ 0.0022200000000000, -0.0021107900000000, -0.0012461700000000 ] - [ 0.0022955900000000, -0.0020331000000000, -0.0013759100000000 ] - [ 0.0011938500000000, 0.0025679900000000, 0.0025481200000000 ] - [ 0.0010735600000000, 0.0024099500000000, 0.0026121000000000 ] - [ 0.0011934800000000, 0.0025636500000000, 0.0025453000000000 ] - [ 0.0010721100000000, 0.0027213600000000, 0.0025011700000000 ] - [ 0.0000097400000000, -0.0082036200000000, -0.0000751100000000 ] - [ 0.0000178100000000, -0.0082384400000000, -0.0000153500000000 ] - [ -0.0000582100000000, -0.0081730700000000, 0.0000603500000000 ] - [ 0.0000058500000000, -0.0082571600000000, 0.0000131600000000 ] - [ -0.0022038200000000, -0.0019631000000000, 0.0013986700000000 ] - [ -0.0022120300000000, -0.0019752200000000, 0.0014203300000000 ] - [ -0.0022793200000000, -0.0016519100000000, 0.0018265900000000 ] - [ -0.0021774300000000, -0.0020893600000000, 0.0014500100000000 ] - [ -0.0010492600000000, 0.0024802000000000, -0.0024903900000000 ] - [ -0.0010567100000000, 0.0024989900000000, -0.0024903900000000 ] - [ -0.0035136900000000, 0.0025556500000000, -0.0004603400000000 ] - [ -0.0010486700000000, 0.0025059900000000, -0.0024973000000000 ] - [ 0.0032642900000000, 0.0023058000000000, -0.0013256100000000 ] - [ 0.0029894700000000, 0.0018607300000000, -0.0014494000000000 ] - [ 0.0023012900000000, 0.0020254400000000, -0.0013600100000000 ] - [ 0.0022951100000000, 0.0020330300000000, -0.0013609900000000 ] - [ -0.0041073900000000, 0.0084363800000000, 0.0022240400000000 ] - [ 0.0000085600000000, 0.0082555300000000, -0.0000387100000000 ] - [ -0.0000176300000000, 0.0083117200000000, 0.0000202200000000 ] - [ -0.0000013400000000, 0.0082684600000000, 0.0000096300000000 ] - [ -0.0023832800000000, 0.0019890400000000, -0.0012523200000000 ] - [ -0.0021383000000000, 0.0019626200000000, 0.0014212800000000 ] - [ -0.0022117600000000, 0.0019629300000000, 0.0014261800000000 ] - [ -0.0022268300000000, 0.0019607700000000, 0.0014285100000000 ] - [ 0.0009107200000000, -0.0023821200000000, 0.0026476400000000 ] - [ 0.0009116600000000, -0.0025161700000000, 0.0023790500000000 ] - [ 0.0010801300000000, -0.0024983500000000, 0.0024762600000000 ] - [ 0.0010806700000000, -0.0024985400000000, 0.0024820900000000 ] - [ -0.0013792800000000, -0.0026734900000000, -0.0025147000000000 ] - [ -0.0012149000000000, -0.0025845600000000, -0.0025276300000000 ] - [ -0.0011561700000000, -0.0025448800000000, -0.0025191700000000 ] - [ -0.0011259700000000, -0.0025405300000000, -0.0025279000000000 ] - [ 0.0022160100000000, -0.0018857400000000, -0.0015678500000000 ] - [ 0.0021161200000000, -0.0020113700000000, -0.0013896400000000 ] - [ 0.0022026100000000, -0.0019739300000000, -0.0014145400000000 ] - [ 0.0022237400000000, -0.0019640700000000, -0.0013892500000000 ] - [ 0.0010677600000000, 0.0024694500000000, 0.0023852400000000 ] - [ 0.0010354200000000, 0.0024882000000000, 0.0025022100000000 ] - [ 0.0010689200000000, 0.0025103400000000, 0.0024872200000000 ] - [ 0.0010346100000000, 0.0024775300000000, 0.0025121600000000 ] - [ -0.0000059300000000, -0.0083150100000000, 0.0000305700000000 ] - [ -0.0000419500000000, -0.0083007100000000, 0.0000239000000000 ] - [ 0.0001897700000000, -0.0084745600000000, -0.0002550600000000 ] - [ -0.0000089700000000, -0.0084102400000000, -0.0000744900000000 ] - [ -0.0023158600000000, -0.0020210400000000, 0.0013688800000000 ] - [ -0.0023112000000000, -0.0020480900000000, 0.0013746000000000 ] - [ -0.0025975900000000, -0.0018865900000000, 0.0012309000000000 ] - [ -0.0023047800000000, -0.0021028700000000, 0.0013570700000000 ] - [ -0.0011865800000000, 0.0025686700000000, -0.0025189000000000 ] - [ -0.0011666900000000, 0.0025567400000000, -0.0025224700000000 ] - [ -0.0013634100000000, 0.0026318000000000, -0.0025746600000000 ] - [ -0.0011401700000000, 0.0026322400000000, -0.0025894100000000 ] - [ 0.0020686600000000, 0.0019297400000000, -0.0013325300000000 ] - [ 0.0021454100000000, 0.0019147600000000, -0.0014444500000000 ] - [ 0.0022287200000000, 0.0019739600000000, -0.0014196000000000 ] - [ 0.0022175800000000, 0.0019594400000000, -0.0014199300000000 ] - [ -0.0000042100000000, 0.0084200200000000, 0.0000705900000000 ] - [ 0.0000140700000000, 0.0081410700000000, -0.0000141000000000 ] - [ -0.0000054900000000, 0.0082420800000000, -0.0000024800000000 ] - [ 0.0000006900000000, 0.0082288500000000, 0.0000074500000000 ] - [ -0.0025131500000000, 0.0021654500000000, 0.0013123500000000 ] - [ -0.0023429300000000, 0.0020099000000000, 0.0014293600000000 ] - [ -0.0023141200000000, 0.0020301700000000, 0.0013547000000000 ] - [ -0.0022863700000000, 0.0020380100000000, 0.0013918200000000 ] - [ -0.0003244500000000, 0.0059641100000000, 0.0017799000000000 ] - [ -0.0013439600000000, 0.0073949600000000, -0.0004198200000000 ] - [ 0.0000627900000000, 0.0066641700000000, -0.0001467300000000 ] - [ -0.0000702500000000, 0.0068275700000000, 0.0000697500000000 ] - [ -0.0001739300000000, -0.0066085300000000, 0.0002086700000000 ] - [ -0.0001495100000000, -0.0066030600000000, 0.0002698500000000 ] - [ 0.0004695700000000, -0.0054078100000000, -0.0056810200000000 ] - [ 0.0001720400000000, -0.0069005400000000, 0.0000251100000000 ] - [ -0.0025246500000000, 0.0046915800000000, -0.0006578400000000 ] - [ -0.0000107100000000, 0.0070577900000000, 0.0000239200000000 ] - [ -0.0000179100000000, 0.0069484900000000, 0.0000366200000000 ] - [ -0.0000052500000000, 0.0069445100000000, 0.0000010500000000 ] - [ -0.0000258400000000, -0.0068826800000000, -0.0001154600000000 ] - [ 0.0002304300000000, -0.0072943300000000, -0.0003790300000000 ] - [ -0.0002158900000000, -0.0069559200000000, 0.0000056400000000 ] - [ -0.0001840700000000, -0.0072581300000000, 0.0004756800000000 ] - [ 0.0000390900000000, 0.0000462000000000, -0.0000654300000000 ] - [ 0.0000517100000000, 0.0000290300000000, -0.0000898200000000 ] - [ -0.0059454100000000, -0.0030107300000000, -0.0016486100000000 ] - [ -0.0000705400000000, 0.0000133700000000, 0.0001929700000000 ] - [ 0.0002869900000000, -0.0002679700000000, -0.0006367000000000 ] - [ 0.0001862700000000, -0.0002681900000000, -0.0004535400000000 ] - [ -0.0001425300000000, 0.0000804500000000, 0.0002903700000000 ] - [ -0.0000203600000000, 0.0000932500000000, -0.0000070100000000 ] - [ 0.0003567000000000, -0.0003964900000000, 0.0007157900000000 ] - [ 0.0002733500000000, -0.0004676500000000, 0.0007361000000000 ] - [ -0.0031007300000000, -0.0034478600000000, 0.0038084800000000 ] - [ 0.0000697900000000, -0.0004625900000000, 0.0006843500000000 ] - [ -0.0090661100000000, 0.0078907600000000, -0.0030508300000000 ] - [ -0.0005663800000000, 0.0004421300000000, -0.0007604100000000 ] - [ -0.0004520900000000, 0.0004057300000000, -0.0008383500000000 ] - [ -0.0004376000000000, 0.0004032000000000, -0.0008422600000000 ] - [ -0.0002404600000000, 0.0005893300000000, 0.0007044000000000 ] - [ -0.0016290500000000, 0.0021889800000000, 0.0040097300000000 ] - [ 0.0002747000000000, 0.0004654700000000, 0.0007406500000000 ] - [ 0.0003804500000000, 0.0004157700000000, 0.0008418600000000 ] - [ -0.0005619900000000, -0.0004889500000000, -0.0006457400000000 ] - [ -0.0007398800000000, -0.0002861500000000, -0.0009848200000000 ] - [ -0.0002454300000000, -0.0005369600000000, -0.0010164000000000 ] - [ -0.0005660800000000, -0.0003386000000000, -0.0008824500000000 ] - [ -0.0000422400000000, -0.0000256000000000, 0.0000953500000000 ] - [ -0.0000340100000000, -0.0000559900000000, 0.0000724800000000 ] - [ 0.0003771100000000, 0.0006546200000000, -0.0008957700000000 ] - [ 0.0001307200000000, -0.0001418900000000, -0.0001472800000000 ] - [ -0.0002807500000000, 0.0006395500000000, 0.0008396700000000 ] - [ -0.0000011200000000, -0.0001873300000000, 0.0001660300000000 ] - [ 0.0000630800000000, -0.0000683800000000, -0.0001741200000000 ] - [ 0.0000445600000000, -0.0000425800000000, -0.0000729400000000 ] - [ 0.0004496100000000, -0.0004367200000000, 0.0009076800000000 ] - [ 0.0005167600000000, -0.0003376900000000, 0.0008856400000000 ] - [ 0.0006939300000000, -0.0004167300000000, 0.0008332200000000 ] - [ 0.0006702500000000, -0.0002497200000000, 0.0008778800000000 ] - [ 0.0001706000000000, 0.0007065900000000, -0.0007726500000000 ] - [ 0.0002676500000000, 0.0004987700000000, -0.0006988900000000 ] - [ -0.0002723500000000, 0.0004662500000000, -0.0007494800000000 ] - [ -0.0003220100000000, 0.0004212900000000, -0.0007750700000000 ] - [ 0.0014458500000000, -0.0000685400000000, 0.0010737800000000 ] - [ 0.0005711900000000, 0.0004184600000000, 0.0008334300000000 ] - [ 0.0004492400000000, 0.0003953400000000, 0.0008277200000000 ] - [ 0.0004444600000000, 0.0004242700000000, 0.0008296100000000 ] - [ -0.0001044100000000, -0.0004858300000000, -0.0007351700000000 ] - [ -0.0001421800000000, -0.0005498000000000, -0.0007540900000000 ] - [ -0.0004919800000000, -0.0005540100000000, -0.0006437500000000 ] - [ -0.0003693800000000, -0.0001623600000000, -0.0006908100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0040410800000000, -0.0304525400000000, 0.0036255100000000 ] - [ 0.0011607200000000, -0.0024168900000000, 0.0026383900000000 ] - [ 0.0011329200000000, -0.0025367500000000, 0.0025155100000000 ] - [ 0.0011344900000000, -0.0025455700000000, 0.0025140600000000 ] - [ -0.0011510800000000, -0.0023133600000000, -0.0027695500000000 ] - [ -0.0007414200000000, -0.0023134700000000, -0.0023534900000000 ] - [ -0.0010852300000000, -0.0025091500000000, -0.0024845500000000 ] - [ -0.0010811200000000, -0.0025088500000000, -0.0024937000000000 ] - [ 0.0022700500000000, -0.0023442800000000, -0.0011790000000000 ] - [ 0.0023586900000000, -0.0018666100000000, -0.0014989500000000 ] - [ 0.0024741300000000, -0.0020360400000000, -0.0014467100000000 ] - [ 0.0022673700000000, -0.0020296600000000, -0.0013552200000000 ] - [ 0.0011502200000000, 0.0025127100000000, 0.0024265800000000 ] - [ 0.0013103200000000, 0.0026294200000000, 0.0026056300000000 ] - [ 0.0011531000000000, 0.0025118100000000, 0.0025667100000000 ] - [ 0.0009988200000000, 0.0026315000000000, 0.0025526000000000 ] - [ -0.0000126200000000, -0.0082191400000000, -0.0000586400000000 ] - [ 0.0000143900000000, -0.0082460800000000, 0.0000013600000000 ] - [ -0.0000299100000000, -0.0082357600000000, 0.0000463500000000 ] - [ 0.0000052800000000, -0.0082505300000000, 0.0000052300000000 ] - [ -0.0022223100000000, -0.0019710500000000, 0.0013912700000000 ] - [ -0.0022283600000000, -0.0019891700000000, 0.0014175400000000 ] - [ -0.0023587400000000, -0.0017273000000000, 0.0015946700000000 ] - [ -0.0020280700000000, -0.0019036400000000, 0.0014249100000000 ] - [ -0.0010661300000000, 0.0024950000000000, -0.0025044500000000 ] - [ -0.0010840600000000, 0.0025107600000000, -0.0024914900000000 ] - [ -0.0011317400000000, 0.0019939200000000, -0.0022513700000000 ] - [ -0.0010922400000000, 0.0025302700000000, -0.0025225100000000 ] - [ 0.0022537300000000, 0.0068163800000000, -0.0009730700000000 ] - [ 0.0024082300000000, 0.0062507500000000, -0.0018180300000000 ] - [ 0.0022772700000000, 0.0020202500000000, -0.0013798200000000 ] - [ 0.0022885100000000, 0.0020269700000000, -0.0013738100000000 ] - [ -0.0000531700000000, 0.0073217900000000, -0.0000068500000000 ] - [ 0.0000604000000000, 0.0084081000000000, 0.0000504600000000 ] - [ -0.0000241600000000, 0.0082721100000000, -0.0000304700000000 ] - [ 0.0000014500000000, 0.0082575600000000, 0.0000192700000000 ] - [ -0.0020819100000000, 0.0010038800000000, 0.0014638400000000 ] - [ -0.0023214400000000, 0.0020701300000000, 0.0013710700000000 ] - [ -0.0022131500000000, 0.0019738700000000, 0.0014088100000000 ] - [ -0.0022312700000000, 0.0019788100000000, 0.0014054600000000 ] - [ 0.0011007100000000, -0.0024803600000000, 0.0025909500000000 ] - [ 0.0009679200000000, -0.0024802600000000, 0.0024139900000000 ] - [ 0.0010839500000000, -0.0025004000000000, 0.0024791500000000 ] - [ 0.0010843000000000, -0.0025000800000000, 0.0024949900000000 ] - [ -0.0012593500000000, -0.0026763600000000, -0.0024490200000000 ] - [ -0.0011710500000000, -0.0024710200000000, -0.0026490100000000 ] - [ -0.0011316900000000, -0.0025229500000000, -0.0025338000000000 ] - [ -0.0011271400000000, -0.0025712200000000, -0.0025000500000000 ] - [ 0.0022463000000000, -0.0018999800000000, -0.0015054600000000 ] - [ 0.0021533200000000, -0.0020063800000000, -0.0013755900000000 ] - [ 0.0022275500000000, -0.0019637700000000, -0.0013669700000000 ] - [ 0.0022277600000000, -0.0019837900000000, -0.0013897100000000 ] - [ 0.0010970300000000, 0.0025051600000000, 0.0023974200000000 ] - [ 0.0010639000000000, 0.0024874000000000, 0.0025086200000000 ] - [ 0.0010566000000000, 0.0025054900000000, 0.0025556000000000 ] - [ 0.0010754200000000, 0.0024873600000000, 0.0025020400000000 ] - [ 0.0000185000000000, -0.0082278600000000, -0.0000314300000000 ] - [ -0.0000607700000000, -0.0083162000000000, 0.0000541100000000 ] - [ -0.0000358100000000, -0.0080384300000000, 0.0002210200000000 ] - [ -0.0000462600000000, -0.0081404200000000, -0.0002166000000000 ] - [ -0.0022808100000000, -0.0020166400000000, 0.0013770700000000 ] - [ -0.0023008400000000, -0.0020523900000000, 0.0013666100000000 ] - [ -0.0020650000000000, -0.0023792100000000, 0.0013011500000000 ] - [ -0.0024130900000000, -0.0019361800000000, 0.0014405200000000 ] - [ -0.0011530500000000, 0.0025772700000000, -0.0025174900000000 ] - [ -0.0011421300000000, 0.0025474700000000, -0.0025357400000000 ] - [ -0.0012190800000000, 0.0027607500000000, -0.0024796200000000 ] - [ -0.0012179400000000, 0.0025336700000000, -0.0025650000000000 ] - [ 0.0021315400000000, 0.0019070600000000, -0.0013818700000000 ] - [ 0.0022834700000000, 0.0020301200000000, -0.0013885600000000 ] - [ 0.0022337400000000, 0.0019817000000000, -0.0014103300000000 ] - [ 0.0022208200000000, 0.0019596000000000, -0.0014158600000000 ] - [ 0.0000559000000000, 0.0085237300000000, 0.0000071700000000 ] - [ 0.0000380900000000, 0.0081727500000000, 0.0000062500000000 ] - [ -0.0000045200000000, 0.0082438100000000, 0.0000031900000000 ] - [ 0.0000018200000000, 0.0082422500000000, 0.0000018800000000 ] - [ -0.0023696900000000, 0.0020944800000000, 0.0013010900000000 ] - [ -0.0023356100000000, 0.0020141700000000, 0.0014137100000000 ] - [ -0.0023305700000000, 0.0020337900000000, 0.0014169000000000 ] - [ -0.0022705200000000, 0.0020216400000000, 0.0013804100000000 ] - [ 0.0000859600000000, 0.0072014400000000, -0.0008604400000000 ] - [ -0.0020457500000000, 0.0085151300000000, -0.0012185200000000 ] - [ 0.0000348600000000, 0.0066896100000000, -0.0001655900000000 ] - [ -0.0001194300000000, 0.0068964000000000, 0.0000327400000000 ] - [ -0.0000804500000000, -0.0069272400000000, -0.0002146300000000 ] - [ -0.0001917300000000, -0.0065011500000000, 0.0003833800000000 ] - [ -0.0016758300000000, -0.0098745500000000, 0.0013994500000000 ] - [ 0.0001647600000000, -0.0064164000000000, -0.0004682200000000 ] - [ -0.0016489600000000, 0.0054767800000000, -0.0005274100000000 ] - [ 0.0001109500000000, 0.0070024900000000, 0.0000091000000000 ] - [ -0.0000190700000000, 0.0069344600000000, 0.0000228500000000 ] - [ 0.0000162200000000, 0.0069096300000000, 0.0000226400000000 ] - [ -0.0000530100000000, -0.0068016400000000, -0.0000407600000000 ] - [ 0.0000994500000000, -0.0072263400000000, -0.0003084400000000 ] - [ 0.0000743500000000, -0.0067422600000000, 0.0000476300000000 ] - [ -0.0001541500000000, -0.0071853200000000, 0.0003197800000000 ] - [ -0.0000131400000000, -0.0000140500000000, 0.0000573100000000 ] - [ 0.0000609700000000, 0.0000257900000000, -0.0000833800000000 ] - [ 0.0036138800000000, 0.0048312400000000, 0.0008808100000000 ] - [ -0.0001339800000000, -0.0007285600000000, 0.0008381500000000 ] - [ -0.0000032400000000, 0.0003601100000000, 0.0002732700000000 ] - [ 0.0002498200000000, -0.0006026400000000, -0.0006316900000000 ] - [ 0.0000498500000000, 0.0003215500000000, 0.0001692400000000 ] - [ -0.0000330100000000, -0.0000125000000000, -0.0000571900000000 ] - [ 0.0005011900000000, -0.0002838600000000, 0.0006596300000000 ] - [ 0.0002209000000000, -0.0005417300000000, 0.0007940000000000 ] - [ 0.0034482600000000, 0.0064589500000000, -0.0060801800000000 ] - [ 0.0001771800000000, -0.0008363500000000, 0.0005882200000000 ] - [ -0.0046971800000000, 0.0061987300000000, -0.0019924400000000 ] - [ -0.0006496400000000, 0.0001538300000000, -0.0008892700000000 ] - [ -0.0004245700000000, 0.0004128700000000, -0.0008219000000000 ] - [ -0.0004353200000000, 0.0004082900000000, -0.0008262000000000 ] - [ 0.0004188900000000, 0.0000215300000000, 0.0010084300000000 ] - [ -0.0006244400000000, 0.0056589100000000, 0.0070621100000000 ] - [ 0.0003000900000000, 0.0004779200000000, 0.0007617100000000 ] - [ 0.0003397300000000, 0.0003298000000000, 0.0008894500000000 ] - [ -0.0004198100000000, -0.0004194500000000, -0.0007017900000000 ] - [ -0.0006133000000000, -0.0003780500000000, -0.0008973900000000 ] - [ -0.0004792000000000, -0.0003861800000000, -0.0009277900000000 ] - [ -0.0005031600000000, -0.0003773800000000, -0.0008464800000000 ] - [ -0.0000218300000000, -0.0000162300000000, 0.0000676500000000 ] - [ -0.0000161100000000, -0.0000351900000000, 0.0000365800000000 ] - [ 0.0002739300000000, 0.0005441900000000, -0.0007428000000000 ] - [ -0.0000555000000000, -0.0001236800000000, 0.0000372500000000 ] - [ -0.0003095500000000, 0.0005908200000000, 0.0007622300000000 ] - [ 0.0000146100000000, -0.0000979500000000, -0.0000030200000000 ] - [ 0.0000333600000000, -0.0000318600000000, -0.0001211100000000 ] - [ 0.0000174800000000, -0.0000553000000000, -0.0000871800000000 ] - [ 0.0004220100000000, -0.0004445700000000, 0.0008712700000000 ] - [ 0.0004991800000000, -0.0003313000000000, 0.0008683500000000 ] - [ 0.0002075400000000, -0.0004736000000000, 0.0006810900000000 ] - [ 0.0005718300000000, -0.0003361300000000, 0.0008409300000000 ] - [ -0.0005031100000000, 0.0001242800000000, -0.0008512600000000 ] - [ 0.0001903200000000, 0.0009976400000000, -0.0005165400000000 ] - [ -0.0002686300000000, 0.0004879400000000, -0.0007549800000000 ] - [ -0.0003127700000000, 0.0004471500000000, -0.0007551000000000 ] - [ 0.0009665700000000, 0.0001641800000000, 0.0010013500000000 ] - [ 0.0004320800000000, 0.0004274900000000, 0.0008279900000000 ] - [ 0.0004494400000000, 0.0004088500000000, 0.0008201900000000 ] - [ 0.0004075900000000, 0.0004253200000000, 0.0008011900000000 ] - [ -0.0002603100000000, -0.0003839800000000, -0.0007741500000000 ] - [ -0.0001574200000000, -0.0006146200000000, -0.0007043200000000 ] - [ -0.0003016900000000, -0.0003180900000000, -0.0007590000000000 ] - [ -0.0001847100000000, -0.0006511400000000, -0.0007820600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0018413400000000, 0.0254029100000000, 0.0014056900000000 ] - [ 0.0010609300000000, -0.0026345400000000, 0.0023725500000000 ] - [ 0.0010888900000000, -0.0025158400000000, 0.0024934600000000 ] - [ 0.0010884600000000, -0.0025071300000000, 0.0024961700000000 ] - [ -0.0010732500000000, -0.0027346700000000, -0.0022439800000000 ] - [ -0.0014814000000000, -0.0027352600000000, -0.0026593200000000 ] - [ -0.0011363800000000, -0.0025393800000000, -0.0025291500000000 ] - [ -0.0011411200000000, -0.0025393500000000, -0.0025201200000000 ] - [ 0.0022484000000000, -0.0016514500000000, -0.0016051800000000 ] - [ 0.0021604600000000, -0.0021301000000000, -0.0012848500000000 ] - [ 0.0020454000000000, -0.0019637700000000, -0.0013365100000000 ] - [ 0.0022496100000000, -0.0019676000000000, -0.0014272300000000 ] - [ 0.0010723200000000, 0.0025376800000000, 0.0025853000000000 ] - [ 0.0009144700000000, 0.0024157900000000, 0.0024073200000000 ] - [ 0.0010676700000000, 0.0025378100000000, 0.0024469600000000 ] - [ 0.0012248700000000, 0.0024174300000000, 0.0024628900000000 ] - [ 0.0000124100000000, -0.0082963900000000, 0.0000593800000000 ] - [ -0.0000146200000000, -0.0082705800000000, -0.0000005100000000 ] - [ 0.0000296900000000, -0.0082794100000000, -0.0000459200000000 ] - [ -0.0000052400000000, -0.0082651400000000, -0.0000049600000000 ] - [ -0.0022975000000000, -0.0020270900000000, 0.0013930400000000 ] - [ -0.0022906800000000, -0.0020092800000000, 0.0013659900000000 ] - [ -0.0021631100000000, -0.0022720400000000, 0.0011914500000000 ] - [ -0.0024953100000000, -0.0020964100000000, 0.0013616000000000 ] - [ -0.0011556400000000, 0.0025559700000000, -0.0025065500000000 ] - [ -0.0011374100000000, 0.0025414500000000, -0.0025197800000000 ] - [ -0.0010793500000000, 0.0030575100000000, -0.0027697000000000 ] - [ -0.0011303000000000, 0.0025217600000000, -0.0024895400000000 ] - [ 0.0022647900000000, -0.0027029900000000, -0.0018006800000000 ] - [ 0.0021143500000000, -0.0023613500000000, -0.0009573200000000 ] - [ 0.0022406000000000, 0.0019808800000000, -0.0014028100000000 ] - [ 0.0022292400000000, 0.0019729700000000, -0.0014079500000000 ] - [ 0.0000332000000000, 0.0091950300000000, 0.0000158600000000 ] - [ -0.0000586000000000, 0.0081091000000000, -0.0000511300000000 ] - [ 0.0000240400000000, 0.0082419200000000, 0.0000302700000000 ] - [ -0.0000008900000000, 0.0082597500000000, -0.0000202100000000 ] - [ -0.0024272100000000, 0.0029919800000000, 0.0013414300000000 ] - [ -0.0021958500000000, 0.0019261500000000, 0.0014121200000000 ] - [ -0.0023074100000000, 0.0020211800000000, 0.0013755100000000 ] - [ -0.0022881800000000, 0.0020170200000000, 0.0013791900000000 ] - [ 0.0011210700000000, -0.0025711800000000, 0.0024210200000000 ] - [ 0.0012546600000000, -0.0025713900000000, 0.0025991400000000 ] - [ 0.0011380200000000, -0.0025510100000000, 0.0025332500000000 ] - [ 0.0011386800000000, -0.0025508300000000, 0.0025177300000000 ] - [ -0.0009613300000000, -0.0023724700000000, -0.0025617000000000 ] - [ -0.0010509000000000, -0.0025790900000000, -0.0023617200000000 ] - [ -0.0010906400000000, -0.0025263000000000, -0.0024773800000000 ] - [ -0.0010947900000000, -0.0024779500000000, -0.0025091300000000 ] - [ 0.0022751200000000, -0.0020961000000000, -0.0012789200000000 ] - [ 0.0023649000000000, -0.0019888700000000, -0.0014076000000000 ] - [ 0.0022913800000000, -0.0020320600000000, -0.0014176200000000 ] - [ 0.0022908000000000, -0.0020122500000000, -0.0013936000000000 ] - [ 0.0011237900000000, 0.0025431500000000, 0.0026155400000000 ] - [ 0.0011565500000000, 0.0025607500000000, 0.0025029400000000 ] - [ 0.0011657300000000, 0.0025433000000000, 0.0024566600000000 ] - [ 0.0011459500000000, 0.0025609600000000, 0.0025100500000000 ] - [ -0.0000186800000000, -0.0082864400000000, 0.0000317500000000 ] - [ 0.0000603400000000, -0.0082009300000000, -0.0000533600000000 ] - [ 0.0000369400000000, -0.0084786200000000, -0.0002202000000000 ] - [ 0.0000462500000000, -0.0083748000000000, 0.0002179100000000 ] - [ -0.0022308000000000, -0.0019830200000000, 0.0014018300000000 ] - [ -0.0022177900000000, -0.0019480800000000, 0.0014153100000000 ] - [ -0.0024569800000000, -0.0016178100000000, 0.0014846100000000 ] - [ -0.0021031400000000, -0.0020648000000000, 0.0013414600000000 ] - [ -0.0010688400000000, 0.0024758300000000, -0.0024931700000000 ] - [ -0.0010809900000000, 0.0025046800000000, -0.0024759000000000 ] - [ -0.0010055400000000, 0.0022928700000000, -0.0025352800000000 ] - [ -0.0010044600000000, 0.0025192000000000, -0.0024472500000000 ] - [ 0.0023917300000000, 0.0020926100000000, -0.0014050100000000 ] - [ 0.0022353900000000, 0.0019685900000000, -0.0013952900000000 ] - [ 0.0022819100000000, 0.0020162400000000, -0.0013699000000000 ] - [ 0.0022955800000000, 0.0020388200000000, -0.0013664500000000 ] - [ -0.0000606100000000, 0.0079910400000000, -0.0000091400000000 ] - [ -0.0000380400000000, 0.0083440900000000, -0.0000067800000000 ] - [ 0.0000041000000000, 0.0082732800000000, -0.0000039300000000 ] - [ -0.0000018300000000, 0.0082732200000000, -0.0000022100000000 ] - [ -0.0021490300000000, 0.0019030800000000, 0.0014836200000000 ] - [ -0.0021829900000000, 0.0019826900000000, 0.0013685500000000 ] - [ -0.0021857700000000, 0.0019640400000000, 0.0013646100000000 ] - [ -0.0022482100000000, 0.0019750900000000, 0.0014025600000000 ] - [ -0.0000864000000000, 0.0064971300000000, 0.0008717000000000 ] - [ 0.0020367400000000, 0.0051874900000000, 0.0012218400000000 ] - [ -0.0000348300000000, 0.0070204100000000, 0.0001650900000000 ] - [ 0.0001189500000000, 0.0068054300000000, -0.0000331800000000 ] - [ 0.0000806800000000, -0.0067781700000000, 0.0002149900000000 ] - [ 0.0001911500000000, -0.0071944300000000, -0.0003797200000000 ] - [ 0.0016603300000000, -0.0038360400000000, -0.0014292200000000 ] - [ -0.0001628000000000, -0.0072896500000000, 0.0004721100000000 ] - [ 0.0016546500000000, 0.0082412800000000, 0.0005289700000000 ] - [ -0.0001138600000000, 0.0067048100000000, -0.0000083500000000 ] - [ 0.0000202900000000, 0.0067679200000000, -0.0000226400000000 ] - [ -0.0000151200000000, 0.0067929600000000, -0.0000240700000000 ] - [ 0.0000520200000000, -0.0069001200000000, 0.0000412600000000 ] - [ -0.0001005900000000, -0.0064751700000000, 0.0003101000000000 ] - [ -0.0000742000000000, -0.0069646500000000, -0.0000484500000000 ] - [ 0.0001529000000000, -0.0065190400000000, -0.0003199100000000 ] - [ 0.0000129000000000, 0.0000140600000000, -0.0000576700000000 ] - [ -0.0000607500000000, -0.0000252100000000, 0.0000841800000000 ] - [ -0.0034785100000000, -0.0047414800000000, -0.0008333500000000 ] - [ 0.0001324600000000, 0.0007298300000000, -0.0008427300000000 ] - [ 0.0000015400000000, -0.0003604100000000, -0.0002720900000000 ] - [ -0.0002466900000000, 0.0005996400000000, 0.0006288400000000 ] - [ -0.0000502500000000, -0.0003215900000000, -0.0001712100000000 ] - [ 0.0000323300000000, 0.0000113800000000, 0.0000580000000000 ] - [ 0.0002453500000000, -0.0005653200000000, 0.0009392900000000 ] - [ 0.0005269100000000, -0.0003042900000000, 0.0008049300000000 ] - [ -0.0027401100000000, -0.0073366100000000, 0.0078115700000000 ] - [ 0.0005687800000000, -0.0000132100000000, 0.0010066900000000 ] - [ 0.0038017800000000, -0.0053118000000000, 0.0003536200000000 ] - [ -0.0001006200000000, 0.0006920300000000, -0.0007105400000000 ] - [ -0.0003282700000000, 0.0004306600000000, -0.0007782300000000 ] - [ -0.0003180100000000, 0.0004348800000000, -0.0007735800000000 ] - [ 0.0003240600000000, 0.0008255000000000, 0.0005909100000000 ] - [ 0.0014622800000000, -0.0049467400000000, -0.0056597300000000 ] - [ 0.0004483100000000, 0.0003698800000000, 0.0008359500000000 ] - [ 0.0004093800000000, 0.0005159900000000, 0.0007109600000000 ] - [ -0.0003325200000000, -0.0004247700000000, -0.0008977000000000 ] - [ -0.0001397700000000, -0.0004641400000000, -0.0007020100000000 ] - [ -0.0002753600000000, -0.0004550600000000, -0.0006736000000000 ] - [ -0.0002501900000000, -0.0004654600000000, -0.0007540400000000 ] - [ 0.0000214100000000, 0.0000154100000000, -0.0000678200000000 ] - [ 0.0000148300000000, 0.0000352900000000, -0.0000372300000000 ] - [ -0.0002736000000000, -0.0005447200000000, 0.0007435800000000 ] - [ 0.0000570300000000, 0.0001245400000000, -0.0000369200000000 ] - [ 0.0003104400000000, -0.0005917900000000, -0.0007627700000000 ] - [ -0.0000134700000000, 0.0000988300000000, 0.0000029500000000 ] - [ -0.0000337700000000, 0.0000319000000000, 0.0001209400000000 ] - [ -0.0000179100000000, 0.0000555200000000, 0.0000883200000000 ] - [ 0.0003318700000000, -0.0003994800000000, 0.0007272900000000 ] - [ 0.0002550300000000, -0.0005115000000000, 0.0007321400000000 ] - [ 0.0005462000000000, -0.0003698000000000, 0.0009206400000000 ] - [ 0.0001830100000000, -0.0005057000000000, 0.0007599500000000 ] - [ -0.0002399500000000, 0.0007285000000000, -0.0007473800000000 ] - [ -0.0009380700000000, -0.0001489300000000, -0.0010828600000000 ] - [ -0.0004779300000000, 0.0003599000000000, -0.0008436600000000 ] - [ -0.0004344500000000, 0.0003994300000000, -0.0008424000000000 ] - [ -0.0002166800000000, 0.0006774900000000, 0.0005980600000000 ] - [ 0.0003227000000000, 0.0004154400000000, 0.0007727900000000 ] - [ 0.0003021700000000, 0.0004366700000000, 0.0007804500000000 ] - [ 0.0003450800000000, 0.0004176000000000, 0.0008004800000000 ] - [ -0.0004864700000000, -0.0004651000000000, -0.0008244000000000 ] - [ -0.0005904500000000, -0.0002300900000000, -0.0008941900000000 ] - [ -0.0004441800000000, -0.0005284400000000, -0.0008410400000000 ] - [ -0.0005643500000000, -0.0001929100000000, -0.0008156400000000 ]- atom: 1 displacement: [ -0.0031522977635148, 0.0000000000000000, 0.0094901537822176 ] forces: - [ 0.0087959900000000, -0.0020310600000000, -0.0334917200000000 ] - [ 0.0011576300000000, -0.0024177100000000, 0.0025345700000000 ] - [ 0.0011005900000000, -0.0025238200000000, 0.0025656500000000 ] - [ 0.0011007100000000, -0.0025256000000000, 0.0025473200000000 ] - [ -0.0010203500000000, -0.0025529600000000, -0.0025616500000000 ] - [ -0.0006572400000000, -0.0022873800000000, -0.0024419800000000 ] - [ -0.0011239500000000, -0.0025280500000000, -0.0024666300000000 ] - [ -0.0011306300000000, -0.0025366000000000, -0.0024677500000000 ] - [ 0.0020682600000000, -0.0022333600000000, -0.0009103800000000 ] - [ 0.0023149600000000, -0.0018411600000000, -0.0014175500000000 ] - [ 0.0020931100000000, -0.0018718900000000, -0.0009634100000000 ] - [ 0.0022662400000000, -0.0020346500000000, -0.0013883300000000 ] - [ 0.0011006600000000, 0.0024815100000000, 0.0024737200000000 ] - [ 0.0011059600000000, 0.0024443800000000, 0.0027823300000000 ] - [ 0.0010970000000000, 0.0026128400000000, 0.0024720600000000 ] - [ 0.0009994000000000, 0.0024952400000000, 0.0027467100000000 ] - [ 0.0000106500000000, -0.0082707600000000, 0.0000149600000000 ] - [ 0.0000094500000000, -0.0082184200000000, -0.0000092100000000 ] - [ -0.0000062600000000, -0.0082425300000000, -0.0000052700000000 ] - [ -0.0000059900000000, -0.0082877500000000, -0.0000176500000000 ] - [ -0.0022634200000000, -0.0019832700000000, 0.0014435800000000 ] - [ -0.0022523300000000, -0.0019953100000000, 0.0014504800000000 ] - [ -0.0023438200000000, -0.0019588100000000, 0.0013616800000000 ] - [ -0.0026190300000000, -0.0022679100000000, 0.0011023700000000 ] - [ -0.0011040800000000, 0.0025128900000000, -0.0024450000000000 ] - [ -0.0011079900000000, 0.0025314100000000, -0.0024486800000000 ] - [ -0.0038039500000000, 0.0027779000000000, -0.0015201500000000 ] - [ -0.0010986000000000, 0.0025052000000000, -0.0025612300000000 ] - [ 0.0023484900000000, 0.0023705800000000, -0.0019933500000000 ] - [ 0.0026248000000000, 0.0015244300000000, -0.0023391400000000 ] - [ 0.0022604200000000, 0.0020145000000000, -0.0013411500000000 ] - [ 0.0022535800000000, 0.0020095400000000, -0.0013269500000000 ] - [ -0.0032530200000000, 0.0080543400000000, 0.0008620200000000 ] - [ -0.0000445900000000, 0.0083971300000000, -0.0000008100000000 ] - [ -0.0000056000000000, 0.0082457700000000, 0.0000756200000000 ] - [ -0.0000147300000000, 0.0082794000000000, 0.0000209900000000 ] - [ 0.0005084600000000, 0.0019197400000000, 0.0052311900000000 ] - [ -0.0022484300000000, 0.0020695500000000, 0.0013448300000000 ] - [ -0.0022911900000000, 0.0020118500000000, 0.0014326800000000 ] - [ -0.0022657800000000, 0.0019910000000000, 0.0014298300000000 ] - [ 0.0011676300000000, -0.0025695200000000, 0.0024817600000000 ] - [ 0.0009126600000000, -0.0024423900000000, 0.0023979100000000 ] - [ 0.0011232700000000, -0.0025288500000000, 0.0025490900000000 ] - [ 0.0011280700000000, -0.0025434300000000, 0.0025491700000000 ] - [ -0.0011854900000000, -0.0026250900000000, -0.0023589200000000 ] - [ -0.0011227700000000, -0.0024077600000000, -0.0026606400000000 ] - [ -0.0011119500000000, -0.0025054700000000, -0.0023949100000000 ] - [ -0.0010910000000000, -0.0025358200000000, -0.0025176200000000 ] - [ 0.0022327400000000, -0.0019715100000000, -0.0014131600000000 ] - [ 0.0022752100000000, -0.0019647000000000, -0.0014114500000000 ] - [ 0.0022516200000000, -0.0019835200000000, -0.0013918400000000 ] - [ 0.0023863500000000, -0.0020954300000000, -0.0013338000000000 ] - [ 0.0011143400000000, 0.0024605800000000, 0.0024971200000000 ] - [ 0.0010796400000000, 0.0025182000000000, 0.0025002200000000 ] - [ 0.0012116800000000, 0.0026240300000000, 0.0025281300000000 ] - [ 0.0010892400000000, 0.0025072100000000, 0.0025007800000000 ] - [ 0.0000059200000000, -0.0082268300000000, 0.0000108100000000 ] - [ -0.0000494000000000, -0.0082961900000000, 0.0000761300000000 ] - [ 0.0000682900000000, -0.0082489200000000, 0.0000674100000000 ] - [ 0.0003258600000000, -0.0086975800000000, -0.0000399100000000 ] - [ -0.0022495400000000, -0.0019860800000000, 0.0014431200000000 ] - [ -0.0022397900000000, -0.0019780700000000, 0.0014432200000000 ] - [ -0.0022436000000000, -0.0021776900000000, 0.0012029100000000 ] - [ -0.0023856300000000, -0.0019358000000000, 0.0014415500000000 ] - [ -0.0011211200000000, 0.0025284200000000, -0.0024494200000000 ] - [ -0.0011113700000000, 0.0025081300000000, -0.0024483900000000 ] - [ -0.0011241300000000, 0.0025875100000000, -0.0021014400000000 ] - [ -0.0010406400000000, 0.0025047600000000, -0.0028083600000000 ] - [ 0.0020760600000000, 0.0019196300000000, -0.0014934000000000 ] - [ 0.0023031200000000, 0.0020389300000000, -0.0014277400000000 ] - [ 0.0022842300000000, 0.0020045600000000, -0.0013448600000000 ] - [ 0.0022763100000000, 0.0020292400000000, -0.0013383900000000 ] - [ -0.0000611600000000, 0.0082842400000000, 0.0002291000000000 ] - [ 0.0000215700000000, 0.0082467400000000, -0.0000838900000000 ] - [ 0.0000025500000000, 0.0082704900000000, 0.0000179400000000 ] - [ -0.0000051900000000, 0.0082598600000000, 0.0000302400000000 ] - [ -0.0022457300000000, 0.0019648700000000, 0.0013161100000000 ] - [ -0.0023193700000000, 0.0020018600000000, 0.0014824200000000 ] - [ -0.0021908600000000, 0.0020454600000000, 0.0013549300000000 ] - [ -0.0022724700000000, 0.0019451500000000, 0.0015156600000000 ] - [ 0.0002103600000000, 0.0076538600000000, -0.0012135600000000 ] - [ -0.0026856000000000, 0.0082373300000000, -0.0010979100000000 ] - [ -0.0000648300000000, 0.0070212200000000, 0.0003731800000000 ] - [ 0.0000558200000000, 0.0067777300000000, 0.0001846100000000 ] - [ -0.0000483600000000, -0.0069701800000000, 0.0000425500000000 ] - [ -0.0002174100000000, -0.0065634900000000, 0.0005097900000000 ] - [ 0.0060857000000000, -0.0043801700000000, 0.0057702700000000 ] - [ 0.0001129200000000, -0.0066339800000000, -0.0004463700000000 ] - [ -0.0003483900000000, 0.0067241200000000, 0.0003748200000000 ] - [ -0.0000167300000000, 0.0069495400000000, -0.0000409400000000 ] - [ 0.0000047600000000, 0.0067943100000000, 0.0002004800000000 ] - [ 0.0000113900000000, 0.0068358900000000, 0.0001153400000000 ] - [ 0.0001527600000000, -0.0069338300000000, 0.0000253400000000 ] - [ 0.0000615100000000, -0.0069140500000000, 0.0002404100000000 ] - [ -0.0000720100000000, -0.0067258900000000, -0.0000792000000000 ] - [ -0.0001507000000000, -0.0068601600000000, 0.0000738500000000 ] - [ 0.0000674800000000, 0.0001087000000000, -0.0002720700000000 ] - [ 0.0000937500000000, 0.0001381800000000, -0.0003238000000000 ] - [ -0.0017938100000000, -0.0014495500000000, 0.0031839100000000 ] - [ -0.0003583700000000, -0.0004551000000000, 0.0011346100000000 ] - [ 0.0000065300000000, 0.0003022100000000, 0.0001105100000000 ] - [ 0.0004060700000000, -0.0006279600000000, -0.0007390600000000 ] - [ 0.0000461000000000, -0.0004808100000000, -0.0005355900000000 ] - [ -0.0000475200000000, 0.0001993600000000, -0.0000438900000000 ] - [ 0.0005005500000000, -0.0003342500000000, 0.0006111000000000 ] - [ 0.0002927800000000, -0.0005444800000000, 0.0007148100000000 ] - [ -0.0040899100000000, -0.0083493800000000, 0.0139709900000000 ] - [ 0.0002595800000000, -0.0005820600000000, 0.0007934700000000 ] - [ -0.0009384400000000, 0.0008908200000000, 0.0006481800000000 ] - [ -0.0005078500000000, 0.0003939900000000, -0.0005748000000000 ] - [ -0.0004027200000000, 0.0003989200000000, -0.0008839200000000 ] - [ -0.0003816500000000, 0.0004028700000000, -0.0008927400000000 ] - [ 0.0006405900000000, 0.0001206900000000, 0.0009865600000000 ] - [ -0.0013098300000000, 0.0048678300000000, 0.0094169300000000 ] - [ 0.0004272000000000, 0.0003651400000000, 0.0007538200000000 ] - [ 0.0003586300000000, 0.0005282300000000, 0.0006048300000000 ] - [ -0.0006285700000000, -0.0001311400000000, -0.0010267600000000 ] - [ -0.0005671400000000, -0.0004100000000000, -0.0009734900000000 ] - [ -0.0000915300000000, -0.0006516700000000, -0.0008057700000000 ] - [ -0.0001582500000000, -0.0003557900000000, -0.0008372300000000 ] - [ 0.0000470100000000, 0.0001055400000000, -0.0002379100000000 ] - [ 0.0000069900000000, 0.0000610400000000, -0.0001672700000000 ] - [ 0.0002384700000000, 0.0000873800000000, -0.0000254500000000 ] - [ -0.0001199700000000, -0.0000557900000000, 0.0001562200000000 ] - [ -0.0001809200000000, -0.0000590900000000, -0.0000827800000000 ] - [ 0.0000365500000000, -0.0000518600000000, 0.0000720700000000 ] - [ 0.0000051100000000, -0.0000454500000000, -0.0001481700000000 ] - [ 0.0000592700000000, -0.0000504500000000, -0.0000874800000000 ] - [ 0.0003392400000000, -0.0004478800000000, 0.0007458100000000 ] - [ 0.0002663700000000, -0.0005098600000000, 0.0007190400000000 ] - [ 0.0003741700000000, -0.0003846500000000, 0.0008439700000000 ] - [ 0.0005162700000000, -0.0003241600000000, 0.0009251400000000 ] - [ -0.0006625300000000, 0.0000467300000000, -0.0007114700000000 ] - [ 0.0006661800000000, 0.0011567900000000, -0.0003630100000000 ] - [ -0.0004914400000000, 0.0003430900000000, -0.0009041000000000 ] - [ -0.0004095500000000, 0.0004120800000000, -0.0009234500000000 ] - [ 0.0006142700000000, 0.0004305800000000, 0.0007641900000000 ] - [ 0.0004730300000000, 0.0003239700000000, 0.0008787600000000 ] - [ 0.0002833000000000, 0.0004299300000000, 0.0007146100000000 ] - [ 0.0003158100000000, 0.0004818100000000, 0.0007201400000000 ] - [ -0.0003723700000000, -0.0003631100000000, -0.0009096400000000 ] - [ -0.0002215600000000, -0.0005642800000000, -0.0007674900000000 ] - [ -0.0011823900000000, -0.0001047300000000, -0.0009060900000000 ] - [ -0.0002367600000000, -0.0004440500000000, -0.0007510700000000 ]- atom: 1 displacement: [ 0.0031522977635148, 0.0000000000000000, -0.0094901537822176 ] forces: - [ -0.0066354400000000, -0.0022874400000000, 0.0380976500000000 ] - [ 0.0010632800000000, -0.0026348600000000, 0.0024740300000000 ] - [ 0.0011187100000000, -0.0025283800000000, 0.0024378000000000 ] - [ 0.0011202000000000, -0.0025274600000000, 0.0024603400000000 ] - [ -0.0012035800000000, -0.0024948800000000, -0.0024477600000000 ] - [ -0.0015670300000000, -0.0027605900000000, -0.0025694000000000 ] - [ -0.0010977700000000, -0.0025196000000000, -0.0025433700000000 ] - [ -0.0010898100000000, -0.0025115600000000, -0.0025394200000000 ] - [ 0.0024564400000000, -0.0017635500000000, -0.0018794800000000 ] - [ 0.0022063900000000, -0.0021553900000000, -0.0013666600000000 ] - [ 0.0024261500000000, -0.0021280700000000, -0.0018134400000000 ] - [ 0.0022477800000000, -0.0019621400000000, -0.0013920500000000 ] - [ 0.0011216900000000, 0.0025684600000000, 0.0025377700000000 ] - [ 0.0011205900000000, 0.0025986600000000, 0.0022306400000000 ] - [ 0.0011238300000000, 0.0024370600000000, 0.0025385600000000 ] - [ 0.0012254900000000, 0.0025570900000000, 0.0022655900000000 ] - [ -0.0000112100000000, -0.0082456600000000, -0.0000134000000000 ] - [ -0.0000098700000000, -0.0082980000000000, 0.0000105500000000 ] - [ 0.0000061800000000, -0.0082734600000000, 0.0000061600000000 ] - [ 0.0000058500000000, -0.0082284400000000, 0.0000187700000000 ] - [ -0.0022554000000000, -0.0020147700000000, 0.0013405000000000 ] - [ -0.0022662600000000, -0.0020038800000000, 0.0013330800000000 ] - [ -0.0021720600000000, -0.0020394900000000, 0.0014199100000000 ] - [ -0.0019030800000000, -0.0017306300000000, 0.0016804000000000 ] - [ -0.0011160400000000, 0.0025375000000000, -0.0025593500000000 ] - [ -0.0011128100000000, 0.0025194400000000, -0.0025596300000000 ] - [ 0.0015349200000000, 0.0022697800000000, -0.0034734000000000 ] - [ -0.0011232200000000, 0.0025462200000000, -0.0024477700000000 ] - [ 0.0021666500000000, 0.0016146000000000, -0.0007881600000000 ] - [ 0.0018944600000000, 0.0024959800000000, -0.0004466500000000 ] - [ 0.0022564100000000, 0.0019860100000000, -0.0014402300000000 ] - [ 0.0022636100000000, 0.0019897300000000, -0.0014545000000000 ] - [ 0.0033034500000000, 0.0084521100000000, -0.0008659200000000 ] - [ 0.0000451600000000, 0.0081204400000000, 0.0000010300000000 ] - [ 0.0000052900000000, 0.0082685900000000, -0.0000754200000000 ] - [ 0.0000150500000000, 0.0082383400000000, -0.0000209300000000 ] - [ -0.0050813200000000, 0.0020661800000000, -0.0025006800000000 ] - [ -0.0022708900000000, 0.0019264100000000, 0.0014400500000000 ] - [ -0.0022271100000000, 0.0019815400000000, 0.0013515900000000 ] - [ -0.0022515900000000, 0.0020045400000000, 0.0013538700000000 ] - [ 0.0010537300000000, -0.0024821300000000, 0.0025275900000000 ] - [ 0.0013096200000000, -0.0026095700000000, 0.0026119000000000 ] - [ 0.0010985000000000, -0.0025224700000000, 0.0024625900000000 ] - [ 0.0010930800000000, -0.0025080500000000, 0.0024599100000000 ] - [ -0.0010343100000000, -0.0024234800000000, -0.0026477500000000 ] - [ -0.0010995200000000, -0.0026411300000000, -0.0023500600000000 ] - [ -0.0011097700000000, -0.0025442900000000, -0.0026113400000000 ] - [ -0.0011286000000000, -0.0025135000000000, -0.0024836000000000 ] - [ 0.0022855000000000, -0.0020249300000000, -0.0013683400000000 ] - [ 0.0022427900000000, -0.0020300300000000, -0.0013710600000000 ] - [ 0.0022645300000000, -0.0020123900000000, -0.0013903200000000 ] - [ 0.0021331600000000, -0.0019004400000000, -0.0014493700000000 ] - [ 0.0011056800000000, 0.0025873400000000, 0.0025125300000000 ] - [ 0.0011410500000000, 0.0025295700000000, 0.0025116700000000 ] - [ 0.0010099200000000, 0.0024242300000000, 0.0024812400000000 ] - [ 0.0011305800000000, 0.0025402200000000, 0.0025059200000000 ] - [ -0.0000063000000000, -0.0082882300000000, -0.0000102000000000 ] - [ 0.0000490200000000, -0.0082216300000000, -0.0000744000000000 ] - [ -0.0000692300000000, -0.0082695300000000, -0.0000661700000000 ] - [ -0.0003283200000000, -0.0078167300000000, 0.0000453500000000 ] - [ -0.0022641200000000, -0.0020136900000000, 0.0013377400000000 ] - [ -0.0022757900000000, -0.0020220400000000, 0.0013374300000000 ] - [ -0.0022736400000000, -0.0018225300000000, 0.0015810300000000 ] - [ -0.0021325500000000, -0.0020644300000000, 0.0013420300000000 ] - [ -0.0011014000000000, 0.0025248400000000, -0.0025603700000000 ] - [ -0.0011103900000000, 0.0025440400000000, -0.0025589200000000 ] - [ -0.0010961400000000, 0.0024668900000000, -0.0029050600000000 ] - [ -0.0011814000000000, 0.0025477400000000, -0.0021992700000000 ] - [ 0.0024435200000000, 0.0020797200000000, -0.0012889400000000 ] - [ 0.0022171400000000, 0.0019590000000000, -0.0013558500000000 ] - [ 0.0022323700000000, 0.0019941300000000, -0.0014353100000000 ] - [ 0.0022370000000000, 0.0019687200000000, -0.0014409800000000 ] - [ 0.0000586500000000, 0.0082315100000000, -0.0002288000000000 ] - [ -0.0000217000000000, 0.0082696300000000, 0.0000839600000000 ] - [ -0.0000030500000000, 0.0082460800000000, -0.0000181700000000 ] - [ 0.0000050300000000, 0.0082556000000000, -0.0000299100000000 ] - [ -0.0022689100000000, 0.0020314600000000, 0.0014664700000000 ] - [ -0.0021987400000000, 0.0019949700000000, 0.0012992500000000 ] - [ -0.0023234700000000, 0.0019519600000000, 0.0014256400000000 ] - [ -0.0022471600000000, 0.0020516000000000, 0.0012683400000000 ] - [ -0.0002113400000000, 0.0060500600000000, 0.0012157100000000 ] - [ 0.0026807600000000, 0.0054704400000000, 0.0010907000000000 ] - [ 0.0000648600000000, 0.0066864100000000, -0.0003742500000000 ] - [ -0.0000573400000000, 0.0069280800000000, -0.0001849100000000 ] - [ 0.0000493500000000, -0.0067364100000000, -0.0000433800000000 ] - [ 0.0002162200000000, -0.0071331600000000, -0.0005057800000000 ] - [ -0.0060147600000000, -0.0093319300000000, -0.0056763700000000 ] - [ -0.0001129300000000, -0.0070690400000000, 0.0004484600000000 ] - [ 0.0003534700000000, 0.0069802000000000, -0.0003719400000000 ] - [ 0.0000150500000000, 0.0067574600000000, 0.0000424600000000 ] - [ -0.0000039700000000, 0.0069076700000000, -0.0002000300000000 ] - [ -0.0000106000000000, 0.0068654800000000, -0.0001165500000000 ] - [ -0.0001565200000000, -0.0067646900000000, -0.0000247500000000 ] - [ -0.0000610200000000, -0.0067884700000000, -0.0002379600000000 ] - [ 0.0000712500000000, -0.0069812400000000, 0.0000788800000000 ] - [ 0.0001507200000000, -0.0068431700000000, -0.0000734400000000 ] - [ -0.0000680000000000, -0.0001089300000000, 0.0002734200000000 ] - [ -0.0000936000000000, -0.0001384600000000, 0.0003259400000000 ] - [ 0.0017481400000000, 0.0014130100000000, -0.0032025100000000 ] - [ 0.0003564000000000, 0.0004561200000000, -0.0011357000000000 ] - [ -0.0000090700000000, -0.0003041100000000, -0.0001075000000000 ] - [ -0.0004029100000000, 0.0006240600000000, 0.0007378900000000 ] - [ -0.0000478000000000, 0.0004831000000000, 0.0005376000000000 ] - [ 0.0000470400000000, -0.0002010900000000, 0.0000442100000000 ] - [ 0.0002488800000000, -0.0005114100000000, 0.0009914600000000 ] - [ 0.0004579000000000, -0.0002995600000000, 0.0008861000000000 ] - [ 0.0047356100000000, 0.0071687800000000, -0.0118607800000000 ] - [ 0.0004907600000000, -0.0002619600000000, 0.0008060000000000 ] - [ 0.0002499000000000, -0.0000979700000000, -0.0022303400000000 ] - [ -0.0002469100000000, 0.0004478200000000, -0.0010264300000000 ] - [ -0.0003515100000000, 0.0004434600000000, -0.0007158100000000 ] - [ -0.0003734200000000, 0.0004386300000000, -0.0007069600000000 ] - [ 0.0001082000000000, 0.0007238500000000, 0.0006122300000000 ] - [ 0.0021937800000000, -0.0043069300000000, -0.0080785000000000 ] - [ 0.0003246600000000, 0.0004794700000000, 0.0008458000000000 ] - [ 0.0003928900000000, 0.0003137100000000, 0.0009998400000000 ] - [ -0.0001225300000000, -0.0007160900000000, -0.0005683100000000 ] - [ -0.0001885100000000, -0.0004319300000000, -0.0006263100000000 ] - [ -0.0006641900000000, -0.0001890800000000, -0.0007961800000000 ] - [ -0.0005975700000000, -0.0004862300000000, -0.0007631400000000 ] - [ -0.0000475300000000, -0.0001068400000000, 0.0002390800000000 ] - [ -0.0000083100000000, -0.0000615600000000, 0.0001676100000000 ] - [ -0.0002396800000000, -0.0000878300000000, 0.0000282100000000 ] - [ 0.0001207200000000, 0.0000559800000000, -0.0001553300000000 ] - [ 0.0001825400000000, 0.0000591000000000, 0.0000812800000000 ] - [ -0.0000358700000000, 0.0000522000000000, -0.0000710700000000 ] - [ -0.0000054600000000, 0.0000444500000000, 0.0001476100000000 ] - [ -0.0000591500000000, 0.0000495200000000, 0.0000885700000000 ] - [ 0.0004165200000000, -0.0003946000000000, 0.0008545200000000 ] - [ 0.0004894700000000, -0.0003318700000000, 0.0008831800000000 ] - [ 0.0003822900000000, -0.0004562200000000, 0.0007589000000000 ] - [ 0.0002405200000000, -0.0005159400000000, 0.0006768100000000 ] - [ -0.0000851600000000, 0.0008012200000000, -0.0008851100000000 ] - [ -0.0014205600000000, -0.0003124500000000, -0.0012395900000000 ] - [ -0.0002592200000000, 0.0005017900000000, -0.0006948500000000 ] - [ -0.0003412200000000, 0.0004315800000000, -0.0006747700000000 ] - [ 0.0001384400000000, 0.0004106700000000, 0.0008368000000000 ] - [ 0.0002832600000000, 0.0005169800000000, 0.0007234900000000 ] - [ 0.0004695600000000, 0.0004141400000000, 0.0008871500000000 ] - [ 0.0004385500000000, 0.0003592700000000, 0.0008829000000000 ] - [ -0.0003785800000000, -0.0004832800000000, -0.0006890700000000 ] - [ -0.0005290800000000, -0.0002792300000000, -0.0008304600000000 ] - [ 0.0004325900000000, -0.0007422700000000, -0.0006939100000000 ] - [ -0.0005154400000000, -0.0003991900000000, -0.0008478800000000 ]- atom: 9 displacement: [ 0.0099999999871464, 0.0000000000000000, -0.0000005070228627 ] forces: - [ 0.0010544300000000, -0.0025149600000000, 0.0022800300000000 ] - [ 0.0010387300000000, -0.0024285700000000, 0.0025373900000000 ] - [ 0.0011508800000000, -0.0023120200000000, 0.0023396300000000 ] - [ 0.0010729800000000, -0.0025183600000000, 0.0025009200000000 ] - [ -0.0011928300000000, -0.0027573500000000, -0.0029097500000000 ] - [ -0.0010913100000000, -0.0024277300000000, -0.0025893000000000 ] - [ -0.0011572100000000, -0.0025550600000000, -0.0025145000000000 ] - [ -0.0011664000000000, -0.0025616600000000, -0.0025281500000000 ] - [ -0.0303915200000000, -0.0058942100000000, 0.0030518400000000 ] - [ 0.0022375000000000, -0.0018908600000000, -0.0014597500000000 ] - [ 0.0022206400000000, -0.0019740000000000, -0.0014192000000000 ] - [ 0.0022266700000000, -0.0019772800000000, -0.0013981700000000 ] - [ 0.0001061600000000, 0.0025197600000000, 0.0022684600000000 ] - [ 0.0003824900000000, 0.0023838800000000, 0.0026492100000000 ] - [ 0.0010672600000000, 0.0025070300000000, 0.0024931200000000 ] - [ 0.0010733500000000, 0.0024952400000000, 0.0024866400000000 ] - [ 0.0001842600000000, -0.0079162200000000, 0.0000692100000000 ] - [ -0.0000133900000000, -0.0083424300000000, -0.0000097700000000 ] - [ 0.0000109100000000, -0.0082828600000000, -0.0000037400000000 ] - [ -0.0000035400000000, -0.0082821300000000, -0.0000007400000000 ] - [ -0.0026100400000000, -0.0021303800000000, 0.0017523700000000 ] - [ -0.0026112300000000, -0.0021879200000000, 0.0013756600000000 ] - [ -0.0023071400000000, -0.0020622400000000, 0.0013353500000000 ] - [ -0.0023077600000000, -0.0020303100000000, 0.0013662900000000 ] - [ -0.0009761400000000, 0.0027015900000000, 0.0004791600000000 ] - [ -0.0012304900000000, 0.0024643900000000, -0.0025333200000000 ] - [ -0.0011600700000000, 0.0025725000000000, -0.0025563200000000 ] - [ -0.0011430300000000, 0.0025545900000000, -0.0025236300000000 ] - [ 0.0021393400000000, 0.0019342700000000, -0.0014169900000000 ] - [ 0.0023354800000000, 0.0020358800000000, -0.0014293300000000 ] - [ 0.0021398100000000, 0.0020085800000000, -0.0013956000000000 ] - [ 0.0023358700000000, 0.0017521800000000, -0.0015388700000000 ] - [ 0.0006304400000000, 0.0078719400000000, 0.0025118400000000 ] - [ -0.0000071900000000, 0.0083544000000000, -0.0000573800000000 ] - [ 0.0000293100000000, 0.0081944900000000, 0.0000011200000000 ] - [ -0.0000006800000000, 0.0082460300000000, -0.0000007000000000 ] - [ 0.0047827800000000, 0.0024588400000000, -0.0027439400000000 ] - [ -0.0024390000000000, 0.0020085900000000, 0.0013420700000000 ] - [ -0.0023143400000000, 0.0020273000000000, 0.0013726100000000 ] - [ -0.0022877200000000, 0.0020244100000000, 0.0013782800000000 ] - [ 0.0012526100000000, -0.0026311100000000, 0.0025663000000000 ] - [ 0.0011549700000000, -0.0025406100000000, 0.0024913200000000 ] - [ 0.0011470500000000, -0.0025557800000000, 0.0026511400000000 ] - [ 0.0011670700000000, -0.0025570900000000, 0.0025159900000000 ] - [ -0.0007718100000000, -0.0027213400000000, -0.0023741800000000 ] - [ -0.0010653500000000, -0.0023691600000000, -0.0026231200000000 ] - [ -0.0010516800000000, -0.0024993700000000, -0.0024778500000000 ] - [ -0.0010569600000000, -0.0024831300000000, -0.0024647400000000 ] - [ 0.0023949800000000, -0.0020193700000000, -0.0015065800000000 ] - [ 0.0023944000000000, -0.0020606500000000, -0.0013489300000000 ] - [ 0.0022973700000000, -0.0020226800000000, -0.0013549100000000 ] - [ 0.0022953900000000, -0.0020446400000000, -0.0013524600000000 ] - [ 0.0012995400000000, 0.0026568900000000, 0.0023714300000000 ] - [ 0.0012254600000000, 0.0024993500000000, 0.0025889800000000 ] - [ 0.0011405300000000, 0.0025476400000000, 0.0025430700000000 ] - [ 0.0011490300000000, 0.0025601600000000, 0.0025372800000000 ] - [ 0.0000952900000000, -0.0080135000000000, -0.0003410000000000 ] - [ 0.0002286900000000, -0.0083610200000000, 0.0000872200000000 ] - [ -0.0000169300000000, -0.0081858900000000, 0.0000354700000000 ] - [ 0.0000121600000000, -0.0082569600000000, -0.0000128500000000 ] - [ -0.0020131400000000, -0.0018656800000000, 0.0014398100000000 ] - [ -0.0021947000000000, -0.0019848800000000, 0.0014063700000000 ] - [ -0.0021641000000000, -0.0020234800000000, 0.0013772200000000 ] - [ -0.0022394800000000, -0.0018701100000000, 0.0014832400000000 ] - [ -0.0008568200000000, 0.0024170700000000, -0.0024081800000000 ] - [ -0.0010284800000000, 0.0024497400000000, -0.0025391600000000 ] - [ -0.0010543500000000, 0.0024541400000000, -0.0024136500000000 ] - [ -0.0010850200000000, 0.0025140100000000, -0.0025094500000000 ] - [ 0.0022800500000000, 0.0020017200000000, -0.0014003800000000 ] - [ 0.0023975800000000, 0.0021227400000000, -0.0013431000000000 ] - [ 0.0022800300000000, 0.0021064200000000, -0.0012108200000000 ] - [ 0.0023966900000000, 0.0019899000000000, -0.0013854100000000 ] - [ 0.0000663300000000, 0.0083053100000000, -0.0000443300000000 ] - [ -0.0000117300000000, 0.0082841900000000, -0.0000326400000000 ] - [ -0.0000158700000000, 0.0083222600000000, 0.0000853100000000 ] - [ -0.0000247700000000, 0.0082704300000000, 0.0000051900000000 ] - [ -0.0019193400000000, 0.0018638300000000, 0.0012266700000000 ] - [ -0.0022345300000000, 0.0018873500000000, 0.0014546800000000 ] - [ -0.0022001100000000, 0.0019696200000000, 0.0014261300000000 ] - [ -0.0022127400000000, 0.0019586000000000, 0.0014204900000000 ] - [ -0.0011871200000000, 0.0082414400000000, 0.0022222300000000 ] - [ -0.0003999500000000, 0.0070361500000000, 0.0000203400000000 ] - [ 0.0001571400000000, 0.0072014600000000, -0.0002660900000000 ] - [ 0.0001294900000000, 0.0068466400000000, 0.0000814300000000 ] - [ 0.0085067200000000, -0.0071457000000000, -0.0055846000000000 ] - [ -0.0001478400000000, -0.0067885300000000, 0.0001658200000000 ] - [ -0.0000858100000000, -0.0070919700000000, 0.0002750600000000 ] - [ -0.0000058900000000, -0.0068789500000000, -0.0000234600000000 ] - [ 0.0002538700000000, 0.0068309100000000, -0.0000211000000000 ] - [ 0.0001551100000000, 0.0064898800000000, -0.0004316900000000 ] - [ -0.0000398600000000, 0.0067591800000000, 0.0000775200000000 ] - [ -0.0002096300000000, 0.0065007800000000, 0.0004262500000000 ] - [ 0.0022636800000000, -0.0078185900000000, 0.0005453200000000 ] - [ -0.0000146100000000, -0.0066861900000000, 0.0000949200000000 ] - [ 0.0000347200000000, -0.0067415100000000, 0.0000246500000000 ] - [ 0.0000302500000000, -0.0067529400000000, -0.0000249500000000 ] - [ -0.0002907900000000, -0.0003503600000000, 0.0005681700000000 ] - [ -0.0000381600000000, 0.0000540200000000, -0.0000140600000000 ] - [ 0.0002769400000000, 0.0004415900000000, -0.0007075900000000 ] - [ 0.0000348100000000, -0.0001206200000000, 0.0000593100000000 ] - [ 0.0093993400000000, 0.0043202200000000, 0.0010132300000000 ] - [ 0.0001105200000000, -0.0001969500000000, -0.0003596900000000 ] - [ -0.0000111300000000, -0.0000433700000000, -0.0000402500000000 ] - [ -0.0000239100000000, 0.0000298500000000, 0.0000085800000000 ] - [ 0.0039500600000000, -0.0016289800000000, -0.0015005200000000 ] - [ 0.0006362100000000, -0.0004909600000000, 0.0008728900000000 ] - [ 0.0004719800000000, -0.0003734400000000, 0.0008757200000000 ] - [ 0.0004371500000000, -0.0004421000000000, 0.0007970100000000 ] - [ -0.0006247700000000, 0.0004478300000000, -0.0004579300000000 ] - [ -0.0001598500000000, 0.0005535200000000, -0.0007360600000000 ] - [ -0.0001571100000000, 0.0003093300000000, -0.0008992700000000 ] - [ -0.0000820300000000, 0.0006942300000000, -0.0006582300000000 ] - [ 0.0012169300000000, -0.0000166200000000, 0.0010954800000000 ] - [ 0.0028991000000000, 0.0008529300000000, 0.0004029500000000 ] - [ 0.0004761300000000, 0.0003700000000000, 0.0008256000000000 ] - [ 0.0002492900000000, 0.0005028000000000, 0.0008975000000000 ] - [ 0.0016959700000000, -0.0000446200000000, -0.0010678500000000 ] - [ -0.0002333600000000, -0.0004368400000000, -0.0008109300000000 ] - [ -0.0003314800000000, -0.0004260400000000, -0.0007636800000000 ] - [ -0.0003131300000000, -0.0004372500000000, -0.0007758400000000 ] - [ 0.0000799400000000, -0.0001194200000000, -0.0001982600000000 ] - [ 0.0001530600000000, 0.0006328800000000, -0.0008692400000000 ] - [ -0.0000337800000000, -0.0000697200000000, 0.0001219700000000 ] - [ -0.0001060700000000, -0.0000481000000000, 0.0001356700000000 ] - [ -0.0003444800000000, -0.0002276800000000, 0.0000844800000000 ] - [ -0.0003134700000000, 0.0006511800000000, 0.0008810900000000 ] - [ 0.0000255500000000, -0.0000375400000000, -0.0000712900000000 ] - [ 0.0000510800000000, -0.0000559800000000, -0.0001378700000000 ] - [ -0.0005789100000000, -0.0011029000000000, 0.0004806400000000 ] - [ 0.0002025700000000, -0.0004174500000000, 0.0007688900000000 ] - [ 0.0002602500000000, -0.0004235600000000, 0.0007391600000000 ] - [ 0.0002831200000000, -0.0004747400000000, 0.0007474400000000 ] - [ -0.0009157600000000, -0.0000699100000000, -0.0011236800000000 ] - [ -0.0002312300000000, 0.0008770500000000, -0.0008242100000000 ] - [ -0.0006523500000000, 0.0003303800000000, -0.0009136400000000 ] - [ -0.0005385000000000, 0.0003642200000000, -0.0008581400000000 ] - [ 0.0000217400000000, 0.0005279800000000, 0.0007882600000000 ] - [ 0.0001284200000000, 0.0005025300000000, 0.0007911200000000 ] - [ 0.0003364800000000, 0.0004094900000000, 0.0006805200000000 ] - [ 0.0002254400000000, 0.0005011200000000, 0.0007042600000000 ] - [ -0.0009410700000000, -0.0001069300000000, -0.0008313600000000 ] - [ -0.0005183000000000, -0.0006018600000000, -0.0006937100000000 ] - [ -0.0004989200000000, -0.0003425900000000, -0.0008632400000000 ] - [ -0.0003893400000000, -0.0004529000000000, -0.0008766800000000 ]- atom: 9 displacement: [ -0.0099999999871464, 0.0000000000000000, 0.0000005070228627 ] forces: - [ 0.0011690200000000, -0.0025367900000000, 0.0027317800000000 ] - [ 0.0011823800000000, -0.0026236600000000, 0.0024693300000000 ] - [ 0.0010709200000000, -0.0027405500000000, 0.0026642000000000 ] - [ 0.0011483900000000, -0.0025355900000000, 0.0025056100000000 ] - [ -0.0010285100000000, -0.0022910200000000, -0.0021008800000000 ] - [ -0.0011300200000000, -0.0026207500000000, -0.0024228000000000 ] - [ -0.0010640700000000, -0.0024920800000000, -0.0024973400000000 ] - [ -0.0010546300000000, -0.0024871500000000, -0.0024826500000000 ] - [ 0.0347192100000000, 0.0014780600000000, -0.0057968400000000 ] - [ 0.0022772400000000, -0.0021078000000000, -0.0013203300000000 ] - [ 0.0022989200000000, -0.0020236700000000, -0.0013642400000000 ] - [ 0.0022862800000000, -0.0020201700000000, -0.0013824200000000 ] - [ 0.0021137100000000, 0.0025081600000000, 0.0027429900000000 ] - [ 0.0018395300000000, 0.0026780500000000, 0.0023628000000000 ] - [ 0.0011532700000000, 0.0025438900000000, 0.0025163300000000 ] - [ 0.0011486200000000, 0.0025531900000000, 0.0025224200000000 ] - [ -0.0001831400000000, -0.0085994200000000, -0.0000681200000000 ] - [ 0.0000128900000000, -0.0081745600000000, 0.0000102900000000 ] - [ -0.0000111700000000, -0.0082324600000000, 0.0000039300000000 ] - [ 0.0000034800000000, -0.0082337600000000, 0.0000008100000000 ] - [ -0.0019076400000000, -0.0018697000000000, 0.0010308200000000 ] - [ -0.0019082200000000, -0.0018100600000000, 0.0014094600000000 ] - [ -0.0022116400000000, -0.0019358500000000, 0.0014491800000000 ] - [ -0.0022117200000000, -0.0019695800000000, 0.0014176500000000 ] - [ -0.0012329900000000, 0.0023565700000000, -0.0054978500000000 ] - [ -0.0009899800000000, 0.0025866800000000, -0.0024764900000000 ] - [ -0.0010622800000000, 0.0024791900000000, -0.0024554700000000 ] - [ -0.0010777500000000, 0.0024968700000000, -0.0024853000000000 ] - [ 0.0023787600000000, 0.0020669200000000, -0.0013655700000000 ] - [ 0.0021860700000000, 0.0019619900000000, -0.0013524400000000 ] - [ 0.0023781900000000, 0.0019915200000000, -0.0013868000000000 ] - [ 0.0021858600000000, 0.0022476500000000, -0.0012441600000000 ] - [ -0.0006351700000000, 0.0086464000000000, -0.0024934100000000 ] - [ 0.0000075300000000, 0.0081624400000000, 0.0000575500000000 ] - [ -0.0000297200000000, 0.0083190000000000, -0.0000012900000000 ] - [ 0.0000010200000000, 0.0082714300000000, -0.0000003000000000 ] - [ -0.0094314200000000, 0.0015367400000000, 0.0056156000000000 ] - [ -0.0020736100000000, 0.0019869400000000, 0.0014389700000000 ] - [ -0.0022064400000000, 0.0019678800000000, 0.0014112100000000 ] - [ -0.0022290100000000, 0.0019707100000000, 0.0014040300000000 ] - [ 0.0009670500000000, -0.0024201400000000, 0.0024396100000000 ] - [ 0.0010667700000000, -0.0025111500000000, 0.0025182900000000 ] - [ 0.0010744800000000, -0.0024952000000000, 0.0023597600000000 ] - [ 0.0010542200000000, -0.0024941000000000, 0.0024932100000000 ] - [ -0.0014475100000000, -0.0023257300000000, -0.0026336800000000 ] - [ -0.0011560600000000, -0.0026808300000000, -0.0023864300000000 ] - [ -0.0011702700000000, -0.0025501600000000, -0.0025309300000000 ] - [ -0.0011628300000000, -0.0025673400000000, -0.0025371200000000 ] - [ 0.0021245900000000, -0.0019774600000000, -0.0012766500000000 ] - [ 0.0021230200000000, -0.0019348400000000, -0.0014350200000000 ] - [ 0.0022203000000000, -0.0019729100000000, -0.0014295500000000 ] - [ 0.0022214400000000, -0.0019511600000000, -0.0014309800000000 ] - [ 0.0009183500000000, 0.0023914500000000, 0.0026355000000000 ] - [ 0.0009949000000000, 0.0025483100000000, 0.0024215400000000 ] - [ 0.0010811900000000, 0.0025007800000000, 0.0024677200000000 ] - [ 0.0010702700000000, 0.0024869800000000, 0.0024684400000000 ] - [ -0.0000931900000000, -0.0085020300000000, 0.0003417700000000 ] - [ -0.0002282900000000, -0.0081542700000000, -0.0000870000000000 ] - [ 0.0000168600000000, -0.0083321700000000, -0.0000344700000000 ] - [ -0.0000125000000000, -0.0082581900000000, 0.0000129800000000 ] - [ -0.0025009200000000, -0.0021343900000000, 0.0013397800000000 ] - [ -0.0023230400000000, -0.0020158200000000, 0.0013743200000000 ] - [ -0.0023509100000000, -0.0019770400000000, 0.0014036500000000 ] - [ -0.0022765400000000, -0.0021308000000000, 0.0012978700000000 ] - [ -0.0013655800000000, 0.0026364600000000, -0.0026020300000000 ] - [ -0.0011942700000000, 0.0026029300000000, -0.0024692800000000 ] - [ -0.0011658200000000, 0.0025997900000000, -0.0025921500000000 ] - [ -0.0011372400000000, 0.0025379700000000, -0.0025000100000000 ] - [ 0.0022376100000000, 0.0019980700000000, -0.0013818600000000 ] - [ 0.0021198500000000, 0.0018751900000000, -0.0014401000000000 ] - [ 0.0022361900000000, 0.0018921900000000, -0.0015705700000000 ] - [ 0.0021185200000000, 0.0020073800000000, -0.0013964900000000 ] - [ -0.0000667600000000, 0.0082104200000000, 0.0000436600000000 ] - [ 0.0000118500000000, 0.0082311400000000, 0.0000326000000000 ] - [ 0.0000153200000000, 0.0081939900000000, -0.0000863800000000 ] - [ 0.0000249000000000, 0.0082445900000000, -0.0000059800000000 ] - [ -0.0026010200000000, 0.0021302100000000, 0.0015561600000000 ] - [ -0.0022840300000000, 0.0021097100000000, 0.0013269700000000 ] - [ -0.0023156200000000, 0.0020285100000000, 0.0013543100000000 ] - [ -0.0023057100000000, 0.0020386500000000, 0.0013615500000000 ] - [ 0.0011860100000000, 0.0054581400000000, -0.0022265600000000 ] - [ 0.0003884500000000, 0.0066717800000000, -0.0000241000000000 ] - [ -0.0001574200000000, 0.0065053500000000, 0.0002666400000000 ] - [ -0.0001301600000000, 0.0068560200000000, -0.0000842800000000 ] - [ -0.0083439300000000, -0.0065495700000000, 0.0054653300000000 ] - [ 0.0001481700000000, -0.0069094100000000, -0.0001643900000000 ] - [ 0.0000843700000000, -0.0066079200000000, -0.0002725000000000 ] - [ 0.0000069800000000, -0.0068239900000000, 0.0000211000000000 ] - [ -0.0002584800000000, 0.0068728800000000, 0.0000214300000000 ] - [ -0.0001560600000000, 0.0072162600000000, 0.0004331700000000 ] - [ 0.0000407800000000, 0.0069415500000000, -0.0000795200000000 ] - [ 0.0002108800000000, 0.0072028200000000, -0.0004292900000000 ] - [ -0.0022886700000000, -0.0058648300000000, -0.0005526900000000 ] - [ 0.0000145700000000, -0.0070167100000000, -0.0000953700000000 ] - [ -0.0000352400000000, -0.0069641000000000, -0.0000251800000000 ] - [ -0.0000308700000000, -0.0069534100000000, 0.0000247900000000 ] - [ 0.0002902600000000, 0.0003515500000000, -0.0005703200000000 ] - [ 0.0000379900000000, -0.0000546800000000, 0.0000149800000000 ] - [ -0.0002759300000000, -0.0004400100000000, 0.0007057900000000 ] - [ -0.0000338500000000, 0.0001204200000000, -0.0000604800000000 ] - [ -0.0090740900000000, -0.0040637500000000, -0.0009109600000000 ] - [ -0.0001098000000000, 0.0001959000000000, 0.0003591100000000 ] - [ 0.0000114600000000, 0.0000427400000000, 0.0000385000000000 ] - [ 0.0000222600000000, -0.0000284800000000, -0.0000047200000000 ] - [ -0.0032109100000000, 0.0007769900000000, 0.0030878100000000 ] - [ 0.0001097700000000, -0.0003558700000000, 0.0007259400000000 ] - [ 0.0002717700000000, -0.0004767700000000, 0.0007214600000000 ] - [ 0.0003063800000000, -0.0004088800000000, 0.0007992600000000 ] - [ -0.0001223600000000, 0.0003969400000000, -0.0011461700000000 ] - [ -0.0005930200000000, 0.0002901700000000, -0.0008656600000000 ] - [ -0.0005952400000000, 0.0005339700000000, -0.0006999400000000 ] - [ -0.0006710900000000, 0.0001488700000000, -0.0009413300000000 ] - [ -0.0004723200000000, 0.0008668100000000, 0.0005020900000000 ] - [ -0.0021370800000000, 0.0000130500000000, 0.0011744500000000 ] - [ 0.0002692500000000, 0.0004804500000000, 0.0007710400000000 ] - [ 0.0004984900000000, 0.0003429800000000, 0.0007020800000000 ] - [ -0.0026147600000000, -0.0006768300000000, -0.0005909700000000 ] - [ -0.0005206200000000, -0.0004060700000000, -0.0007896500000000 ] - [ -0.0004222200000000, -0.0004159200000000, -0.0008366300000000 ] - [ -0.0004401800000000, -0.0004075300000000, -0.0008238400000000 ] - [ -0.0000804400000000, 0.0001176200000000, 0.0002001100000000 ] - [ -0.0001523600000000, -0.0006341400000000, 0.0008691700000000 ] - [ 0.0000331000000000, 0.0000690900000000, -0.0001229300000000 ] - [ 0.0001070200000000, 0.0000482600000000, -0.0001357100000000 ] - [ 0.0003504100000000, 0.0002283900000000, -0.0000854600000000 ] - [ 0.0003157700000000, -0.0006525100000000, -0.0008817700000000 ] - [ -0.0000261000000000, 0.0000374400000000, 0.0000713800000000 ] - [ -0.0000516000000000, 0.0000565400000000, 0.0001400500000000 ] - [ 0.0013353400000000, 0.0002584900000000, 0.0011195100000000 ] - [ 0.0005522100000000, -0.0004254300000000, 0.0008315200000000 ] - [ 0.0004921900000000, -0.0004205600000000, 0.0008618000000000 ] - [ 0.0004711600000000, -0.0003682800000000, 0.0008529200000000 ] - [ 0.0001746300000000, 0.0009236300000000, -0.0004728800000000 ] - [ -0.0005163500000000, -0.0000287300000000, -0.0007742000000000 ] - [ -0.0000913400000000, 0.0005201200000000, -0.0006840200000000 ] - [ -0.0002079200000000, 0.0004826400000000, -0.0007394000000000 ] - [ 0.0007339800000000, 0.0003141600000000, 0.0008131100000000 ] - [ 0.0006247000000000, 0.0003413200000000, 0.0008085600000000 ] - [ 0.0004145600000000, 0.0004360000000000, 0.0009200900000000 ] - [ 0.0005272300000000, 0.0003416500000000, 0.0008979100000000 ] - [ 0.0001996200000000, -0.0007473400000000, -0.0007634900000000 ] - [ -0.0002294400000000, -0.0002416700000000, -0.0009051700000000 ] - [ -0.0002451700000000, -0.0005063900000000, -0.0007343900000000 ] - [ -0.0003564200000000, -0.0003959200000000, -0.0007203900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012526900000000, -0.0028705200000000, 0.0023053700000000 ] - [ 0.0011223600000000, -0.0023944700000000, 0.0026762300000000 ] - [ 0.0012243600000000, -0.0025641700000000, 0.0026812700000000 ] - [ 0.0011464800000000, -0.0025573700000000, 0.0024824500000000 ] - [ -0.0012004800000000, -0.0024281900000000, -0.0022534400000000 ] - [ -0.0007641700000000, -0.0022519200000000, -0.0024331500000000 ] - [ -0.0010867300000000, -0.0025137800000000, -0.0025023700000000 ] - [ -0.0010758500000000, -0.0024961700000000, -0.0025136700000000 ] - [ -0.0014591100000000, -0.0253297900000000, -0.0038409300000000 ] - [ 0.0023701400000000, -0.0018762700000000, -0.0014619700000000 ] - [ 0.0022834500000000, -0.0020108500000000, -0.0013890400000000 ] - [ 0.0022798800000000, -0.0020134900000000, -0.0013909300000000 ] - [ 0.0014288100000000, 0.0073401500000000, 0.0022091400000000 ] - [ 0.0009684700000000, 0.0067760700000000, 0.0029656600000000 ] - [ 0.0011350600000000, 0.0025442100000000, 0.0024985400000000 ] - [ 0.0011452600000000, 0.0025511500000000, 0.0025083400000000 ] - [ -0.0001946700000000, -0.0086479400000000, -0.0000627200000000 ] - [ 0.0000495700000000, -0.0081365800000000, 0.0000165700000000 ] - [ -0.0000013200000000, -0.0082528100000000, -0.0000001300000000 ] - [ -0.0000037300000000, -0.0082278700000000, 0.0000012000000000 ] - [ -0.0020700900000000, -0.0018543100000000, 0.0011616500000000 ] - [ -0.0021284700000000, -0.0018534300000000, 0.0014641900000000 ] - [ -0.0022290700000000, -0.0019708600000000, 0.0014186300000000 ] - [ -0.0021971600000000, -0.0019714200000000, 0.0013964700000000 ] - [ -0.0010958200000000, 0.0015325400000000, -0.0025690900000000 ] - [ -0.0010765200000000, 0.0025980700000000, -0.0024234400000000 ] - [ -0.0010768100000000, 0.0025029000000000, -0.0024773800000000 ] - [ -0.0010746600000000, 0.0025069700000000, -0.0025024000000000 ] - [ 0.0022503700000000, 0.0019832100000000, -0.0012914200000000 ] - [ 0.0025092200000000, 0.0021127600000000, -0.0013915100000000 ] - [ 0.0023235000000000, 0.0019834600000000, -0.0014328300000000 ] - [ 0.0022230800000000, 0.0021149800000000, -0.0014901100000000 ] - [ -0.0001860000000000, 0.0073411600000000, -0.0002669400000000 ] - [ 0.0000924800000000, 0.0084205600000000, 0.0000067200000000 ] - [ -0.0000404100000000, 0.0082713200000000, 0.0000004500000000 ] - [ 0.0000090500000000, 0.0082684100000000, -0.0000167600000000 ] - [ -0.0017844200000000, 0.0004233200000000, 0.0011244300000000 ] - [ -0.0022501600000000, 0.0021402600000000, 0.0013455100000000 ] - [ -0.0022298800000000, 0.0019855200000000, 0.0014002100000000 ] - [ -0.0022332800000000, 0.0019814400000000, 0.0013901200000000 ] - [ 0.0011242900000000, -0.0025343700000000, 0.0025451600000000 ] - [ 0.0009990500000000, -0.0024279400000000, 0.0024972100000000 ] - [ 0.0010766900000000, -0.0025115900000000, 0.0023908600000000 ] - [ 0.0010875100000000, -0.0024915500000000, 0.0025138100000000 ] - [ -0.0009986500000000, -0.0029042900000000, -0.0022816500000000 ] - [ -0.0012133800000000, -0.0024609000000000, -0.0026080100000000 ] - [ -0.0011327600000000, -0.0025410300000000, -0.0025293800000000 ] - [ -0.0011597600000000, -0.0025767900000000, -0.0025471700000000 ] - [ 0.0021997400000000, -0.0019736400000000, -0.0013367500000000 ] - [ 0.0022378300000000, -0.0019729600000000, -0.0014122000000000 ] - [ 0.0022127000000000, -0.0019647200000000, -0.0014194900000000 ] - [ 0.0022339500000000, -0.0019647100000000, -0.0014279400000000 ] - [ 0.0010410900000000, 0.0024317900000000, 0.0025677700000000 ] - [ 0.0010263500000000, 0.0025547800000000, 0.0024370000000000 ] - [ 0.0010861000000000, 0.0025072600000000, 0.0024935900000000 ] - [ 0.0010720600000000, 0.0024846000000000, 0.0024638900000000 ] - [ 0.0001097500000000, -0.0080483600000000, -0.0001826200000000 ] - [ -0.0001667900000000, -0.0081223800000000, 0.0001352900000000 ] - [ 0.0000007900000000, -0.0082271300000000, 0.0000328600000000 ] - [ -0.0000130900000000, -0.0083105300000000, -0.0000822500000000 ] - [ -0.0023925700000000, -0.0020757900000000, 0.0013606200000000 ] - [ -0.0022746000000000, -0.0020287400000000, 0.0013759300000000 ] - [ -0.0022343800000000, -0.0020972300000000, 0.0013087800000000 ] - [ -0.0023873000000000, -0.0019589100000000, 0.0014631100000000 ] - [ -0.0012778100000000, 0.0026215900000000, -0.0025948700000000 ] - [ -0.0011235800000000, 0.0025417300000000, -0.0025067600000000 ] - [ -0.0011422800000000, 0.0025620000000000, -0.0024682100000000 ] - [ -0.0011515300000000, 0.0025487800000000, -0.0025754200000000 ] - [ 0.0021501300000000, 0.0019075400000000, -0.0014001000000000 ] - [ 0.0022668000000000, 0.0020212500000000, -0.0013648300000000 ] - [ 0.0022582500000000, 0.0019067100000000, -0.0015091600000000 ] - [ 0.0021345100000000, 0.0020211500000000, -0.0013792200000000 ] - [ -0.0000347700000000, 0.0082102800000000, 0.0000672400000000 ] - [ 0.0000173100000000, 0.0082703200000000, -0.0000109800000000 ] - [ 0.0000039800000000, 0.0081884800000000, -0.0000838900000000 ] - [ 0.0000045100000000, 0.0082766800000000, 0.0000130500000000 ] - [ -0.0023966400000000, 0.0022293700000000, 0.0013264800000000 ] - [ -0.0023700400000000, 0.0020100700000000, 0.0013983100000000 ] - [ -0.0022881100000000, 0.0020457800000000, 0.0013573800000000 ] - [ -0.0022991700000000, 0.0020254900000000, 0.0013658100000000 ] - [ -0.0002385200000000, 0.0071701200000000, 0.0007065800000000 ] - [ -0.0023576200000000, 0.0084903900000000, -0.0002558700000000 ] - [ -0.0001021600000000, 0.0066357700000000, 0.0001294400000000 ] - [ -0.0001007400000000, 0.0068888000000000, -0.0001430200000000 ] - [ -0.0009976800000000, -0.0101746400000000, -0.0018726700000000 ] - [ -0.0001229300000000, -0.0063672100000000, 0.0004526400000000 ] - [ -0.0001495800000000, -0.0069824300000000, 0.0001182300000000 ] - [ 0.0001102900000000, -0.0065056100000000, -0.0004487900000000 ] - [ 0.0000404200000000, 0.0067582700000000, -0.0000118600000000 ] - [ -0.0001080700000000, 0.0071915600000000, 0.0003808300000000 ] - [ 0.0000026800000000, 0.0068900100000000, -0.0000121100000000 ] - [ 0.0000873300000000, 0.0071163200000000, -0.0003866900000000 ] - [ -0.0012780700000000, -0.0053297500000000, -0.0003858300000000 ] - [ 0.0001747900000000, -0.0070745300000000, 0.0000577200000000 ] - [ -0.0000010600000000, -0.0069197500000000, -0.0000026900000000 ] - [ -0.0000144100000000, -0.0069420200000000, 0.0000041400000000 ] - [ 0.0001864400000000, 0.0003451900000000, -0.0001409400000000 ] - [ -0.0000578700000000, -0.0000575900000000, 0.0000429600000000 ] - [ 0.0001090500000000, 0.0003780600000000, -0.0002752700000000 ] - [ -0.0001674200000000, -0.0006384800000000, 0.0006823800000000 ] - [ 0.0055271700000000, 0.0057919600000000, 0.0020794500000000 ] - [ 0.0003805900000000, -0.0007679200000000, -0.0007990600000000 ] - [ 0.0000092000000000, 0.0000163700000000, -0.0000041500000000 ] - [ -0.0000184300000000, 0.0000390700000000, 0.0001553400000000 ] - [ -0.0002873100000000, 0.0060930000000000, 0.0066457100000000 ] - [ 0.0000489700000000, -0.0008235500000000, 0.0008440200000000 ] - [ 0.0003714000000000, -0.0002729700000000, 0.0009880700000000 ] - [ 0.0002305300000000, -0.0005601900000000, 0.0007147300000000 ] - [ -0.0003927100000000, 0.0006093200000000, -0.0009153200000000 ] - [ -0.0006360200000000, 0.0001416200000000, -0.0008695700000000 ] - [ -0.0005157500000000, 0.0005674300000000, -0.0007559600000000 ] - [ -0.0005073100000000, 0.0002815200000000, -0.0008349400000000 ] - [ 0.0004409000000000, 0.0000369500000000, 0.0006424000000000 ] - [ 0.0028276700000000, 0.0037311300000000, -0.0020258000000000 ] - [ 0.0003204900000000, 0.0004666900000000, 0.0007966400000000 ] - [ 0.0004235800000000, 0.0003218000000000, 0.0007240700000000 ] - [ -0.0004717500000000, 0.0018587400000000, -0.0009004400000000 ] - [ -0.0006899300000000, -0.0006030300000000, -0.0009070900000000 ] - [ -0.0004367400000000, -0.0004022100000000, -0.0008118900000000 ] - [ -0.0004197600000000, -0.0004209800000000, -0.0008083600000000 ] - [ -0.0000676100000000, 0.0001235300000000, 0.0000446900000000 ] - [ -0.0002356500000000, -0.0005443500000000, 0.0007691800000000 ] - [ 0.0000562200000000, 0.0000590600000000, -0.0000782800000000 ] - [ 0.0000048500000000, 0.0000192400000000, -0.0001103300000000 ] - [ -0.0001428100000000, 0.0001707800000000, -0.0000207000000000 ] - [ 0.0003093300000000, -0.0005797500000000, -0.0008074400000000 ] - [ -0.0000147400000000, 0.0000211800000000, 0.0000411600000000 ] - [ -0.0000337500000000, 0.0000572500000000, 0.0001278900000000 ] - [ 0.0010354800000000, -0.0001627000000000, 0.0010142600000000 ] - [ 0.0003341400000000, -0.0004882700000000, 0.0007969400000000 ] - [ 0.0004298100000000, -0.0003808900000000, 0.0008106000000000 ] - [ 0.0004690500000000, -0.0004224800000000, 0.0008335700000000 ] - [ -0.0005529300000000, 0.0001675100000000, -0.0008652000000000 ] - [ 0.0002019300000000, 0.0009747700000000, -0.0007372500000000 ] - [ -0.0001891600000000, 0.0004957100000000, -0.0007071500000000 ] - [ -0.0002721600000000, 0.0004868400000000, -0.0007475600000000 ] - [ 0.0002329900000000, 0.0005235400000000, 0.0006693500000000 ] - [ 0.0005642900000000, 0.0002760200000000, 0.0008211400000000 ] - [ 0.0003841700000000, 0.0004473300000000, 0.0008835100000000 ] - [ 0.0005365200000000, 0.0003249200000000, 0.0008901200000000 ] - [ -0.0002251500000000, -0.0002333300000000, -0.0007753200000000 ] - [ -0.0001426900000000, -0.0006912700000000, -0.0007311800000000 ] - [ -0.0003530800000000, -0.0003895500000000, -0.0007348300000000 ] - [ -0.0001903100000000, -0.0005606500000000, -0.0007203700000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009689600000000, -0.0021791100000000, 0.0027054100000000 ] - [ 0.0010987900000000, -0.0026576500000000, 0.0023345600000000 ] - [ 0.0009967900000000, -0.0024911800000000, 0.0023286000000000 ] - [ 0.0010763800000000, -0.0024955800000000, 0.0025300900000000 ] - [ -0.0010227100000000, -0.0026203900000000, -0.0027607200000000 ] - [ -0.0014581100000000, -0.0027965400000000, -0.0025790400000000 ] - [ -0.0011355000000000, -0.0025336700000000, -0.0025087300000000 ] - [ -0.0011462900000000, -0.0025522200000000, -0.0024997800000000 ] - [ 0.0059049900000000, 0.0213374900000000, 0.0010567700000000 ] - [ 0.0021500200000000, -0.0021210600000000, -0.0013221200000000 ] - [ 0.0022331200000000, -0.0019861800000000, -0.0013925000000000 ] - [ 0.0022354500000000, -0.0019834200000000, -0.0013912200000000 ] - [ 0.0007967700000000, -0.0021800300000000, 0.0027948800000000 ] - [ 0.0012592700000000, -0.0018362700000000, 0.0020375600000000 ] - [ 0.0010855200000000, 0.0025058100000000, 0.0025107800000000 ] - [ 0.0010773300000000, 0.0024972800000000, 0.0025030400000000 ] - [ 0.0001959600000000, -0.0078674500000000, 0.0000637700000000 ] - [ -0.0000502400000000, -0.0083810100000000, -0.0000161100000000 ] - [ 0.0000009400000000, -0.0082632700000000, 0.0000004600000000 ] - [ 0.0000035000000000, -0.0082874100000000, -0.0000010400000000 ] - [ -0.0024440800000000, -0.0021455900000000, 0.0016188200000000 ] - [ -0.0023885100000000, -0.0021447200000000, 0.0013179000000000 ] - [ -0.0022874800000000, -0.0020273500000000, 0.0013636500000000 ] - [ -0.0023239900000000, -0.0020277900000000, 0.0013882500000000 ] - [ -0.0011158500000000, 0.0035208900000000, -0.0024167700000000 ] - [ -0.0011457000000000, 0.0024537400000000, -0.0025918100000000 ] - [ -0.0011459100000000, 0.0025495000000000, -0.0025339500000000 ] - [ -0.0011473700000000, 0.0025445900000000, -0.0025095300000000 ] - [ 0.0022639200000000, 0.0020172500000000, -0.0014882900000000 ] - [ 0.0020144700000000, 0.0018836000000000, -0.0013936600000000 ] - [ 0.0021883300000000, 0.0020167600000000, -0.0013459700000000 ] - [ 0.0022960800000000, 0.0018857500000000, -0.0012919100000000 ] - [ 0.0001742600000000, 0.0091769700000000, 0.0002476800000000 ] - [ -0.0000912500000000, 0.0080968700000000, -0.0000060900000000 ] - [ 0.0000402700000000, 0.0082423100000000, -0.0000012500000000 ] - [ -0.0000087900000000, 0.0082497100000000, 0.0000159100000000 ] - [ -0.0027035800000000, 0.0035781600000000, 0.0016451100000000 ] - [ -0.0022688600000000, 0.0018550500000000, 0.0014390200000000 ] - [ -0.0022886500000000, 0.0020101300000000, 0.0013820100000000 ] - [ -0.0022851900000000, 0.0020142700000000, 0.0013931800000000 ] - [ 0.0010972800000000, -0.0025163300000000, 0.0024652900000000 ] - [ 0.0012232900000000, -0.0026236900000000, 0.0025137600000000 ] - [ 0.0011450400000000, -0.0025393300000000, 0.0026185000000000 ] - [ 0.0011350000000000, -0.0025596900000000, 0.0024974900000000 ] - [ -0.0012223800000000, -0.0021426300000000, -0.0027287400000000 ] - [ -0.0010088300000000, -0.0025892200000000, -0.0024023500000000 ] - [ -0.0010900000000000, -0.0025077500000000, -0.0024823300000000 ] - [ -0.0010623200000000, -0.0024725600000000, -0.0024634100000000 ] - [ 0.0023231300000000, -0.0020231500000000, -0.0014490100000000 ] - [ 0.0022810400000000, -0.0020223700000000, -0.0013713400000000 ] - [ 0.0023055000000000, -0.0020308100000000, -0.0013649800000000 ] - [ 0.0022845900000000, -0.0020309200000000, -0.0013556500000000 ] - [ 0.0011802500000000, 0.0026167400000000, 0.0024438800000000 ] - [ 0.0011950200000000, 0.0024935200000000, 0.0025750300000000 ] - [ 0.0011357800000000, 0.0025415500000000, 0.0025192900000000 ] - [ 0.0011493500000000, 0.0025632500000000, 0.0025488500000000 ] - [ -0.0001096600000000, -0.0084672100000000, 0.0001838500000000 ] - [ 0.0001663800000000, -0.0083942800000000, -0.0001355700000000 ] - [ -0.0000008500000000, -0.0082911300000000, -0.0000321100000000 ] - [ 0.0000126300000000, -0.0082048900000000, 0.0000824200000000 ] - [ -0.0021221100000000, -0.0019238500000000, 0.0014200500000000 ] - [ -0.0022445300000000, -0.0019715200000000, 0.0014056200000000 ] - [ -0.0022790600000000, -0.0019030400000000, 0.0014709000000000 ] - [ -0.0021293800000000, -0.0020419700000000, 0.0013183300000000 ] - [ -0.0009438300000000, 0.0024311100000000, -0.0024137700000000 ] - [ -0.0010994100000000, 0.0025103800000000, -0.0025046200000000 ] - [ -0.0010792000000000, 0.0024925600000000, -0.0025424100000000 ] - [ -0.0010709300000000, 0.0025028400000000, -0.0024348100000000 ] - [ 0.0023645200000000, 0.0020930500000000, -0.0013803200000000 ] - [ 0.0022509700000000, 0.0019768200000000, -0.0014185400000000 ] - [ 0.0022601100000000, 0.0020919400000000, -0.0012729900000000 ] - [ 0.0023825300000000, 0.0019767100000000, -0.0014034400000000 ] - [ 0.0000344800000000, 0.0083051500000000, -0.0000676600000000 ] - [ -0.0000175400000000, 0.0082455800000000, 0.0000104400000000 ] - [ -0.0000042600000000, 0.0083280600000000, 0.0000828900000000 ] - [ -0.0000047400000000, 0.0082381900000000, -0.0000137000000000 ] - [ -0.0021270400000000, 0.0017678000000000, 0.0014598400000000 ] - [ -0.0021484800000000, 0.0019869700000000, 0.0013841000000000 ] - [ -0.0022285300000000, 0.0019515500000000, 0.0014238500000000 ] - [ -0.0022197200000000, 0.0019712300000000, 0.0014165800000000 ] - [ 0.0002462000000000, 0.0065279500000000, -0.0007200600000000 ] - [ 0.0023517100000000, 0.0052124300000000, 0.0002519200000000 ] - [ 0.0001030600000000, 0.0070722200000000, -0.0001309300000000 ] - [ 0.0001003600000000, 0.0068147800000000, 0.0001396700000000 ] - [ 0.0009634600000000, -0.0035356200000000, 0.0018907800000000 ] - [ 0.0001250400000000, -0.0073327900000000, -0.0004532600000000 ] - [ 0.0001488700000000, -0.0067177000000000, -0.0001179000000000 ] - [ -0.0001089400000000, -0.0071968300000000, 0.0004474600000000 ] - [ -0.0000421400000000, 0.0069447700000000, 0.0000108800000000 ] - [ 0.0001076400000000, 0.0065146400000000, -0.0003793200000000 ] - [ -0.0000015600000000, 0.0068117200000000, 0.0000104100000000 ] - [ -0.0000866400000000, 0.0065855600000000, 0.0003841000000000 ] - [ 0.0012670600000000, -0.0083539400000000, 0.0003820700000000 ] - [ -0.0001765400000000, -0.0066254500000000, -0.0000571500000000 ] - [ 0.0000007200000000, -0.0067853100000000, 0.0000023000000000 ] - [ 0.0000136100000000, -0.0067624100000000, -0.0000041500000000 ] - [ -0.0001882300000000, -0.0003465300000000, 0.0001415000000000 ] - [ 0.0000582700000000, 0.0000560300000000, -0.0000413600000000 ] - [ -0.0001106500000000, -0.0003789600000000, 0.0002753500000000 ] - [ 0.0001693400000000, 0.0006377100000000, -0.0006832100000000 ] - [ -0.0053658600000000, -0.0057145600000000, -0.0020285900000000 ] - [ -0.0003835000000000, 0.0007684700000000, 0.0007998200000000 ] - [ -0.0000093400000000, -0.0000157000000000, 0.0000042500000000 ] - [ 0.0000168100000000, -0.0000381900000000, -0.0001528400000000 ] - [ 0.0010891100000000, -0.0069980500000000, -0.0051849500000000 ] - [ 0.0006984800000000, -0.0000224800000000, 0.0007564200000000 ] - [ 0.0003741800000000, -0.0005761400000000, 0.0006082300000000 ] - [ 0.0005156900000000, -0.0002878100000000, 0.0008825500000000 ] - [ -0.0003587000000000, 0.0002365100000000, -0.0006853200000000 ] - [ -0.0001183200000000, 0.0007001700000000, -0.0007319900000000 ] - [ -0.0002362400000000, 0.0002764100000000, -0.0008443600000000 ] - [ -0.0002462700000000, 0.0005609100000000, -0.0007648500000000 ] - [ 0.0003038900000000, 0.0008096000000000, 0.0009529400000000 ] - [ -0.0021149100000000, -0.0030142700000000, 0.0037889600000000 ] - [ 0.0004280900000000, 0.0003804700000000, 0.0008012800000000 ] - [ 0.0003272300000000, 0.0005227900000000, 0.0008758400000000 ] - [ -0.0003735100000000, -0.0026258000000000, -0.0007373300000000 ] - [ -0.0000603600000000, -0.0002383300000000, -0.0006929600000000 ] - [ -0.0003183000000000, -0.0004383600000000, -0.0007888100000000 ] - [ -0.0003346900000000, -0.0004220400000000, -0.0007920900000000 ] - [ 0.0000666400000000, -0.0001260000000000, -0.0000426500000000 ] - [ 0.0002349300000000, 0.0005444200000000, -0.0007694600000000 ] - [ -0.0000569800000000, -0.0000603300000000, 0.0000785100000000 ] - [ -0.0000041300000000, -0.0000187600000000, 0.0001103200000000 ] - [ 0.0001429400000000, -0.0001725500000000, 0.0000189000000000 ] - [ -0.0003076600000000, 0.0005802800000000, 0.0008069300000000 ] - [ 0.0000145400000000, -0.0000220700000000, -0.0000423700000000 ] - [ 0.0000332900000000, -0.0000571800000000, -0.0001263800000000 ] - [ -0.0002822400000000, -0.0006849400000000, 0.0005848300000000 ] - [ 0.0004207400000000, -0.0003540200000000, 0.0008039100000000 ] - [ 0.0003239300000000, -0.0004619700000000, 0.0007905200000000 ] - [ 0.0002860500000000, -0.0004189300000000, 0.0007672300000000 ] - [ -0.0001900200000000, 0.0006851200000000, -0.0007307900000000 ] - [ -0.0009506400000000, -0.0001274800000000, -0.0008615100000000 ] - [ -0.0005585900000000, 0.0003512000000000, -0.0008914400000000 ] - [ -0.0004764900000000, 0.0003584300000000, -0.0008503900000000 ] - [ 0.0005212800000000, 0.0003178600000000, 0.0009312200000000 ] - [ 0.0001896200000000, 0.0005667500000000, 0.0007788300000000 ] - [ 0.0003668300000000, 0.0003982700000000, 0.0007171100000000 ] - [ 0.0002165000000000, 0.0005175100000000, 0.0007120500000000 ] - [ -0.0005237700000000, -0.0006141800000000, -0.0008213300000000 ] - [ -0.0006069100000000, -0.0001504700000000, -0.0008685000000000 ] - [ -0.0003927200000000, -0.0004582900000000, -0.0008633800000000 ] - [ -0.0005583800000000, -0.0002854100000000, -0.0008776300000000 ]- atom: 9 displacement: [ -0.0031522977635148, 0.0000000000000000, 0.0094901537822176 ] forces: - [ 0.0009786500000000, -0.0023283600000000, 0.0030133600000000 ] - [ 0.0010921500000000, -0.0026579500000000, 0.0024541000000000 ] - [ 0.0009608200000000, -0.0026476400000000, 0.0029319600000000 ] - [ 0.0011090500000000, -0.0024946600000000, 0.0025025000000000 ] - [ -0.0011400600000000, -0.0024798000000000, -0.0026853400000000 ] - [ -0.0015283500000000, -0.0027454200000000, -0.0026452800000000 ] - [ -0.0011238200000000, -0.0025380600000000, -0.0024543500000000 ] - [ -0.0010994200000000, -0.0025116400000000, -0.0024490100000000 ] - [ 0.0166519700000000, -0.0028616800000000, -0.0297594800000000 ] - [ 0.0021973700000000, -0.0020988900000000, -0.0014158800000000 ] - [ 0.0022437500000000, -0.0020046700000000, -0.0013315300000000 ] - [ 0.0022575700000000, -0.0020048500000000, -0.0013476700000000 ] - [ 0.0013631100000000, 0.0021223500000000, 0.0019574200000000 ] - [ 0.0013940900000000, 0.0029902400000000, 0.0015329100000000 ] - [ 0.0010950200000000, 0.0025202500000000, 0.0025489600000000 ] - [ 0.0010952500000000, 0.0025169000000000, 0.0025648200000000 ] - [ 0.0000035600000000, -0.0082180200000000, 0.0000064700000000 ] - [ -0.0000008500000000, -0.0082615400000000, -0.0000090200000000 ] - [ -0.0000053900000000, -0.0082605900000000, 0.0000286900000000 ] - [ 0.0000046500000000, -0.0082724000000000, 0.0000171300000000 ] - [ -0.0021636400000000, -0.0020272200000000, 0.0013564300000000 ] - [ -0.0018073400000000, -0.0017217200000000, 0.0014758000000000 ] - [ -0.0022691200000000, -0.0019830800000000, 0.0014375800000000 ] - [ -0.0022995800000000, -0.0020157700000000, 0.0014276700000000 ] - [ 0.0013319500000000, 0.0025254800000000, 0.0012264500000000 ] - [ -0.0011010300000000, 0.0025249200000000, -0.0025534200000000 ] - [ -0.0011273400000000, 0.0025266300000000, -0.0024598400000000 ] - [ -0.0011351000000000, 0.0025279500000000, -0.0024726500000000 ] - [ 0.0022936700000000, 0.0020618400000000, -0.0013960900000000 ] - [ 0.0020999800000000, 0.0020808900000000, -0.0011424600000000 ] - [ 0.0022702200000000, 0.0019035200000000, -0.0014021000000000 ] - [ 0.0022019200000000, 0.0020793300000000, -0.0011073500000000 ] - [ 0.0022151300000000, 0.0083354500000000, 0.0026644700000000 ] - [ 0.0000441300000000, 0.0081380300000000, 0.0000336100000000 ] - [ -0.0000342000000000, 0.0082575100000000, 0.0000546200000000 ] - [ 0.0000050800000000, 0.0082410400000000, 0.0000212300000000 ] - [ -0.0085088700000000, 0.0015975100000000, 0.0030019100000000 ] - [ -0.0022458100000000, 0.0019486000000000, 0.0013378400000000 ] - [ -0.0022599600000000, 0.0019969900000000, 0.0014549800000000 ] - [ -0.0022606100000000, 0.0019873300000000, 0.0014353400000000 ] - [ 0.0010638100000000, -0.0024773800000000, 0.0024642200000000 ] - [ 0.0012642800000000, -0.0026279500000000, 0.0025423300000000 ] - [ 0.0010971900000000, -0.0025148200000000, 0.0025179900000000 ] - [ 0.0011140500000000, -0.0024917900000000, 0.0025070900000000 ] - [ -0.0010635600000000, -0.0023741900000000, -0.0026844500000000 ] - [ -0.0010920400000000, -0.0026214200000000, -0.0024071500000000 ] - [ -0.0011088700000000, -0.0025211800000000, -0.0024521600000000 ] - [ -0.0011123800000000, -0.0025157500000000, -0.0024577300000000 ] - [ 0.0022596700000000, -0.0020114100000000, -0.0014268200000000 ] - [ 0.0021058600000000, -0.0019233200000000, -0.0014746400000000 ] - [ 0.0022838800000000, -0.0020246500000000, -0.0013455800000000 ] - [ 0.0022829200000000, -0.0020087700000000, -0.0013453900000000 ] - [ 0.0009933900000000, 0.0024699800000000, 0.0024254300000000 ] - [ 0.0011232100000000, 0.0025286200000000, 0.0024598400000000 ] - [ 0.0011287000000000, 0.0025359400000000, 0.0025463900000000 ] - [ 0.0011256700000000, 0.0025361900000000, 0.0025551500000000 ] - [ -0.0000977500000000, -0.0082521700000000, 0.0000110700000000 ] - [ -0.0002343700000000, -0.0078344400000000, -0.0002278200000000 ] - [ -0.0000104800000000, -0.0082761600000000, 0.0000152900000000 ] - [ -0.0000008800000000, -0.0082259700000000, 0.0000884800000000 ] - [ -0.0022866600000000, -0.0020135500000000, 0.0014600800000000 ] - [ -0.0022648700000000, -0.0019912300000000, 0.0013547700000000 ] - [ -0.0022994700000000, -0.0019154700000000, 0.0015431600000000 ] - [ -0.0021765300000000, -0.0021111600000000, 0.0013062000000000 ] - [ -0.0011158900000000, 0.0024733900000000, -0.0025874800000000 ] - [ -0.0011732900000000, 0.0025719800000000, -0.0024146900000000 ] - [ -0.0010935000000000, 0.0025752100000000, -0.0025565000000000 ] - [ -0.0011196200000000, 0.0025191900000000, -0.0023787100000000 ] - [ 0.0024235100000000, 0.0021109100000000, -0.0013340100000000 ] - [ 0.0022208600000000, 0.0019488600000000, -0.0014193000000000 ] - [ 0.0022428700000000, 0.0019753200000000, -0.0013933600000000 ] - [ 0.0022610100000000, 0.0019762900000000, -0.0014057100000000 ] - [ -0.0000152200000000, 0.0082932700000000, -0.0000391900000000 ] - [ -0.0000051900000000, 0.0082665400000000, -0.0000010100000000 ] - [ 0.0000229700000000, 0.0082345300000000, 0.0000009600000000 ] - [ 0.0000026000000000, 0.0082508900000000, 0.0000215500000000 ] - [ -0.0025225300000000, 0.0019765200000000, 0.0017417700000000 ] - [ -0.0022054000000000, 0.0020411600000000, 0.0011056400000000 ] - [ -0.0022424700000000, 0.0019764500000000, 0.0014463400000000 ] - [ -0.0022457600000000, 0.0019873600000000, 0.0014466900000000 ] - [ 0.0005719400000000, 0.0060473800000000, -0.0011071500000000 ] - [ 0.0025774600000000, 0.0055985700000000, 0.0005813200000000 ] - [ -0.0000955000000000, 0.0067384200000000, 0.0003051100000000 ] - [ -0.0001067600000000, 0.0069362200000000, 0.0000911600000000 ] - [ -0.0086249100000000, -0.0090598800000000, 0.0009514900000000 ] - [ 0.0001136100000000, -0.0070238700000000, -0.0004176600000000 ] - [ 0.0000553200000000, -0.0067530700000000, 0.0001126000000000 ] - [ -0.0000991600000000, -0.0071096900000000, 0.0005235800000000 ] - [ -0.0002081800000000, 0.0066980000000000, -0.0001465000000000 ] - [ -0.0001305100000000, 0.0067619100000000, -0.0000754400000000 ] - [ 0.0001323400000000, 0.0070144100000000, 0.0000742800000000 ] - [ 0.0001188900000000, 0.0068768300000000, 0.0001075400000000 ] - [ -0.0001981400000000, -0.0069105500000000, 0.0004098000000000 ] - [ -0.0000118200000000, -0.0068646400000000, -0.0002811800000000 ] - [ 0.0000072300000000, -0.0068282200000000, 0.0001037500000000 ] - [ 0.0000036200000000, -0.0067871500000000, 0.0001625800000000 ] - [ 0.0002406500000000, 0.0003912400000000, -0.0003682200000000 ] - [ 0.0000606500000000, -0.0001998500000000, 0.0000214200000000 ] - [ -0.0000754300000000, -0.0002808800000000, 0.0000221500000000 ] - [ 0.0001146600000000, 0.0005867300000000, -0.0007970400000000 ] - [ -0.0005159400000000, 0.0013149100000000, 0.0034783200000000 ] - [ -0.0003196000000000, 0.0004038000000000, 0.0010793800000000 ] - [ 0.0000789700000000, -0.0001069000000000, -0.0002547500000000 ] - [ 0.0000899300000000, -0.0001405000000000, -0.0003086500000000 ] - [ -0.0021168900000000, 0.0052975300000000, 0.0103449900000000 ] - [ 0.0005002800000000, -0.0002815100000000, 0.0008752900000000 ] - [ 0.0003488100000000, -0.0005260900000000, 0.0005698400000000 ] - [ 0.0004519400000000, -0.0003291600000000, 0.0007699900000000 ] - [ 0.0000836400000000, 0.0003194500000000, -0.0009423700000000 ] - [ -0.0001050100000000, 0.0006179000000000, -0.0008228300000000 ] - [ -0.0006144200000000, 0.0004607300000000, -0.0010708700000000 ] - [ -0.0005347500000000, 0.0002270000000000, -0.0009715300000000 ] - [ 0.0000837800000000, 0.0006869400000000, 0.0008363200000000 ] - [ -0.0028112600000000, -0.0015873800000000, 0.0056069400000000 ] - [ 0.0003353700000000, 0.0004833200000000, 0.0007255300000000 ] - [ 0.0004915900000000, 0.0003436100000000, 0.0006342200000000 ] - [ -0.0012591400000000, -0.0005675000000000, 0.0015500600000000 ] - [ -0.0003627100000000, -0.0004627700000000, -0.0005156600000000 ] - [ -0.0003631200000000, -0.0004076800000000, -0.0008977200000000 ] - [ -0.0003896700000000, -0.0003999100000000, -0.0008760100000000 ] - [ -0.0002164100000000, -0.0000932800000000, 0.0000445700000000 ] - [ 0.0001222600000000, 0.0000577700000000, -0.0000985900000000 ] - [ -0.0000119700000000, 0.0000421700000000, -0.0000971600000000 ] - [ 0.0000830900000000, 0.0000330400000000, -0.0000667400000000 ] - [ 0.0003050300000000, 0.0001460600000000, 0.0002885600000000 ] - [ -0.0000890900000000, 0.0000638000000000, 0.0000688600000000 ] - [ 0.0000384700000000, -0.0001058900000000, -0.0002095000000000 ] - [ 0.0000118100000000, -0.0000554300000000, -0.0001735400000000 ] - [ 0.0003961500000000, -0.0003987600000000, 0.0008508900000000 ] - [ 0.0004903800000000, -0.0004198200000000, 0.0008447200000000 ] - [ 0.0003076700000000, -0.0004996000000000, 0.0007291900000000 ] - [ 0.0002815000000000, -0.0004082100000000, 0.0007148200000000 ] - [ -0.0001054200000000, 0.0007840600000000, -0.0005820300000000 ] - [ -0.0013416000000000, -0.0002403500000000, -0.0010349500000000 ] - [ -0.0003061400000000, 0.0004795200000000, -0.0008201400000000 ] - [ -0.0003598400000000, 0.0004091600000000, -0.0008697800000000 ] - [ 0.0005126100000000, 0.0003121700000000, 0.0009191900000000 ] - [ 0.0004067300000000, 0.0004232000000000, 0.0008754100000000 ] - [ 0.0002880000000000, 0.0004700000000000, 0.0007331100000000 ] - [ 0.0003147900000000, 0.0004617600000000, 0.0007268900000000 ] - [ 0.0004059100000000, -0.0007509700000000, -0.0003703800000000 ] - [ -0.0004624900000000, -0.0004080100000000, -0.0007887600000000 ] - [ -0.0003795400000000, -0.0004412200000000, -0.0009326200000000 ] - [ -0.0005380500000000, -0.0003035400000000, -0.0008996700000000 ]- atom: 9 displacement: [ 0.0031522977635148, 0.0000000000000000, -0.0094901537822176 ] forces: - [ 0.0012434900000000, -0.0027251200000000, 0.0020012700000000 ] - [ 0.0011297500000000, -0.0023947600000000, 0.0025567000000000 ] - [ 0.0012636900000000, -0.0024079500000000, 0.0020754000000000 ] - [ 0.0011143000000000, -0.0025578500000000, 0.0025088900000000 ] - [ -0.0010832100000000, -0.0025668300000000, -0.0023275600000000 ] - [ -0.0006944400000000, -0.0023033600000000, -0.0023689900000000 ] - [ -0.0010975600000000, -0.0025099100000000, -0.0025599700000000 ] - [ -0.0011222800000000, -0.0025369700000000, -0.0025646000000000 ] - [ -0.0122662400000000, -0.0005344800000000, 0.0272636800000000 ] - [ 0.0023217800000000, -0.0018987000000000, -0.0013677200000000 ] - [ 0.0022744100000000, -0.0019925000000000, -0.0014519700000000 ] - [ 0.0022553200000000, -0.0019925700000000, -0.0014332600000000 ] - [ 0.0008573500000000, 0.0029118900000000, 0.0030556900000000 ] - [ 0.0008262500000000, 0.0020807800000000, 0.0034811300000000 ] - [ 0.0011260900000000, 0.0025300100000000, 0.0024627300000000 ] - [ 0.0011277500000000, 0.0025317500000000, 0.0024463300000000 ] - [ -0.0000031000000000, -0.0082967500000000, -0.0000063600000000 ] - [ 0.0000008800000000, -0.0082552700000000, 0.0000094700000000 ] - [ 0.0000049200000000, -0.0082548900000000, -0.0000286000000000 ] - [ -0.0000046300000000, -0.0082430800000000, -0.0000172400000000 ] - [ -0.0023527800000000, -0.0019712600000000, 0.0014259800000000 ] - [ -0.0027131800000000, -0.0022767100000000, 0.0013077500000000 ] - [ -0.0022499500000000, -0.0020147900000000, 0.0013472700000000 ] - [ -0.0022213700000000, -0.0019836000000000, 0.0013568800000000 ] - [ -0.0035977200000000, 0.0025177200000000, -0.0062866000000000 ] - [ -0.0011214200000000, 0.0025272000000000, -0.0024600000000000 ] - [ -0.0010945500000000, 0.0025248400000000, -0.0025518500000000 ] - [ -0.0010869800000000, 0.0025227600000000, -0.0025406500000000 ] - [ 0.0022260100000000, 0.0019394800000000, -0.0013866400000000 ] - [ 0.0024253200000000, 0.0019162400000000, -0.0016413400000000 ] - [ 0.0022440800000000, 0.0020972800000000, -0.0013787100000000 ] - [ 0.0023219000000000, 0.0019252500000000, -0.0016751600000000 ] - [ -0.0021768900000000, 0.0081690600000000, -0.0026327100000000 ] - [ -0.0000433100000000, 0.0083794800000000, -0.0000339000000000 ] - [ 0.0000340500000000, 0.0082566600000000, -0.0000556600000000 ] - [ -0.0000045000000000, 0.0082772300000000, -0.0000225600000000 ] - [ 0.0039045300000000, 0.0023841000000000, -0.0002165500000000 ] - [ -0.0022715100000000, 0.0020465500000000, 0.0014450100000000 ] - [ -0.0022596000000000, 0.0019985300000000, 0.0013280900000000 ] - [ -0.0022554500000000, 0.0020081400000000, 0.0013466300000000 ] - [ 0.0011577900000000, -0.0025739300000000, 0.0025469200000000 ] - [ 0.0009583700000000, -0.0024237300000000, 0.0024675100000000 ] - [ 0.0011251300000000, -0.0025366000000000, 0.0024941500000000 ] - [ 0.0011083700000000, -0.0025594900000000, 0.0025031200000000 ] - [ -0.0011572900000000, -0.0026754300000000, -0.0023280600000000 ] - [ -0.0011296200000000, -0.0024280700000000, -0.0026052800000000 ] - [ -0.0011125600000000, -0.0025282600000000, -0.0025587400000000 ] - [ -0.0011092200000000, -0.0025342800000000, -0.0025527800000000 ] - [ 0.0022643700000000, -0.0019848900000000, -0.0013603800000000 ] - [ 0.0024131100000000, -0.0020725200000000, -0.0013092200000000 ] - [ 0.0022356500000000, -0.0019711800000000, -0.0014402700000000 ] - [ 0.0022369300000000, -0.0019871500000000, -0.0014394200000000 ] - [ 0.0012280300000000, 0.0025784200000000, 0.0025855400000000 ] - [ 0.0010983800000000, 0.0025193300000000, 0.0025526100000000 ] - [ 0.0010931900000000, 0.0025120800000000, 0.0024642600000000 ] - [ 0.0010954700000000, 0.0025114400000000, 0.0024570500000000 ] - [ 0.0000968700000000, -0.0082640200000000, -0.0000108100000000 ] - [ 0.0002350300000000, -0.0086820600000000, 0.0002229100000000 ] - [ 0.0000099600000000, -0.0082412300000000, -0.0000143900000000 ] - [ 0.0000009600000000, -0.0082889400000000, -0.0000888900000000 ] - [ -0.0022310900000000, -0.0019864000000000, 0.0013221100000000 ] - [ -0.0022554400000000, -0.0020091600000000, 0.0014273000000000 ] - [ -0.0022174200000000, -0.0020854000000000, 0.0012390100000000 ] - [ -0.0023424400000000, -0.0018896000000000, 0.0014770700000000 ] - [ -0.0011064000000000, 0.0025786400000000, -0.0024244300000000 ] - [ -0.0010492900000000, 0.0024807400000000, -0.0025968100000000 ] - [ -0.0011273200000000, 0.0024795800000000, -0.0024547000000000 ] - [ -0.0011032500000000, 0.0025322900000000, -0.0026305200000000 ] - [ 0.0020953600000000, 0.0018883900000000, -0.0014489700000000 ] - [ 0.0022986800000000, 0.0020493500000000, -0.0013652700000000 ] - [ 0.0022773200000000, 0.0020241500000000, -0.0013902300000000 ] - [ 0.0022574300000000, 0.0020212900000000, -0.0013785200000000 ] - [ 0.0000155400000000, 0.0082229100000000, 0.0000378000000000 ] - [ 0.0000052500000000, 0.0082487800000000, 0.0000001900000000 ] - [ -0.0000234400000000, 0.0082821900000000, -0.0000021000000000 ] - [ -0.0000028600000000, 0.0082642300000000, -0.0000224700000000 ] - [ -0.0019971500000000, 0.0020216600000000, 0.0010432500000000 ] - [ -0.0023131900000000, 0.0019563500000000, 0.0016759900000000 ] - [ -0.0022744100000000, 0.0020213600000000, 0.0013351300000000 ] - [ -0.0022745500000000, 0.0020093700000000, 0.0013363700000000 ] - [ -0.0005685300000000, 0.0076576400000000, 0.0011013600000000 ] - [ -0.0025862400000000, 0.0081075200000000, -0.0005775900000000 ] - [ 0.0000945900000000, 0.0069692300000000, -0.0003052800000000 ] - [ 0.0001057800000000, 0.0067694100000000, -0.0000957800000000 ] - [ 0.0087413000000000, -0.0046622900000000, -0.0009792800000000 ] - [ -0.0001131600000000, -0.0066770100000000, 0.0004162700000000 ] - [ -0.0000564100000000, -0.0069462600000000, -0.0001094200000000 ] - [ 0.0001006600000000, -0.0065938000000000, -0.0005259400000000 ] - [ 0.0002033700000000, 0.0070023000000000, 0.0001434600000000 ] - [ 0.0001306000000000, 0.0069451700000000, 0.0000760000000000 ] - [ -0.0001318900000000, 0.0066869700000000, -0.0000746600000000 ] - [ -0.0001181500000000, 0.0068261200000000, -0.0001097600000000 ] - [ 0.0001947900000000, -0.0067868300000000, -0.0004123000000000 ] - [ 0.0000112800000000, -0.0068395500000000, 0.0002809800000000 ] - [ -0.0000074400000000, -0.0068787200000000, -0.0001044500000000 ] - [ -0.0000038100000000, -0.0069190800000000, -0.0001623800000000 ] - [ -0.0002415800000000, -0.0003895500000000, 0.0003658700000000 ] - [ -0.0000605600000000, 0.0001980300000000, -0.0000185700000000 ] - [ 0.0000740200000000, 0.0002796400000000, -0.0000262200000000 ] - [ -0.0001116100000000, -0.0005882000000000, 0.0007953100000000 ] - [ 0.0004531400000000, -0.0013571700000000, -0.0034911000000000 ] - [ 0.0003181700000000, -0.0004029100000000, -0.0010819100000000 ] - [ -0.0000786000000000, 0.0001077500000000, 0.0002536700000000 ] - [ -0.0000909600000000, 0.0001411500000000, 0.0003113600000000 ] - [ 0.0030359100000000, -0.0064340000000000, -0.0091193100000000 ] - [ 0.0002495200000000, -0.0005621800000000, 0.0007238300000000 ] - [ 0.0003963100000000, -0.0003225400000000, 0.0010242900000000 ] - [ 0.0002926000000000, -0.0005208900000000, 0.0008263100000000 ] - [ -0.0008283900000000, 0.0005249400000000, -0.0006617800000000 ] - [ -0.0006494700000000, 0.0002241300000000, -0.0007795700000000 ] - [ -0.0001374500000000, 0.0003823800000000, -0.0005281800000000 ] - [ -0.0002184600000000, 0.0006158700000000, -0.0006286700000000 ] - [ 0.0006617700000000, 0.0001585800000000, 0.0007609200000000 ] - [ 0.0035211200000000, 0.0022289100000000, -0.0038021000000000 ] - [ 0.0004128900000000, 0.0003640700000000, 0.0008717600000000 ] - [ 0.0002603100000000, 0.0004998300000000, 0.0009630900000000 ] - [ 0.0005302900000000, -0.0002996400000000, -0.0031443000000000 ] - [ -0.0003903300000000, -0.0003806400000000, -0.0010847600000000 ] - [ -0.0003919200000000, -0.0004328600000000, -0.0007041400000000 ] - [ -0.0003659600000000, -0.0004426000000000, -0.0007250000000000 ] - [ 0.0002168900000000, 0.0000916000000000, -0.0000439300000000 ] - [ -0.0001226600000000, -0.0000578700000000, 0.0000964200000000 ] - [ 0.0000117300000000, -0.0000425600000000, 0.0000960800000000 ] - [ -0.0000820400000000, -0.0000330000000000, 0.0000661100000000 ] - [ -0.0003034100000000, -0.0001450400000000, -0.0002865500000000 ] - [ 0.0000897100000000, -0.0000629400000000, -0.0000668500000000 ] - [ -0.0000382400000000, 0.0001047100000000, 0.0002075500000000 ] - [ -0.0000118500000000, 0.0000551600000000, 0.0001741600000000 ] - [ 0.0003548800000000, -0.0004472200000000, 0.0007474700000000 ] - [ 0.0002648700000000, -0.0004222200000000, 0.0007558400000000 ] - [ 0.0004462700000000, -0.0003430800000000, 0.0008716800000000 ] - [ 0.0004742300000000, -0.0004331700000000, 0.0008855100000000 ] - [ -0.0006379600000000, 0.0000662200000000, -0.0010173100000000 ] - [ 0.0005885100000000, 0.0010865400000000, -0.0005637700000000 ] - [ -0.0004403100000000, 0.0003688100000000, -0.0007791200000000 ] - [ -0.0003881900000000, 0.0004360100000000, -0.0007288500000000 ] - [ 0.0002437200000000, 0.0005285400000000, 0.0006819000000000 ] - [ 0.0003470600000000, 0.0004197200000000, 0.0007245500000000 ] - [ 0.0004639000000000, 0.0003750600000000, 0.0008672100000000 ] - [ 0.0004382300000000, 0.0003803200000000, 0.0008745900000000 ] - [ -0.0011541300000000, -0.0000999900000000, -0.0012267700000000 ] - [ -0.0002872900000000, -0.0004349000000000, -0.0008100800000000 ] - [ -0.0003649300000000, -0.0004070500000000, -0.0006658700000000 ] - [ -0.0002079400000000, -0.0005444000000000, -0.0006982900000000 ]- atom: 17 displacement: [ 0.0099999999871464, 0.0000000000000000, -0.0000005070228627 ] forces: - [ 0.0011014000000000, -0.0025385300000000, 0.0025141800000000 ] - [ 0.0010924600000000, -0.0025118900000000, 0.0025076000000000 ] - [ 0.0011680000000000, -0.0025564300000000, 0.0025149600000000 ] - [ 0.0011048000000000, -0.0025217600000000, 0.0024958300000000 ] - [ -0.0011017700000000, -0.0024768700000000, -0.0021582700000000 ] - [ -0.0013006900000000, -0.0024874900000000, -0.0024963000000000 ] - [ -0.0010688500000000, -0.0024631400000000, -0.0025438000000000 ] - [ -0.0011047500000000, -0.0025430600000000, -0.0024975100000000 ] - [ 0.0024446000000000, -0.0021938200000000, -0.0013274800000000 ] - [ 0.0022423800000000, -0.0019499300000000, -0.0013940600000000 ] - [ 0.0022707000000000, -0.0019996600000000, -0.0013931500000000 ] - [ 0.0022532400000000, -0.0020021300000000, -0.0013866200000000 ] - [ 0.0011124900000000, 0.0024691800000000, 0.0024436500000000 ] - [ 0.0010972500000000, 0.0024860200000000, 0.0025237500000000 ] - [ 0.0011160400000000, 0.0025297600000000, 0.0025094800000000 ] - [ 0.0011101300000000, 0.0025223700000000, 0.0024994100000000 ] - [ -0.0362889000000000, -0.0086179800000000, -0.0048055700000000 ] - [ 0.0000289400000000, -0.0082587000000000, -0.0000249100000000 ] - [ 0.0000044200000000, -0.0082579300000000, -0.0000256900000000 ] - [ 0.0000078100000000, -0.0082571600000000, 0.0000014200000000 ] - [ -0.0020287700000000, -0.0018318900000000, 0.0012202400000000 ] - [ -0.0021646500000000, -0.0021090100000000, 0.0013197000000000 ] - [ -0.0022466500000000, -0.0019867100000000, 0.0013953800000000 ] - [ -0.0022766400000000, -0.0020004600000000, 0.0013757000000000 ] - [ 0.0030877200000000, 0.0024843000000000, -0.0046062900000000 ] - [ -0.0011177900000000, 0.0025851800000000, -0.0025545400000000 ] - [ -0.0010935000000000, 0.0025014500000000, -0.0025055800000000 ] - [ -0.0011086900000000, 0.0025271800000000, -0.0025193700000000 ] - [ 0.0022437700000000, 0.0019960500000000, -0.0013719000000000 ] - [ 0.0022349600000000, 0.0019952100000000, -0.0013963100000000 ] - [ 0.0023238400000000, 0.0020350700000000, -0.0013839200000000 ] - [ 0.0022463500000000, 0.0019823400000000, -0.0014001000000000 ] - [ 0.0000083800000000, 0.0082471000000000, 0.0000090200000000 ] - [ -0.0000003600000000, 0.0082731700000000, -0.0000040100000000 ] - [ 0.0000082100000000, 0.0082667600000000, 0.0000088000000000 ] - [ -0.0000001000000000, 0.0082432700000000, -0.0000044400000000 ] - [ -0.0016298200000000, 0.0018207400000000, 0.0039271500000000 ] - [ -0.0022617600000000, 0.0020893800000000, 0.0014335700000000 ] - [ -0.0022304400000000, 0.0019575900000000, 0.0013655200000000 ] - [ -0.0022589400000000, 0.0020068000000000, 0.0013960600000000 ] - [ 0.0011526800000000, -0.0025861000000000, 0.0024676000000000 ] - [ 0.0011176400000000, -0.0025072100000000, 0.0025142300000000 ] - [ 0.0011180000000000, -0.0025709300000000, 0.0028525600000000 ] - [ 0.0009226500000000, -0.0025620100000000, 0.0025150400000000 ] - [ -0.0010519100000000, -0.0024948400000000, -0.0024917900000000 ] - [ -0.0011165300000000, -0.0025297200000000, -0.0025135200000000 ] - [ -0.0011203700000000, -0.0025120600000000, -0.0024965500000000 ] - [ -0.0011273100000000, -0.0025397000000000, -0.0024963200000000 ] - [ 0.0024879000000000, -0.0021645600000000, -0.0015633900000000 ] - [ 0.0023542800000000, -0.0018880600000000, -0.0014624900000000 ] - [ 0.0022710900000000, -0.0020108700000000, -0.0013887700000000 ] - [ 0.0022437300000000, -0.0019971900000000, -0.0014084700000000 ] - [ 0.0052174500000000, 0.0025699400000000, 0.0004574200000000 ] - [ 0.0011020500000000, 0.0024641800000000, 0.0024558200000000 ] - [ 0.0011285100000000, 0.0025482700000000, 0.0025062500000000 ] - [ 0.0011114600000000, 0.0025231800000000, 0.0024879500000000 ] - [ 0.0000078500000000, -0.0082571000000000, -0.0000134700000000 ] - [ 0.0000080400000000, -0.0082588900000000, 0.0000165800000000 ] - [ -0.0000019000000000, -0.0082588300000000, 0.0000112600000000 ] - [ -0.0000017600000000, -0.0082570800000000, -0.0000002800000000 ] - [ -0.0020703000000000, -0.0018052100000000, 0.0014521900000000 ] - [ -0.0022726600000000, -0.0020503200000000, 0.0013859000000000 ] - [ -0.0022461000000000, -0.0019990000000000, 0.0013892100000000 ] - [ -0.0022616700000000, -0.0019964900000000, 0.0013954400000000 ] - [ -0.0011092400000000, 0.0025868100000000, -0.0025679700000000 ] - [ -0.0011248500000000, 0.0025642400000000, -0.0024868100000000 ] - [ -0.0011050200000000, 0.0025226400000000, -0.0024994900000000 ] - [ -0.0011115300000000, 0.0025280200000000, -0.0025105400000000 ] - [ 0.0022891500000000, 0.0020402100000000, -0.0014166800000000 ] - [ 0.0022588100000000, 0.0019903700000000, -0.0013869000000000 ] - [ 0.0028913000000000, 0.0021813500000000, 0.0011243300000000 ] - [ 0.0022516400000000, 0.0019071300000000, -0.0013478800000000 ] - [ -0.0001193100000000, 0.0082145000000000, -0.0000343100000000 ] - [ 0.0003205800000000, 0.0082573600000000, 0.0000634900000000 ] - [ -0.0001196000000000, 0.0083014800000000, -0.0000345000000000 ] - [ 0.0003214400000000, 0.0082589200000000, 0.0000630200000000 ] - [ -0.0021917600000000, 0.0019638100000000, 0.0013972100000000 ] - [ -0.0022707100000000, 0.0020159800000000, 0.0013821600000000 ] - [ -0.0022728000000000, 0.0020029600000000, 0.0014097600000000 ] - [ -0.0022844000000000, 0.0020028900000000, 0.0013865700000000 ] - [ 0.0000946300000000, 0.0068114900000000, 0.0000437900000000 ] - [ 0.0000355200000000, 0.0068802700000000, -0.0000025000000000 ] - [ 0.0000949900000000, 0.0068986000000000, 0.0000428900000000 ] - [ 0.0000346600000000, 0.0068214300000000, -0.0000048400000000 ] - [ 0.0001525400000000, -0.0068507500000000, 0.0000031800000000 ] - [ 0.0000561100000000, -0.0068507800000000, 0.0000188900000000 ] - [ -0.0000185800000000, -0.0068516800000000, 0.0000474800000000 ] - [ -0.0000222900000000, -0.0068536800000000, -0.0000068000000000 ] - [ 0.0001723000000000, 0.0065171500000000, -0.0002907200000000 ] - [ 0.0000862800000000, 0.0069615800000000, 0.0001554300000000 ] - [ 0.0001723300000000, 0.0071808000000000, -0.0002826300000000 ] - [ 0.0000881300000000, 0.0067437800000000, 0.0001519300000000 ] - [ -0.0067036300000000, -0.0068760500000000, -0.0015175300000000 ] - [ -0.0021671700000000, -0.0068304500000000, 0.0009204100000000 ] - [ -0.0000290000000000, -0.0068543300000000, -0.0000087100000000 ] - [ 0.0000436600000000, -0.0068513100000000, -0.0001848700000000 ] - [ -0.0001185400000000, -0.0000487100000000, 0.0000375700000000 ] - [ 0.0000087600000000, 0.0000154300000000, 0.0000005000000000 ] - [ 0.0000132700000000, 0.0000287000000000, -0.0000484100000000 ] - [ 0.0000059900000000, -0.0000014100000000, -0.0000029200000000 ] - [ -0.0001196500000000, 0.0000468900000000, 0.0000363900000000 ] - [ 0.0000088000000000, -0.0000151800000000, -0.0000009700000000 ] - [ 0.0000135700000000, -0.0000287900000000, -0.0000480400000000 ] - [ 0.0000044600000000, 0.0000032500000000, 0.0000006400000000 ] - [ 0.0000927500000000, -0.0003933100000000, 0.0007804500000000 ] - [ 0.0002621100000000, -0.0004879500000000, 0.0008201500000000 ] - [ 0.0003816300000000, -0.0004165100000000, 0.0007990400000000 ] - [ 0.0003916200000000, -0.0004331200000000, 0.0008043200000000 ] - [ -0.0001532100000000, 0.0005428500000000, -0.0010056300000000 ] - [ -0.0004223600000000, 0.0002068800000000, -0.0007542300000000 ] - [ -0.0005863400000000, 0.0003410500000000, -0.0005888400000000 ] - [ -0.0003767600000000, 0.0003992200000000, -0.0008372900000000 ] - [ 0.0002754400000000, 0.0004348900000000, 0.0007030100000000 ] - [ 0.0003881100000000, 0.0005685900000000, 0.0007235900000000 ] - [ 0.0003076700000000, 0.0004336200000000, 0.0007934300000000 ] - [ 0.0003328500000000, 0.0004658500000000, 0.0008058100000000 ] - [ 0.0143978800000000, 0.0066642400000000, 0.0033246600000000 ] - [ -0.0002078500000000, -0.0004972800000000, -0.0008289900000000 ] - [ -0.0003754300000000, -0.0004263100000000, -0.0007721300000000 ] - [ -0.0003751400000000, -0.0004190100000000, -0.0007924000000000 ] - [ 0.0022824000000000, -0.0013400000000000, -0.0017372000000000 ] - [ 0.0003193900000000, 0.0000824000000000, -0.0000572000000000 ] - [ -0.0000630600000000, -0.0001144200000000, 0.0001980400000000 ] - [ -0.0000066400000000, 0.0000050400000000, 0.0000107300000000 ] - [ 0.0022900900000000, 0.0013523900000000, -0.0017338000000000 ] - [ 0.0003219500000000, -0.0000862100000000, -0.0000591800000000 ] - [ -0.0000619900000000, 0.0001133900000000, 0.0001951000000000 ] - [ -0.0000072300000000, -0.0000047600000000, 0.0000120300000000 ] - [ 0.0148351100000000, -0.0071650700000000, 0.0047947200000000 ] - [ 0.0005456300000000, -0.0003453600000000, 0.0007705800000000 ] - [ 0.0003791100000000, -0.0004148400000000, 0.0008286800000000 ] - [ 0.0003773300000000, -0.0004261600000000, 0.0008069100000000 ] - [ -0.0004387300000000, 0.0004158200000000, -0.0008044600000000 ] - [ -0.0004171700000000, 0.0003800900000000, -0.0007946100000000 ] - [ -0.0004715400000000, 0.0004137000000000, -0.0008963300000000 ] - [ -0.0003579200000000, 0.0002791600000000, -0.0008730500000000 ] - [ 0.0001651900000000, 0.0005006800000000, 0.0010086200000000 ] - [ 0.0003770300000000, 0.0004427300000000, 0.0007622300000000 ] - [ 0.0005956400000000, 0.0003022800000000, 0.0005959300000000 ] - [ 0.0003305800000000, 0.0006356500000000, 0.0008486600000000 ] - [ -0.0006498700000000, -0.0004562600000000, -0.0008178200000000 ] - [ -0.0004892800000000, -0.0003542200000000, -0.0007778800000000 ] - [ -0.0003632500000000, -0.0004327800000000, -0.0007981600000000 ] - [ -0.0003542500000000, -0.0004156100000000, -0.0007931600000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010568700000000, -0.0024856100000000, 0.0024733100000000 ] - [ 0.0010887300000000, -0.0025129600000000, 0.0025340800000000 ] - [ 0.0010261700000000, -0.0025033200000000, 0.0024917200000000 ] - [ 0.0011100500000000, -0.0025174700000000, 0.0024714000000000 ] - [ -0.0012637600000000, -0.0024056200000000, -0.0020900000000000 ] - [ -0.0013272300000000, -0.0023052500000000, -0.0025861000000000 ] - [ -0.0011521100000000, -0.0025821200000000, -0.0024779700000000 ] - [ -0.0011689800000000, -0.0024960100000000, -0.0025573100000000 ] - [ 0.0026011000000000, -0.0023891000000000, -0.0012374300000000 ] - [ 0.0021749100000000, -0.0018778600000000, -0.0014213600000000 ] - [ 0.0022329100000000, -0.0019931900000000, -0.0014016700000000 ] - [ 0.0022330500000000, -0.0019690100000000, -0.0014135000000000 ] - [ 0.0012732600000000, 0.0027950100000000, 0.0025286300000000 ] - [ 0.0009944900000000, 0.0024402900000000, 0.0024775700000000 ] - [ 0.0010940700000000, 0.0025113200000000, 0.0024842000000000 ] - [ 0.0010823100000000, 0.0025096200000000, 0.0024946700000000 ] - [ 0.0000000000000000, -0.0567251800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0080811700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0083835000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082249100000000, 0.0000000000000000 ] - [ -0.0021588800000000, -0.0018638300000000, 0.0009801300000000 ] - [ -0.0025046700000000, -0.0017891900000000, 0.0013039600000000 ] - [ -0.0022605800000000, -0.0020511500000000, 0.0013591800000000 ] - [ -0.0023323200000000, -0.0019662300000000, 0.0013853400000000 ] - [ -0.0012987300000000, 0.0015888500000000, -0.0027699200000000 ] - [ -0.0011075900000000, 0.0026742100000000, -0.0023577300000000 ] - [ -0.0011666100000000, 0.0025405000000000, -0.0025343400000000 ] - [ -0.0011195900000000, 0.0025236400000000, -0.0024832100000000 ] - [ 0.0021953300000000, 0.0019302900000000, -0.0013881100000000 ] - [ 0.0022470200000000, 0.0020187000000000, -0.0013884300000000 ] - [ 0.0022129400000000, 0.0019531700000000, -0.0014445500000000 ] - [ 0.0022337400000000, 0.0020117600000000, -0.0014095700000000 ] - [ -0.0000101400000000, 0.0082188300000000, 0.0000251500000000 ] - [ 0.0000148500000000, 0.0082822200000000, 0.0000042200000000 ] - [ 0.0000101400000000, 0.0082188300000000, -0.0000251500000000 ] - [ -0.0000148500000000, 0.0082822200000000, -0.0000042200000000 ] - [ -0.0026524100000000, 0.0010821200000000, 0.0013428500000000 ] - [ -0.0021609900000000, 0.0021605900000000, 0.0012950700000000 ] - [ -0.0023217600000000, 0.0020132400000000, 0.0013701300000000 ] - [ -0.0022716300000000, 0.0020081300000000, 0.0013675500000000 ] - [ 0.0011521100000000, -0.0025821200000000, 0.0024779700000000 ] - [ 0.0011689800000000, -0.0024960100000000, 0.0025573100000000 ] - [ 0.0012637600000000, -0.0024056200000000, 0.0020900000000000 ] - [ 0.0013272300000000, -0.0023052500000000, 0.0025861000000000 ] - [ -0.0010261700000000, -0.0025033200000000, -0.0024917200000000 ] - [ -0.0011100500000000, -0.0025174700000000, -0.0024714000000000 ] - [ -0.0010568700000000, -0.0024856100000000, -0.0024733100000000 ] - [ -0.0010887300000000, -0.0025129600000000, -0.0025340800000000 ] - [ 0.0021588800000000, -0.0018638300000000, -0.0009801300000000 ] - [ 0.0025046700000000, -0.0017891900000000, -0.0013039600000000 ] - [ 0.0022605800000000, -0.0020511500000000, -0.0013591800000000 ] - [ 0.0023323200000000, -0.0019662300000000, -0.0013853400000000 ] - [ 0.0012987300000000, 0.0015888500000000, 0.0027699200000000 ] - [ 0.0011075900000000, 0.0026742100000000, 0.0023577300000000 ] - [ 0.0011666100000000, 0.0025405000000000, 0.0025343400000000 ] - [ 0.0011195900000000, 0.0025236400000000, 0.0024832100000000 ] - [ 0.0000000000000000, -0.0082470200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082499600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082461700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082445700000000, 0.0000000000000000 ] - [ -0.0026011000000000, -0.0023891000000000, 0.0012374300000000 ] - [ -0.0021749100000000, -0.0018778600000000, 0.0014213600000000 ] - [ -0.0022329100000000, -0.0019931900000000, 0.0014016700000000 ] - [ -0.0022330500000000, -0.0019690100000000, 0.0014135000000000 ] - [ -0.0012732600000000, 0.0027950100000000, -0.0025286300000000 ] - [ -0.0009944900000000, 0.0024402900000000, -0.0024775700000000 ] - [ -0.0010940700000000, 0.0025113200000000, -0.0024842000000000 ] - [ -0.0010823100000000, 0.0025096200000000, -0.0024946700000000 ] - [ 0.0023217600000000, 0.0020132400000000, -0.0013701300000000 ] - [ 0.0022716300000000, 0.0020081300000000, -0.0013675500000000 ] - [ 0.0026524100000000, 0.0010821200000000, -0.0013428500000000 ] - [ 0.0021609900000000, 0.0021605900000000, -0.0012950700000000 ] - [ -0.0000432400000000, 0.0081577100000000, 0.0001241900000000 ] - [ -0.0000009900000000, 0.0086600200000000, -0.0000014000000000 ] - [ 0.0000432400000000, 0.0081577100000000, -0.0001241900000000 ] - [ 0.0000009900000000, 0.0086600200000000, 0.0000014000000000 ] - [ -0.0022129400000000, 0.0019531700000000, 0.0014445500000000 ] - [ -0.0022337400000000, 0.0020117600000000, 0.0014095700000000 ] - [ -0.0021953300000000, 0.0019302900000000, 0.0013881100000000 ] - [ -0.0022470200000000, 0.0020187000000000, 0.0013884300000000 ] - [ 0.0000642300000000, 0.0067576900000000, 0.0001303500000000 ] - [ -0.0000061800000000, 0.0069770400000000, 0.0000396100000000 ] - [ -0.0000642300000000, 0.0067576900000000, -0.0001303500000000 ] - [ 0.0000061800000000, 0.0069770400000000, -0.0000396100000000 ] - [ 0.0000000000000000, -0.0069971600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0067164000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0069353500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0068825000000000, 0.0000000000000000 ] - [ 0.0005252000000000, 0.0051462200000000, -0.0015203600000000 ] - [ -0.0001864900000000, 0.0073092600000000, 0.0006031300000000 ] - [ -0.0005252000000000, 0.0051462200000000, 0.0015203600000000 ] - [ 0.0001864900000000, 0.0073092600000000, -0.0006031300000000 ] - [ 0.0000000000000000, 0.0088307600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0053468600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0069275600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0065734600000000, 0.0000000000000000 ] - [ 0.0002144200000000, 0.0000341700000000, 0.0000690200000000 ] - [ -0.0000984100000000, -0.0001008900000000, 0.0001121500000000 ] - [ 0.0000493900000000, 0.0000736700000000, -0.0000964800000000 ] - [ -0.0000177500000000, -0.0000170100000000, -0.0000374600000000 ] - [ -0.0002144200000000, 0.0000341700000000, -0.0000690200000000 ] - [ 0.0000984100000000, -0.0001008900000000, -0.0001121500000000 ] - [ -0.0000493900000000, 0.0000736700000000, 0.0000964800000000 ] - [ 0.0000177500000000, -0.0000170100000000, 0.0000374600000000 ] - [ 0.0005028300000000, -0.0002378400000000, 0.0009404000000000 ] - [ 0.0002746200000000, -0.0006226300000000, 0.0008638200000000 ] - [ 0.0004399700000000, -0.0004083800000000, 0.0008256100000000 ] - [ 0.0004147000000000, -0.0004107600000000, 0.0008022100000000 ] - [ 0.0002502800000000, 0.0008917900000000, -0.0008334600000000 ] - [ -0.0004987900000000, 0.0001047300000000, -0.0008638000000000 ] - [ 0.0001444100000000, 0.0009591600000000, -0.0003884400000000 ] - [ -0.0004807500000000, 0.0000901600000000, -0.0008145900000000 ] - [ 0.0002734000000000, 0.0003730900000000, 0.0006485500000000 ] - [ 0.0005357200000000, 0.0005043900000000, 0.0007621700000000 ] - [ 0.0004904100000000, 0.0003874200000000, 0.0008450200000000 ] - [ 0.0004297200000000, 0.0003918100000000, 0.0008472100000000 ] - [ 0.0072238800000000, 0.0075796800000000, 0.0016623700000000 ] - [ 0.0000281400000000, -0.0008844500000000, -0.0006607700000000 ] - [ -0.0003912900000000, -0.0003526400000000, -0.0007968900000000 ] - [ -0.0002374800000000, -0.0005225400000000, -0.0007504700000000 ] - [ -0.0005778200000000, 0.0050625800000000, 0.0018836800000000 ] - [ -0.0002897800000000, -0.0007753700000000, 0.0009305100000000 ] - [ -0.0001559700000000, -0.0001413100000000, 0.0004620600000000 ] - [ 0.0000373500000000, 0.0000873000000000, -0.0001356800000000 ] - [ 0.0005778200000000, 0.0050625800000000, -0.0018836800000000 ] - [ 0.0002897800000000, -0.0007753700000000, -0.0009305100000000 ] - [ 0.0001559700000000, -0.0001413100000000, -0.0004620600000000 ] - [ -0.0000373500000000, 0.0000873000000000, 0.0001356800000000 ] - [ -0.0072238800000000, 0.0075796800000000, -0.0016623700000000 ] - [ -0.0000281400000000, -0.0008844500000000, 0.0006607700000000 ] - [ 0.0003912900000000, -0.0003526400000000, 0.0007968900000000 ] - [ 0.0002374800000000, -0.0005225400000000, 0.0007504700000000 ] - [ -0.0004904100000000, 0.0003874200000000, -0.0008450200000000 ] - [ -0.0004297200000000, 0.0003918100000000, -0.0008472100000000 ] - [ -0.0002734000000000, 0.0003730900000000, -0.0006485500000000 ] - [ -0.0005357200000000, 0.0005043900000000, -0.0007621700000000 ] - [ -0.0001444100000000, 0.0009591600000000, 0.0003884400000000 ] - [ 0.0004807500000000, 0.0000901600000000, 0.0008145900000000 ] - [ -0.0002502800000000, 0.0008917900000000, 0.0008334600000000 ] - [ 0.0004987900000000, 0.0001047300000000, 0.0008638000000000 ] - [ -0.0005028300000000, -0.0002378400000000, -0.0009404000000000 ] - [ -0.0002746200000000, -0.0006226300000000, -0.0008638200000000 ] - [ -0.0004399700000000, -0.0004083800000000, -0.0008256100000000 ] - [ -0.0004147000000000, -0.0004107600000000, -0.0008022100000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011653500000000, -0.0025643200000000, 0.0025364900000000 ] - [ 0.0011293200000000, -0.0025380600000000, 0.0024654400000000 ] - [ 0.0011948400000000, -0.0025482400000000, 0.0025155300000000 ] - [ 0.0011105300000000, -0.0025334300000000, 0.0025346700000000 ] - [ -0.0009584900000000, -0.0026401800000000, -0.0029177000000000 ] - [ -0.0008957100000000, -0.0027463500000000, -0.0024220400000000 ] - [ -0.0010686000000000, -0.0024674100000000, -0.0025301400000000 ] - [ -0.0010539400000000, -0.0025550000000000, -0.0024544600000000 ] - [ 0.0019162500000000, -0.0016110900000000, -0.0015459300000000 ] - [ 0.0023409500000000, -0.0021225500000000, -0.0013587500000000 ] - [ 0.0022837600000000, -0.0020057600000000, -0.0013799300000000 ] - [ 0.0022821000000000, -0.0020292400000000, -0.0013680400000000 ] - [ 0.0009458600000000, 0.0022602400000000, 0.0024772400000000 ] - [ 0.0012286300000000, 0.0026105500000000, 0.0025315500000000 ] - [ 0.0011260700000000, 0.0025397100000000, 0.0025219000000000 ] - [ 0.0011401200000000, 0.0025397300000000, 0.0025170800000000 ] - [ 0.0000000000000000, 0.0400520300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0084365400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0081339300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082918200000000, 0.0000000000000000 ] - [ -0.0023610300000000, -0.0021336400000000, 0.0018023200000000 ] - [ -0.0020151400000000, -0.0022093800000000, 0.0014781100000000 ] - [ -0.0022589700000000, -0.0019461600000000, 0.0014255600000000 ] - [ -0.0021865200000000, -0.0020316000000000, 0.0013975900000000 ] - [ -0.0009404000000000, 0.0034606100000000, -0.0022316200000000 ] - [ -0.0011125000000000, 0.0023744000000000, -0.0026509500000000 ] - [ -0.0010559700000000, 0.0025088700000000, -0.0024750200000000 ] - [ -0.0010993100000000, 0.0025252000000000, -0.0025206800000000 ] - [ 0.0023223000000000, 0.0020682900000000, -0.0013946900000000 ] - [ 0.0022721300000000, 0.0019786400000000, -0.0013945100000000 ] - [ 0.0023026700000000, 0.0020456400000000, -0.0013367300000000 ] - [ 0.0022845000000000, 0.0019854400000000, -0.0013732400000000 ] - [ 0.0000102100000000, 0.0082948800000000, -0.0000253000000000 ] - [ -0.0000150100000000, 0.0082345600000000, -0.0000037400000000 ] - [ -0.0000102100000000, 0.0082948800000000, 0.0000253000000000 ] - [ 0.0000150100000000, 0.0082345600000000, 0.0000037400000000 ] - [ -0.0018760200000000, 0.0029170100000000, 0.0014233900000000 ] - [ -0.0023519000000000, 0.0018352700000000, 0.0014860000000000 ] - [ -0.0021981600000000, 0.0019825000000000, 0.0014120000000000 ] - [ -0.0022459900000000, 0.0019886500000000, 0.0014149100000000 ] - [ 0.0010686000000000, -0.0024674100000000, 0.0025301400000000 ] - [ 0.0010539400000000, -0.0025550000000000, 0.0024544600000000 ] - [ 0.0009584900000000, -0.0026401800000000, 0.0029177000000000 ] - [ 0.0008957100000000, -0.0027463500000000, 0.0024220400000000 ] - [ -0.0011948400000000, -0.0025482400000000, -0.0025155300000000 ] - [ -0.0011105300000000, -0.0025334300000000, -0.0025346700000000 ] - [ -0.0011653500000000, -0.0025643200000000, -0.0025364900000000 ] - [ -0.0011293200000000, -0.0025380600000000, -0.0024654400000000 ] - [ 0.0023610300000000, -0.0021336400000000, -0.0018023200000000 ] - [ 0.0020151400000000, -0.0022093800000000, -0.0014781100000000 ] - [ 0.0022589700000000, -0.0019461600000000, -0.0014255600000000 ] - [ 0.0021865200000000, -0.0020316000000000, -0.0013975900000000 ] - [ 0.0009404000000000, 0.0034606100000000, 0.0022316200000000 ] - [ 0.0011125000000000, 0.0023744000000000, 0.0026509500000000 ] - [ 0.0010559700000000, 0.0025088700000000, 0.0024750200000000 ] - [ 0.0010993100000000, 0.0025252000000000, 0.0025206800000000 ] - [ 0.0000000000000000, -0.0082670800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082683900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082710800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0082703500000000, 0.0000000000000000 ] - [ -0.0019162500000000, -0.0016110900000000, 0.0015459300000000 ] - [ -0.0023409500000000, -0.0021225500000000, 0.0013587500000000 ] - [ -0.0022837600000000, -0.0020057600000000, 0.0013799300000000 ] - [ -0.0022821000000000, -0.0020292400000000, 0.0013680400000000 ] - [ -0.0009458600000000, 0.0022602400000000, -0.0024772400000000 ] - [ -0.0012286300000000, 0.0026105500000000, -0.0025315500000000 ] - [ -0.0011260700000000, 0.0025397100000000, -0.0025219000000000 ] - [ -0.0011401200000000, 0.0025397300000000, -0.0025170800000000 ] - [ 0.0021981600000000, 0.0019825000000000, -0.0014120000000000 ] - [ 0.0022459900000000, 0.0019886500000000, -0.0014149100000000 ] - [ 0.0018760200000000, 0.0029170100000000, -0.0014233900000000 ] - [ 0.0023519000000000, 0.0018352700000000, -0.0014860000000000 ] - [ 0.0000434700000000, 0.0083588500000000, -0.0001241600000000 ] - [ 0.0000015600000000, 0.0078559700000000, 0.0000000600000000 ] - [ -0.0000434700000000, 0.0083588500000000, 0.0001241600000000 ] - [ -0.0000015600000000, 0.0078559700000000, -0.0000000600000000 ] - [ -0.0023026700000000, 0.0020456400000000, 0.0013367300000000 ] - [ -0.0022845000000000, 0.0019854400000000, 0.0013732400000000 ] - [ -0.0023223000000000, 0.0020682900000000, 0.0013946900000000 ] - [ -0.0022721300000000, 0.0019786400000000, 0.0013945100000000 ] - [ -0.0000646300000000, 0.0069482200000000, -0.0001302800000000 ] - [ 0.0000063400000000, 0.0067274300000000, -0.0000381200000000 ] - [ 0.0000646300000000, 0.0069482200000000, 0.0001302800000000 ] - [ -0.0000063400000000, 0.0067274300000000, 0.0000381200000000 ] - [ 0.0000000000000000, -0.0067064600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0069856200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0067632600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0068219300000000, 0.0000000000000000 ] - [ -0.0005238000000000, 0.0085561300000000, 0.0015128300000000 ] - [ 0.0001862300000000, 0.0063929700000000, -0.0006022900000000 ] - [ 0.0005238000000000, 0.0085561300000000, -0.0015128300000000 ] - [ -0.0001862300000000, 0.0063929700000000, 0.0006022900000000 ] - [ 0.0000000000000000, -0.0221710500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0193265900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0067778900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0071307800000000, 0.0000000000000000 ] - [ -0.0002142500000000, -0.0000355800000000, -0.0000685400000000 ] - [ 0.0000980300000000, 0.0001003700000000, -0.0001099400000000 ] - [ -0.0000494800000000, -0.0000734800000000, 0.0000962500000000 ] - [ 0.0000184000000000, 0.0000175200000000, 0.0000349700000000 ] - [ 0.0002142500000000, -0.0000355800000000, 0.0000685400000000 ] - [ -0.0000980300000000, 0.0001003700000000, 0.0001099400000000 ] - [ 0.0000494800000000, -0.0000734800000000, -0.0000962500000000 ] - [ -0.0000184000000000, 0.0000175200000000, -0.0000349700000000 ] - [ 0.0002471400000000, -0.0006083400000000, 0.0006592100000000 ] - [ 0.0004814700000000, -0.0002181300000000, 0.0007359500000000 ] - [ 0.0003090300000000, -0.0004377200000000, 0.0007732500000000 ] - [ 0.0003360000000000, -0.0004351500000000, 0.0007963000000000 ] - [ -0.0010025500000000, -0.0000474600000000, -0.0007674900000000 ] - [ -0.0002542700000000, 0.0007358600000000, -0.0007386200000000 ] - [ -0.0008981200000000, -0.0001178100000000, -0.0012122900000000 ] - [ -0.0002723800000000, 0.0007515500000000, -0.0007854700000000 ] - [ 0.0004764200000000, 0.0004713100000000, 0.0009520500000000 ] - [ 0.0002159800000000, 0.0003388400000000, 0.0008369800000000 ] - [ 0.0002591300000000, 0.0004583900000000, 0.0007540900000000 ] - [ 0.0003240400000000, 0.0004509800000000, 0.0007541600000000 ] - [ -0.0077342900000000, -0.0082776500000000, -0.0031836400000000 ] - [ -0.0007857600000000, 0.0000443900000000, -0.0009405800000000 ] - [ -0.0003640700000000, -0.0004880900000000, -0.0008038600000000 ] - [ -0.0005190700000000, -0.0003198200000000, -0.0008494700000000 ] - [ 0.0006264800000000, -0.0051575900000000, -0.0020291100000000 ] - [ 0.0002895100000000, 0.0007751300000000, -0.0009335000000000 ] - [ 0.0001543800000000, 0.0001385600000000, -0.0004592600000000 ] - [ -0.0000376500000000, -0.0000880800000000, 0.0001352000000000 ] - [ -0.0006264800000000, -0.0051575900000000, 0.0020291100000000 ] - [ -0.0002895100000000, 0.0007751300000000, 0.0009335000000000 ] - [ -0.0001543800000000, 0.0001385600000000, 0.0004592600000000 ] - [ 0.0000376500000000, -0.0000880800000000, -0.0001352000000000 ] - [ 0.0077342900000000, -0.0082776500000000, 0.0031836400000000 ] - [ 0.0007857600000000, 0.0000443900000000, 0.0009405800000000 ] - [ 0.0003640700000000, -0.0004880900000000, 0.0008038600000000 ] - [ 0.0005190700000000, -0.0003198200000000, 0.0008494700000000 ] - [ -0.0002591300000000, 0.0004583900000000, -0.0007540900000000 ] - [ -0.0003240400000000, 0.0004509800000000, -0.0007541600000000 ] - [ -0.0004764200000000, 0.0004713100000000, -0.0009520500000000 ] - [ -0.0002159800000000, 0.0003388400000000, -0.0008369800000000 ] - [ 0.0008981200000000, -0.0001178100000000, 0.0012122900000000 ] - [ 0.0002723800000000, 0.0007515500000000, 0.0007854700000000 ] - [ 0.0010025500000000, -0.0000474600000000, 0.0007674900000000 ] - [ 0.0002542700000000, 0.0007358600000000, 0.0007386200000000 ] - [ -0.0002471400000000, -0.0006083400000000, -0.0006592100000000 ] - [ -0.0004814700000000, -0.0002181300000000, -0.0007359500000000 ] - [ -0.0003090300000000, -0.0004377200000000, -0.0007732500000000 ] - [ -0.0003360000000000, -0.0004351500000000, -0.0007963000000000 ]- atom: 17 displacement: [ -0.0031522977635148, 0.0000000000000000, 0.0094901537822176 ] forces: - [ 0.0011860800000000, -0.0025783000000000, 0.0025392800000000 ] - [ 0.0011305300000000, -0.0025305100000000, 0.0024964100000000 ] - [ 0.0010353000000000, -0.0024737000000000, 0.0024745400000000 ] - [ 0.0011004000000000, -0.0025235500000000, 0.0024837200000000 ] - [ -0.0010418700000000, -0.0023319000000000, -0.0026357700000000 ] - [ -0.0008082300000000, -0.0027452300000000, -0.0023600700000000 ] - [ -0.0011456400000000, -0.0025931900000000, -0.0024262400000000 ] - [ -0.0011415800000000, -0.0024885900000000, -0.0025081400000000 ] - [ 0.0022661400000000, -0.0019961600000000, -0.0013859500000000 ] - [ 0.0022532400000000, -0.0019995400000000, -0.0014022600000000 ] - [ 0.0022525100000000, -0.0019983300000000, -0.0013648300000000 ] - [ 0.0022558000000000, -0.0019966100000000, -0.0013746500000000 ] - [ 0.0010423600000000, 0.0025355800000000, 0.0027307800000000 ] - [ 0.0011288600000000, 0.0025305900000000, 0.0024191800000000 ] - [ 0.0011103800000000, 0.0025211300000000, 0.0025207100000000 ] - [ 0.0011040500000000, 0.0025232200000000, 0.0025340300000000 ] - [ 0.0068798600000000, -0.0079505600000000, -0.0205602000000000 ] - [ -0.0000333300000000, -0.0082577400000000, 0.0000729600000000 ] - [ -0.0000267900000000, -0.0082583000000000, 0.0000741200000000 ] - [ -0.0000013000000000, -0.0082572200000000, 0.0000089300000000 ] - [ -0.0022491600000000, -0.0021803600000000, 0.0012489100000000 ] - [ -0.0026121500000000, -0.0017908800000000, 0.0013158200000000 ] - [ -0.0022753200000000, -0.0019246800000000, 0.0014753000000000 ] - [ -0.0022214500000000, -0.0020307800000000, 0.0014219800000000 ] - [ -0.0045304200000000, 0.0025245800000000, -0.0016975300000000 ] - [ -0.0010712000000000, 0.0025546000000000, -0.0024795300000000 ] - [ -0.0011361900000000, 0.0025040900000000, -0.0024364300000000 ] - [ -0.0011199200000000, 0.0025439200000000, -0.0024825600000000 ] - [ 0.0023463100000000, 0.0020810400000000, -0.0013692400000000 ] - [ 0.0022731800000000, 0.0019888400000000, -0.0013670900000000 ] - [ 0.0021955100000000, 0.0019257200000000, -0.0014456200000000 ] - [ 0.0022319800000000, 0.0020157700000000, -0.0013998500000000 ] - [ 0.0000060300000000, 0.0082845900000000, -0.0000009200000000 ] - [ -0.0000036200000000, 0.0082577700000000, 0.0000033800000000 ] - [ 0.0000058900000000, 0.0082295900000000, -0.0000007300000000 ] - [ -0.0000034000000000, 0.0082601600000000, 0.0000027800000000 ] - [ -0.0000656000000000, 0.0018056000000000, 0.0040484500000000 ] - [ -0.0023094300000000, 0.0019748200000000, 0.0013924700000000 ] - [ -0.0022688000000000, 0.0020112800000000, 0.0014545200000000 ] - [ -0.0022572300000000, 0.0019793400000000, 0.0014105300000000 ] - [ 0.0010751800000000, -0.0024551700000000, 0.0025853100000000 ] - [ 0.0010805000000000, -0.0025619900000000, 0.0025025800000000 ] - [ 0.0011783100000000, -0.0027168800000000, 0.0023777600000000 ] - [ 0.0014130200000000, -0.0023050900000000, 0.0026470600000000 ] - [ -0.0011857000000000, -0.0025780300000000, -0.0025340300000000 ] - [ -0.0011214400000000, -0.0025276200000000, -0.0025254000000000 ] - [ -0.0010362000000000, -0.0024726200000000, -0.0024694300000000 ] - [ -0.0010889800000000, -0.0025211300000000, -0.0025069300000000 ] - [ 0.0022720500000000, -0.0018171900000000, -0.0015391000000000 ] - [ 0.0019046100000000, -0.0022056900000000, -0.0014655900000000 ] - [ 0.0022427300000000, -0.0020713000000000, -0.0013096600000000 ] - [ 0.0022990700000000, -0.0019673600000000, -0.0013619600000000 ] - [ -0.0023606500000000, 0.0025176100000000, 0.0033140700000000 ] - [ 0.0011492700000000, 0.0024945600000000, 0.0025323700000000 ] - [ 0.0010863900000000, 0.0025451400000000, 0.0025732300000000 ] - [ 0.0010996300000000, 0.0025054300000000, 0.0025246900000000 ] - [ 0.0000126500000000, -0.0082571500000000, -0.0000075900000000 ] - [ -0.0000154800000000, -0.0082585800000000, -0.0000169300000000 ] - [ -0.0000001100000000, -0.0082593900000000, 0.0000085600000000 ] - [ 0.0000107600000000, -0.0082566500000000, 0.0000118400000000 ] - [ -0.0022458200000000, -0.0020010500000000, 0.0013959200000000 ] - [ -0.0022640900000000, -0.0020005000000000, 0.0013786200000000 ] - [ -0.0022669400000000, -0.0019996700000000, 0.0014194700000000 ] - [ -0.0022581800000000, -0.0020023000000000, 0.0014065200000000 ] - [ -0.0011778100000000, 0.0025159400000000, -0.0022794600000000 ] - [ -0.0010941600000000, 0.0025207400000000, -0.0025907900000000 ] - [ -0.0011104600000000, 0.0025318700000000, -0.0024881600000000 ] - [ -0.0011178800000000, 0.0025274100000000, -0.0024758200000000 ] - [ 0.0022522500000000, 0.0019859300000000, -0.0013284700000000 ] - [ 0.0022594800000000, 0.0020179600000000, -0.0013721100000000 ] - [ 0.0044141100000000, 0.0021807100000000, 0.0012358900000000 ] - [ 0.0022052600000000, 0.0020209900000000, -0.0013901700000000 ] - [ 0.0000053600000000, 0.0083896500000000, -0.0000143400000000 ] - [ -0.0000408200000000, 0.0082594600000000, 0.0001299900000000 ] - [ 0.0000049200000000, 0.0081269600000000, -0.0000146000000000 ] - [ -0.0000412500000000, 0.0082597300000000, 0.0001304100000000 ] - [ -0.0023225800000000, 0.0020736500000000, 0.0013368300000000 ] - [ -0.0022859200000000, 0.0019834300000000, 0.0013823100000000 ] - [ -0.0021709500000000, 0.0019192300000000, 0.0014118800000000 ] - [ -0.0022471800000000, 0.0020096100000000, 0.0014166200000000 ] - [ -0.0000592000000000, 0.0068950600000000, 0.0000072700000000 ] - [ 0.0000648200000000, 0.0067243500000000, 0.0000068100000000 ] - [ -0.0000600700000000, 0.0068143600000000, 0.0000081700000000 ] - [ 0.0000647600000000, 0.0069783100000000, 0.0000042900000000 ] - [ -0.0001761800000000, -0.0068521500000000, -0.0001176400000000 ] - [ 0.0001046300000000, -0.0068501800000000, -0.0000309700000000 ] - [ 0.0000516900000000, -0.0068502700000000, 0.0000729900000000 ] - [ 0.0000440000000000, -0.0068537000000000, 0.0000702700000000 ] - [ -0.0003064500000000, 0.0079122900000000, 0.0008806300000000 ] - [ 0.0000990700000000, 0.0065276600000000, -0.0003295600000000 ] - [ -0.0003075600000000, 0.0057797200000000, 0.0008883200000000 ] - [ 0.0000992400000000, 0.0071775100000000, -0.0003297600000000 ] - [ 0.0006590200000000, -0.0068752100000000, -0.0019012300000000 ] - [ 0.0015628300000000, -0.0068370000000000, -0.0046884800000000 ] - [ 0.0000007900000000, -0.0068539100000000, 0.0000333600000000 ] - [ -0.0001557600000000, -0.0068523000000000, 0.0005258100000000 ] - [ 0.0000287300000000, 0.0000031500000000, 0.0000203200000000 ] - [ -0.0000323200000000, -0.0000482900000000, 0.0000935100000000 ] - [ -0.0000266000000000, -0.0000038100000000, -0.0000469900000000 ] - [ 0.0000234700000000, 0.0000538400000000, -0.0000792800000000 ] - [ 0.0000301000000000, -0.0000037300000000, 0.0000214700000000 ] - [ -0.0000319700000000, 0.0000470900000000, 0.0000901800000000 ] - [ -0.0000257200000000, 0.0000027800000000, -0.0000480700000000 ] - [ 0.0000211900000000, -0.0000509000000000, -0.0000738000000000 ] - [ 0.0007025400000000, -0.0003561700000000, 0.0009352200000000 ] - [ 0.0002910600000000, -0.0005218800000000, 0.0008619700000000 ] - [ 0.0002990700000000, -0.0004369700000000, 0.0007170800000000 ] - [ 0.0003171700000000, -0.0004663700000000, 0.0007351300000000 ] - [ -0.0007600100000000, 0.0000734300000000, -0.0009024400000000 ] - [ -0.0003171900000000, 0.0007032300000000, -0.0008486300000000 ] - [ -0.0000054100000000, 0.0007696200000000, -0.0006335100000000 ] - [ -0.0003929800000000, 0.0001330200000000, -0.0008540700000000 ] - [ 0.0004423600000000, 0.0004344500000000, 0.0008945000000000 ] - [ 0.0001075500000000, 0.0005036600000000, 0.0007196200000000 ] - [ 0.0004439200000000, 0.0004331300000000, 0.0007813400000000 ] - [ 0.0003957900000000, 0.0004002000000000, 0.0007719500000000 ] - [ -0.0009985700000000, -0.0004712100000000, 0.0008490500000000 ] - [ -0.0004351000000000, -0.0004056400000000, -0.0005470600000000 ] - [ -0.0003550500000000, -0.0004164200000000, -0.0009033600000000 ] - [ -0.0003805800000000, -0.0004259100000000, -0.0008346200000000 ] - [ -0.0022753600000000, 0.0041353100000000, 0.0070608800000000 ] - [ -0.0001447400000000, -0.0002583900000000, 0.0004444700000000 ] - [ 0.0001867500000000, 0.0003346000000000, -0.0005850500000000 ] - [ 0.0000261900000000, 0.0000060000000000, -0.0000820200000000 ] - [ -0.0023592200000000, -0.0043631300000000, 0.0073153800000000 ] - [ -0.0001444600000000, 0.0002592800000000, 0.0004476500000000 ] - [ 0.0001875800000000, -0.0003332600000000, -0.0005867100000000 ] - [ 0.0000256800000000, -0.0000062300000000, -0.0000814300000000 ] - [ -0.0001921000000000, -0.0004340400000000, 0.0024668800000000 ] - [ 0.0003208100000000, -0.0004345000000000, 0.0010537200000000 ] - [ 0.0003951800000000, -0.0004286800000000, 0.0006962400000000 ] - [ 0.0003707300000000, -0.0004194300000000, 0.0007644800000000 ] - [ -0.0002982800000000, 0.0004192000000000, -0.0008153800000000 ] - [ -0.0003505800000000, 0.0004486900000000, -0.0008270200000000 ] - [ -0.0002996800000000, 0.0004168800000000, -0.0007032800000000 ] - [ -0.0006357600000000, 0.0003447500000000, -0.0008772800000000 ] - [ 0.0007489400000000, 0.0000729400000000, 0.0009653100000000 ] - [ 0.0003566700000000, 0.0007126700000000, 0.0007438300000000 ] - [ -0.0000091400000000, 0.0007720300000000, 0.0007003800000000 ] - [ 0.0004314600000000, 0.0001420400000000, 0.0007529900000000 ] - [ -0.0000381900000000, -0.0004967200000000, -0.0006605100000000 ] - [ -0.0004587000000000, -0.0003215700000000, -0.0007362800000000 ] - [ -0.0004422800000000, -0.0004136000000000, -0.0008792500000000 ] - [ -0.0004233100000000, -0.0003864400000000, -0.0008603400000000 ]- atom: 81 displacement: [ 0.0099999999871464, 0.0000000000000000, -0.0000005070228627 ] forces: - [ 0.0014409400000000, -0.0024375100000000, 0.0028339400000000 ] - [ 0.0024466400000000, -0.0045593300000000, 0.0001261900000000 ] - [ 0.0010461700000000, -0.0024913300000000, 0.0024106000000000 ] - [ 0.0011808000000000, -0.0026453400000000, 0.0025860000000000 ] - [ 0.0014093400000000, -0.0008800900000000, -0.0020381100000000 ] - [ -0.0011012600000000, -0.0026367900000000, -0.0025196900000000 ] - [ -0.0010920300000000, -0.0025037900000000, -0.0024939800000000 ] - [ -0.0011050300000000, -0.0025395700000000, -0.0024919400000000 ] - [ 0.0010784200000000, -0.0022411900000000, -0.0011868300000000 ] - [ 0.0018633600000000, -0.0043430000000000, 0.0011899500000000 ] - [ 0.0024170500000000, -0.0021016200000000, -0.0014389300000000 ] - [ 0.0023861900000000, -0.0020985400000000, -0.0014578200000000 ] - [ 0.0006395800000000, 0.0041935600000000, 0.0087029900000000 ] - [ 0.0009398400000000, 0.0023609500000000, 0.0025660300000000 ] - [ 0.0012860200000000, 0.0026036700000000, 0.0025126700000000 ] - [ 0.0012600200000000, 0.0027167900000000, 0.0023253100000000 ] - [ 0.0000936900000000, -0.0081944700000000, -0.0000316200000000 ] - [ 0.0000352900000000, -0.0082640700000000, 0.0000800400000000 ] - [ 0.0000948700000000, -0.0083237300000000, -0.0000318100000000 ] - [ 0.0000343900000000, -0.0082510300000000, 0.0000805500000000 ] - [ -0.0022988300000000, -0.0020014700000000, 0.0015164300000000 ] - [ -0.0024680300000000, -0.0020850800000000, 0.0014465800000000 ] - [ -0.0020024700000000, -0.0020414900000000, 0.0012596300000000 ] - [ -0.0021039300000000, -0.0018905600000000, 0.0013079700000000 ] - [ -0.0013383500000000, 0.0026237400000000, -0.0025128600000000 ] - [ -0.0010858600000000, 0.0024734800000000, -0.0023336000000000 ] - [ -0.0009237600000000, 0.0023712500000000, -0.0025982000000000 ] - [ -0.0008957800000000, 0.0026003700000000, -0.0025088700000000 ] - [ 0.0105939800000000, 0.0029806900000000, -0.0076776000000000 ] - [ 0.0021115400000000, 0.0021255100000000, -0.0013206600000000 ] - [ 0.0021746200000000, 0.0021476300000000, -0.0013602600000000 ] - [ 0.0022514300000000, 0.0018906600000000, -0.0014977800000000 ] - [ -0.0021672100000000, 0.0082844000000000, 0.0009266500000000 ] - [ -0.0067035400000000, 0.0082479500000000, -0.0015318700000000 ] - [ 0.0000435100000000, 0.0082589100000000, -0.0001496200000000 ] - [ -0.0000289500000000, 0.0082580100000000, -0.0000096200000000 ] - [ -0.0022758100000000, 0.0021730500000000, 0.0013763000000000 ] - [ 0.0000111300000000, 0.0007362900000000, 0.0019393000000000 ] - [ -0.0022284000000000, 0.0019840100000000, 0.0014054400000000 ] - [ -0.0022227000000000, 0.0019964000000000, 0.0014104300000000 ] - [ 0.0036394900000000, -0.0041854800000000, 0.0029730700000000 ] - [ 0.0011209200000000, -0.0024136000000000, 0.0024920700000000 ] - [ 0.0011292700000000, -0.0025448700000000, 0.0025152000000000 ] - [ 0.0011150400000000, -0.0025097700000000, 0.0025149600000000 ] - [ -0.0007893300000000, -0.0026081800000000, -0.0021751700000000 ] - [ 0.0002303400000000, -0.0004752500000000, -0.0048914100000000 ] - [ -0.0011740700000000, -0.0025597500000000, -0.0025936600000000 ] - [ -0.0010405400000000, -0.0024047400000000, -0.0024177300000000 ] - [ 0.0025168800000000, -0.0019579100000000, -0.0015244200000000 ] - [ 0.0024140600000000, -0.0021037200000000, -0.0014790700000000 ] - [ 0.0022184000000000, -0.0019957400000000, -0.0012645600000000 ] - [ 0.0020480400000000, -0.0019097200000000, -0.0013375700000000 ] - [ 0.0012913800000000, 0.0026765200000000, 0.0024051600000000 ] - [ 0.0013268000000000, 0.0024512500000000, 0.0025021500000000 ] - [ 0.0008769100000000, 0.0024216200000000, 0.0024909600000000 ] - [ 0.0011357300000000, 0.0025766700000000, 0.0026740100000000 ] - [ 0.0001712900000000, -0.0077406600000000, -0.0002631300000000 ] - [ 0.0000871400000000, -0.0084436700000000, 0.0001325900000000 ] - [ 0.0001725100000000, -0.0087905500000000, -0.0002692400000000 ] - [ 0.0000864500000000, -0.0080706800000000, 0.0001340600000000 ] - [ -0.0020994200000000, -0.0018975500000000, 0.0013406100000000 ] - [ -0.0021289000000000, -0.0018986200000000, 0.0013207500000000 ] - [ -0.0034459000000000, -0.0017590600000000, 0.0015959600000000 ] - [ -0.0026490800000000, 0.0003645100000000, 0.0039873600000000 ] - [ -0.0009382500000000, 0.0024442200000000, -0.0025002700000000 ] - [ -0.0009616200000000, 0.0023362800000000, -0.0026797300000000 ] - [ -0.0015937500000000, 0.0008591400000000, 0.0037321600000000 ] - [ -0.0012818100000000, 0.0026910300000000, -0.0024401200000000 ] - [ 0.0022413300000000, 0.0018237200000000, -0.0014072500000000 ] - [ 0.0045387100000000, 0.0032826800000000, -0.0008395400000000 ] - [ 0.0022868100000000, 0.0020125000000000, -0.0013761500000000 ] - [ 0.0022928300000000, 0.0019993000000000, -0.0013723300000000 ] - [ 0.0001523600000000, 0.0082582300000000, -0.0001353400000000 ] - [ 0.0000560600000000, 0.0082595900000000, 0.0001287600000000 ] - [ -0.0000192100000000, 0.0082579600000000, 0.0000482900000000 ] - [ -0.0000229400000000, 0.0082578200000000, 0.0000380700000000 ] - [ 0.0062543000000000, 0.0010182100000000, -0.0050230600000000 ] - [ -0.0024076200000000, 0.0018768100000000, 0.0014602800000000 ] - [ -0.0023439900000000, 0.0018472100000000, 0.0014212600000000 ] - [ -0.0022661600000000, 0.0021095800000000, 0.0012833500000000 ] - [ -0.1499992800000000, 0.0053005700000000, -0.0104028300000000 ] - [ 0.0002738700000000, 0.0068511800000000, -0.0000137900000000 ] - [ 0.0002295700000000, 0.0068454600000000, -0.0016474100000000 ] - [ 0.0000158100000000, 0.0068543900000000, -0.0000369600000000 ] - [ 0.0036934800000000, -0.0087403100000000, -0.0032857400000000 ] - [ -0.0015005400000000, -0.0067369800000000, -0.0005835200000000 ] - [ 0.0036954100000000, -0.0049395500000000, -0.0032817100000000 ] - [ -0.0015003300000000, -0.0069589800000000, -0.0005821100000000 ] - [ 0.0014955200000000, 0.0068467700000000, 0.0003976600000000 ] - [ 0.0014957200000000, 0.0068547000000000, -0.0004135900000000 ] - [ -0.0001195100000000, 0.0068514500000000, 0.0002026700000000 ] - [ -0.0001192400000000, 0.0068517500000000, 0.0002771600000000 ] - [ 0.0004490100000000, -0.0071304600000000, 0.0002809900000000 ] - [ 0.0005866400000000, -0.0070441900000000, 0.0000581300000000 ] - [ 0.0004538300000000, -0.0065693600000000, 0.0002847200000000 ] - [ 0.0005846900000000, -0.0066611700000000, 0.0000596400000000 ] - [ -0.0004149600000000, -0.0007040100000000, 0.0014692500000000 ] - [ 0.0000437700000000, 0.0000436900000000, 0.0001341500000000 ] - [ 0.0111981900000000, 0.0050617700000000, -0.0070777900000000 ] - [ 0.0013286100000000, -0.0001169400000000, 0.0001838000000000 ] - [ 0.0111944700000000, -0.0050951600000000, -0.0071975300000000 ] - [ 0.0013269100000000, 0.0000996900000000, 0.0001884800000000 ] - [ -0.0004234400000000, 0.0007173200000000, 0.0014899100000000 ] - [ 0.0000456600000000, -0.0000499100000000, 0.0001278400000000 ] - [ 0.0004536600000000, 0.0001110000000000, 0.0016253300000000 ] - [ 0.0020022600000000, 0.0000212000000000, -0.0002125600000000 ] - [ -0.0006656800000000, -0.0013412700000000, 0.0003829400000000 ] - [ 0.0008478900000000, 0.0004463500000000, 0.0022576200000000 ] - [ -0.0015699700000000, -0.0008055800000000, -0.0007148200000000 ] - [ -0.0017761600000000, 0.0006169200000000, -0.0006652900000000 ] - [ -0.0002837500000000, 0.0003853900000000, -0.0008372000000000 ] - [ -0.0003548900000000, 0.0004644500000000, -0.0008366800000000 ] - [ 0.0517375500000000, -0.0312596500000000, 0.0149548000000000 ] - [ 0.0009087100000000, 0.0006375600000000, 0.0005004000000000 ] - [ 0.0003535000000000, 0.0003117300000000, 0.0009825900000000 ] - [ 0.0003187500000000, 0.0004100800000000, 0.0009637400000000 ] - [ -0.0004548200000000, -0.0010113600000000, -0.0013867800000000 ] - [ -0.0010374300000000, 0.0005994200000000, -0.0016022800000000 ] - [ -0.0008207200000000, -0.0001968300000000, -0.0008640700000000 ] - [ -0.0007437600000000, -0.0003072600000000, -0.0008240400000000 ] - [ 0.0000374700000000, 0.0000790100000000, -0.0003063000000000 ] - [ 0.0000470300000000, 0.0001644600000000, -0.0003113800000000 ] - [ -0.0003220200000000, -0.0000943200000000, 0.0001942500000000 ] - [ -0.0010428100000000, -0.0001467500000000, 0.0000445500000000 ] - [ -0.0003224000000000, 0.0000967700000000, 0.0001983300000000 ] - [ -0.0010345100000000, 0.0001453400000000, 0.0000498600000000 ] - [ 0.0000393700000000, -0.0000812000000000, -0.0003105700000000 ] - [ 0.0000479700000000, -0.0001669600000000, -0.0003138000000000 ] - [ -0.0000573900000000, -0.0006400700000000, 0.0007398600000000 ] - [ 0.0000152900000000, -0.0005351500000000, 0.0007787800000000 ] - [ 0.0002905400000000, 0.0001727500000000, 0.0002026100000000 ] - [ -0.0002771000000000, -0.0014389000000000, 0.0000003700000000 ] - [ 0.0525647900000000, 0.0336378000000000, 0.0139983900000000 ] - [ 0.0001479900000000, 0.0002030800000000, -0.0011011500000000 ] - [ -0.0003956900000000, 0.0005359800000000, -0.0006144500000000 ] - [ -0.0004367300000000, 0.0004265600000000, -0.0006376100000000 ] - [ -0.0008155700000000, 0.0016581500000000, 0.0008882300000000 ] - [ -0.0010173600000000, 0.0002164000000000, 0.0009382100000000 ] - [ 0.0004727000000000, 0.0004582200000000, 0.0007642200000000 ] - [ 0.0004019600000000, 0.0003745500000000, 0.0007651500000000 ] - [ -0.0014002500000000, 0.0004869700000000, -0.0012059900000000 ] - [ 0.0000951100000000, -0.0012909700000000, 0.0006732300000000 ] - [ -0.0002800100000000, -0.0009634500000000, 0.0000252600000000 ] - [ 0.0012552800000000, -0.0008647500000000, -0.0018278500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019991400000000, -0.0021724800000000, 0.0036461500000000 ] - [ 0.0005708600000000, -0.0008642500000000, 0.0037820100000000 ] - [ 0.0012997000000000, -0.0026923500000000, 0.0027428200000000 ] - [ 0.0011347100000000, -0.0024794500000000, 0.0024318400000000 ] - [ -0.0032830900000000, -0.0039017100000000, -0.0030910400000000 ] - [ -0.0009076600000000, -0.0023766500000000, -0.0025382100000000 ] - [ -0.0010158600000000, -0.0024427800000000, -0.0024162000000000 ] - [ -0.0010182900000000, -0.0024661200000000, -0.0024571500000000 ] - [ 0.0036527400000000, -0.0016765900000000, -0.0017779500000000 ] - [ 0.0024419100000000, -0.0003628000000000, -0.0026527200000000 ] - [ 0.0026097900000000, -0.0022170900000000, -0.0013999400000000 ] - [ 0.0022523100000000, -0.0019608100000000, -0.0013028700000000 ] - [ 0.0025497300000000, -0.0004957800000000, 0.0003824100000000 ] - [ 0.0010631900000000, 0.0029644700000000, 0.0022576400000000 ] - [ 0.0013562600000000, 0.0024495400000000, 0.0027135500000000 ] - [ 0.0013558200000000, 0.0028722600000000, 0.0022856000000000 ] - [ -0.0000433000000000, -0.0083550200000000, 0.0000291800000000 ] - [ 0.0000296500000000, -0.0081330200000000, -0.0001233000000000 ] - [ 0.0000433000000000, -0.0083550200000000, -0.0000291800000000 ] - [ -0.0000296500000000, -0.0081330200000000, 0.0001233000000000 ] - [ -0.0021658600000000, -0.0019604800000000, 0.0012476700000000 ] - [ -0.0019072300000000, -0.0017318100000000, 0.0014816000000000 ] - [ -0.0022403500000000, -0.0020923100000000, 0.0015598800000000 ] - [ -0.0018927100000000, -0.0016593500000000, 0.0016075100000000 ] - [ -0.0006664500000000, 0.0021491500000000, -0.0024226500000000 ] - [ -0.0010796100000000, 0.0025749100000000, -0.0025824200000000 ] - [ -0.0007061600000000, 0.0021917200000000, -0.0023806700000000 ] - [ -0.0010107500000000, 0.0026367700000000, -0.0023393900000000 ] - [ 0.0025696300000000, -0.0013197300000000, 0.0010177500000000 ] - [ 0.0021966300000000, 0.0024823100000000, -0.0012265900000000 ] - [ 0.0024990900000000, 0.0018647900000000, -0.0014110400000000 ] - [ 0.0022856600000000, 0.0023438400000000, -0.0011114200000000 ] - [ 0.0000000000000000, 0.0204518800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0239507400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0085364000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081819000000000, 0.0000000000000000 ] - [ -0.0020954900000000, 0.0017741100000000, 0.0014332100000000 ] - [ -0.0032411200000000, 0.0035060500000000, 0.0010023600000000 ] - [ -0.0021634100000000, 0.0019084000000000, 0.0014966800000000 ] - [ -0.0021468800000000, 0.0019312700000000, 0.0014534200000000 ] - [ 0.0032830900000000, -0.0039017100000000, 0.0030910400000000 ] - [ 0.0009076600000000, -0.0023766500000000, 0.0025382100000000 ] - [ 0.0010158600000000, -0.0024427800000000, 0.0024162000000000 ] - [ 0.0010182900000000, -0.0024661200000000, 0.0024571500000000 ] - [ -0.0019991400000000, -0.0021724800000000, -0.0036461500000000 ] - [ -0.0005708600000000, -0.0008642500000000, -0.0037820100000000 ] - [ -0.0012997000000000, -0.0026923500000000, -0.0027428200000000 ] - [ -0.0011347100000000, -0.0024794500000000, -0.0024318400000000 ] - [ 0.0022403500000000, -0.0020923100000000, -0.0015598800000000 ] - [ 0.0018927100000000, -0.0016593500000000, -0.0016075100000000 ] - [ 0.0021658600000000, -0.0019604800000000, -0.0012476700000000 ] - [ 0.0019072300000000, -0.0017318100000000, -0.0014816000000000 ] - [ 0.0007061600000000, 0.0021917200000000, 0.0023806700000000 ] - [ 0.0010107500000000, 0.0026367700000000, 0.0023393900000000 ] - [ 0.0006664500000000, 0.0021491500000000, 0.0024226500000000 ] - [ 0.0010796100000000, 0.0025749100000000, 0.0025824200000000 ] - [ -0.0003301300000000, -0.0099615000000000, 0.0010084300000000 ] - [ 0.0001083000000000, -0.0077998800000000, -0.0003083200000000 ] - [ 0.0003301300000000, -0.0099615000000000, -0.0010084300000000 ] - [ -0.0001083000000000, -0.0077998800000000, 0.0003083200000000 ] - [ -0.0026097900000000, -0.0022170900000000, 0.0013999400000000 ] - [ -0.0022523100000000, -0.0019608100000000, 0.0013028700000000 ] - [ -0.0036527400000000, -0.0016765900000000, 0.0017779500000000 ] - [ -0.0024419100000000, -0.0003628000000000, 0.0026527200000000 ] - [ -0.0013562600000000, 0.0024495400000000, -0.0027135500000000 ] - [ -0.0013558200000000, 0.0028722600000000, -0.0022856000000000 ] - [ -0.0025497300000000, -0.0004957800000000, -0.0003824100000000 ] - [ -0.0010631900000000, 0.0029644700000000, -0.0022576400000000 ] - [ 0.0020954900000000, 0.0017741100000000, -0.0014332100000000 ] - [ 0.0032411200000000, 0.0035060500000000, -0.0010023600000000 ] - [ 0.0021634100000000, 0.0019084000000000, -0.0014966800000000 ] - [ 0.0021468800000000, 0.0019312700000000, -0.0014534200000000 ] - [ 0.0000000000000000, 0.0081137300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0083923100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081740600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0082277300000000, 0.0000000000000000 ] - [ -0.0025696300000000, -0.0013197300000000, -0.0010177500000000 ] - [ -0.0021966300000000, 0.0024823100000000, 0.0012265900000000 ] - [ -0.0024990900000000, 0.0018647900000000, 0.0014110400000000 ] - [ -0.0022856600000000, 0.0023438400000000, 0.0011114200000000 ] - [ 0.0000000000000000, -0.1371579100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081003300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0051789400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0073676300000000, 0.0000000000000000 ] - [ -0.0018954400000000, -0.0016008600000000, 0.0054860300000000 ] - [ 0.0001091000000000, -0.0060920800000000, -0.0004358200000000 ] - [ 0.0018954400000000, -0.0016008600000000, -0.0054860300000000 ] - [ -0.0001091000000000, -0.0060920800000000, 0.0004358200000000 ] - [ 0.0000000000000000, 0.0068557300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0068652100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0071464200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0071447200000000, 0.0000000000000000 ] - [ -0.0002842000000000, -0.0064390000000000, -0.0005496400000000 ] - [ -0.0001909200000000, -0.0070283000000000, -0.0002687000000000 ] - [ 0.0002842000000000, -0.0064390000000000, 0.0005496400000000 ] - [ 0.0001909200000000, -0.0070283000000000, 0.0002687000000000 ] - [ 0.0005668000000000, 0.0006136400000000, -0.0015248100000000 ] - [ -0.0001454700000000, -0.0005706900000000, 0.0004983000000000 ] - [ 0.0052700400000000, 0.0184841700000000, -0.0156546100000000 ] - [ 0.0001657800000000, -0.0011825600000000, -0.0004702000000000 ] - [ -0.0052700400000000, 0.0184841700000000, 0.0156546100000000 ] - [ -0.0001657800000000, -0.0011825600000000, 0.0004702000000000 ] - [ -0.0005668000000000, 0.0006136400000000, 0.0015248100000000 ] - [ 0.0001454700000000, -0.0005706900000000, -0.0004983000000000 ] - [ -0.0011532800000000, -0.0017487900000000, 0.0000461800000000 ] - [ -0.0003996500000000, 0.0001460600000000, 0.0013053800000000 ] - [ -0.0014119000000000, -0.0019081600000000, 0.0005053700000000 ] - [ -0.0001640000000000, -0.0000078800000000, -0.0000336200000000 ] - [ 0.0001091200000000, 0.0016526800000000, -0.0014945500000000 ] - [ -0.0003106600000000, -0.0002474500000000, -0.0010911800000000 ] - [ -0.0006410700000000, 0.0004719400000000, -0.0008731300000000 ] - [ -0.0006192800000000, 0.0002512200000000, -0.0008917600000000 ] - [ -0.0319761800000000, 0.0386560000000000, -0.0108501300000000 ] - [ 0.0003232300000000, -0.0004839800000000, 0.0008008400000000 ] - [ -0.0001486500000000, 0.0008091200000000, 0.0006076100000000 ] - [ 0.0004718500000000, 0.0000831300000000, 0.0007933000000000 ] - [ -0.0000549800000000, 0.0004152800000000, 0.0003409100000000 ] - [ -0.0002779000000000, -0.0010198600000000, -0.0003975800000000 ] - [ -0.0009515400000000, -0.0000995700000000, -0.0010499200000000 ] - [ -0.0007025900000000, -0.0004623500000000, -0.0009624400000000 ] - [ -0.0001368200000000, -0.0000383100000000, 0.0002637400000000 ] - [ -0.0000651400000000, -0.0002188200000000, 0.0003863800000000 ] - [ 0.0000583500000000, 0.0002204800000000, -0.0003565400000000 ] - [ -0.0004999100000000, 0.0000524200000000, -0.0005659500000000 ] - [ -0.0000583500000000, 0.0002204800000000, 0.0003565400000000 ] - [ 0.0004999100000000, 0.0000524200000000, 0.0005659500000000 ] - [ 0.0001368200000000, -0.0000383100000000, -0.0002637400000000 ] - [ 0.0000651400000000, -0.0002188200000000, -0.0003863800000000 ] - [ 0.0009515400000000, -0.0000995700000000, 0.0010499200000000 ] - [ 0.0007025900000000, -0.0004623500000000, 0.0009624400000000 ] - [ 0.0000549800000000, 0.0004152800000000, -0.0003409100000000 ] - [ 0.0002779000000000, -0.0010198600000000, 0.0003975800000000 ] - [ 0.0319761800000000, 0.0386560000000000, 0.0108501300000000 ] - [ -0.0003232300000000, -0.0004839800000000, -0.0008008400000000 ] - [ 0.0001486500000000, 0.0008091200000000, -0.0006076100000000 ] - [ -0.0004718500000000, 0.0000831300000000, -0.0007933000000000 ] - [ -0.0001091200000000, 0.0016526800000000, 0.0014945500000000 ] - [ 0.0003106600000000, -0.0002474500000000, 0.0010911800000000 ] - [ 0.0006410700000000, 0.0004719400000000, 0.0008731300000000 ] - [ 0.0006192800000000, 0.0002512200000000, 0.0008917600000000 ] - [ 0.0014119000000000, -0.0019081600000000, -0.0005053700000000 ] - [ 0.0001640000000000, -0.0000078800000000, 0.0000336200000000 ] - [ 0.0011532800000000, -0.0017487900000000, -0.0000461800000000 ] - [ 0.0003996500000000, 0.0001460600000000, -0.0013053800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002261900000000, -0.0028750700000000, 0.0013686900000000 ] - [ 0.0016492200000000, -0.0041899400000000, 0.0012242100000000 ] - [ 0.0009211100000000, -0.0023576200000000, 0.0022666300000000 ] - [ 0.0010873700000000, -0.0025697400000000, 0.0025749100000000 ] - [ 0.0010463300000000, -0.0011384200000000, -0.0019248200000000 ] - [ -0.0013193600000000, -0.0026741600000000, -0.0024761200000000 ] - [ -0.0012092200000000, -0.0026091400000000, -0.0026014500000000 ] - [ -0.0012046500000000, -0.0025836200000000, -0.0025533600000000 ] - [ 0.0008696400000000, -0.0023204500000000, -0.0010062500000000 ] - [ 0.0020761100000000, -0.0036403700000000, -0.0001318100000000 ] - [ 0.0019084000000000, -0.0017798300000000, -0.0013848400000000 ] - [ 0.0022664400000000, -0.0020354400000000, -0.0014793400000000 ] - [ -0.0003189800000000, 0.0055451900000000, 0.0046506600000000 ] - [ 0.0011609000000000, 0.0020866700000000, 0.0027536000000000 ] - [ 0.0008672800000000, 0.0025985500000000, 0.0023076600000000 ] - [ 0.0008667100000000, 0.0021783800000000, 0.0027251000000000 ] - [ 0.0000426400000000, -0.0081634500000000, -0.0000287200000000 ] - [ -0.0000299900000000, -0.0083841800000000, 0.0001242200000000 ] - [ -0.0000426400000000, -0.0081634500000000, 0.0000287200000000 ] - [ 0.0000299900000000, -0.0083841800000000, -0.0001242200000000 ] - [ -0.0023538100000000, -0.0020376200000000, 0.0015349100000000 ] - [ -0.0026158500000000, -0.0022645800000000, 0.0013050000000000 ] - [ -0.0022809800000000, -0.0019060900000000, 0.0012235000000000 ] - [ -0.0026256000000000, -0.0023380800000000, 0.0011757200000000 ] - [ -0.0015538600000000, 0.0029003200000000, -0.0025871100000000 ] - [ -0.0011437200000000, 0.0024755000000000, -0.0024266400000000 ] - [ -0.0015163500000000, 0.0028578100000000, -0.0026320500000000 ] - [ -0.0012137000000000, 0.0024117200000000, -0.0026742700000000 ] - [ 0.0019731000000000, 0.0053183900000000, -0.0038136600000000 ] - [ 0.0023214000000000, 0.0015157300000000, -0.0015558600000000 ] - [ 0.0020167300000000, 0.0021291700000000, -0.0013719700000000 ] - [ 0.0022365900000000, 0.0016540900000000, -0.0016731300000000 ] - [ 0.0000000000000000, -0.0042192900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0070511200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0079783500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0083345900000000, 0.0000000000000000 ] - [ -0.0024257900000000, 0.0022244600000000, 0.0013506100000000 ] - [ -0.0012855100000000, 0.0004834800000000, 0.0017827000000000 ] - [ -0.0023590300000000, 0.0020886000000000, 0.0012883700000000 ] - [ -0.0023735100000000, 0.0020663800000000, 0.0013296600000000 ] - [ -0.0010463300000000, -0.0011384200000000, 0.0019248200000000 ] - [ 0.0013193600000000, -0.0026741600000000, 0.0024761200000000 ] - [ 0.0012092200000000, -0.0026091400000000, 0.0026014500000000 ] - [ 0.0012046500000000, -0.0025836200000000, 0.0025533600000000 ] - [ -0.0002261900000000, -0.0028750700000000, -0.0013686900000000 ] - [ -0.0016492200000000, -0.0041899400000000, -0.0012242100000000 ] - [ -0.0009211100000000, -0.0023576200000000, -0.0022666300000000 ] - [ -0.0010873700000000, -0.0025697400000000, -0.0025749100000000 ] - [ 0.0022809800000000, -0.0019060900000000, -0.0012235000000000 ] - [ 0.0026256000000000, -0.0023380800000000, -0.0011757200000000 ] - [ 0.0023538100000000, -0.0020376200000000, -0.0015349100000000 ] - [ 0.0026158500000000, -0.0022645800000000, -0.0013050000000000 ] - [ 0.0015163500000000, 0.0028578100000000, 0.0026320500000000 ] - [ 0.0012137000000000, 0.0024117200000000, 0.0026742700000000 ] - [ 0.0015538600000000, 0.0029003200000000, 0.0025871100000000 ] - [ 0.0011437200000000, 0.0024755000000000, 0.0024266400000000 ] - [ 0.0003333000000000, -0.0065528200000000, -0.0010171100000000 ] - [ -0.0001081300000000, -0.0087150700000000, 0.0003075200000000 ] - [ -0.0003333000000000, -0.0065528200000000, 0.0010171100000000 ] - [ 0.0001081300000000, -0.0087150700000000, -0.0003075200000000 ] - [ -0.0019084000000000, -0.0017798300000000, 0.0013848400000000 ] - [ -0.0022664400000000, -0.0020354400000000, 0.0014793400000000 ] - [ -0.0008696400000000, -0.0023204500000000, 0.0010062500000000 ] - [ -0.0020761100000000, -0.0036403700000000, 0.0001318100000000 ] - [ -0.0008672800000000, 0.0025985500000000, -0.0023076600000000 ] - [ -0.0008667100000000, 0.0021783800000000, -0.0027251000000000 ] - [ 0.0003189800000000, 0.0055451900000000, -0.0046506600000000 ] - [ -0.0011609000000000, 0.0020866700000000, -0.0027536000000000 ] - [ 0.0024257900000000, 0.0022244600000000, -0.0013506100000000 ] - [ 0.0012855100000000, 0.0004834800000000, -0.0017827000000000 ] - [ 0.0023590300000000, 0.0020886000000000, -0.0012883700000000 ] - [ 0.0023735100000000, 0.0020663800000000, -0.0013296600000000 ] - [ 0.0000000000000000, 0.0084069600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0081247000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0083435800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0082891100000000, 0.0000000000000000 ] - [ -0.0019731000000000, 0.0053183900000000, 0.0038136600000000 ] - [ -0.0023214000000000, 0.0015157300000000, 0.0015558600000000 ] - [ -0.0020167300000000, 0.0021291700000000, 0.0013719700000000 ] - [ -0.0022365900000000, 0.0016540900000000, 0.0016731300000000 ] - [ 0.0000000000000000, 0.1501691000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0055976300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0085204600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0063365300000000, 0.0000000000000000 ] - [ 0.0019029400000000, -0.0121053800000000, -0.0055148500000000 ] - [ -0.0001084200000000, -0.0076053000000000, 0.0004366900000000 ] - [ -0.0019029400000000, -0.0121053800000000, 0.0055148500000000 ] - [ 0.0001084200000000, -0.0076053000000000, -0.0004366900000000 ] - [ 0.0000000000000000, 0.0068368500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0068395800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0065559700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0065539100000000, 0.0000000000000000 ] - [ 0.0002804000000000, -0.0072551000000000, 0.0005524900000000 ] - [ 0.0001924100000000, -0.0066700900000000, 0.0002687700000000 ] - [ -0.0002804000000000, -0.0072551000000000, -0.0005524900000000 ] - [ -0.0001924100000000, -0.0066700900000000, -0.0002687700000000 ] - [ -0.0005654800000000, -0.0006055700000000, 0.0015169700000000 ] - [ 0.0001437900000000, 0.0005656300000000, -0.0004939700000000 ] - [ -0.0054701100000000, -0.0187830900000000, 0.0162575500000000 ] - [ -0.0001637300000000, 0.0011790700000000, 0.0004621500000000 ] - [ 0.0054701100000000, -0.0187830900000000, -0.0162575500000000 ] - [ 0.0001637300000000, 0.0011790700000000, -0.0004621500000000 ] - [ 0.0005654800000000, -0.0006055700000000, -0.0015169700000000 ] - [ -0.0001437900000000, 0.0005656300000000, 0.0004939700000000 ] - [ 0.0019016300000000, 0.0009026800000000, 0.0015566200000000 ] - [ 0.0011590300000000, -0.0009917400000000, 0.0003075700000000 ] - [ 0.0021620900000000, 0.0010622200000000, 0.0010878200000000 ] - [ 0.0009315300000000, -0.0008380300000000, 0.0016261300000000 ] - [ -0.0008553100000000, -0.0008068900000000, -0.0001059600000000 ] - [ -0.0004506900000000, 0.0010879000000000, -0.0005109000000000 ] - [ -0.0001161400000000, 0.0003689700000000, -0.0007285300000000 ] - [ -0.0001355700000000, 0.0005878400000000, -0.0007090900000000 ] - [ 0.0316305500000000, -0.0372095000000000, 0.0120837900000000 ] - [ 0.0004400100000000, 0.0013311000000000, 0.0008026100000000 ] - [ 0.0009056500000000, 0.0000310700000000, 0.0009946200000000 ] - [ 0.0002851500000000, 0.0007559800000000, 0.0008089800000000 ] - [ -0.0006884500000000, -0.0012591900000000, -0.0019332600000000 ] - [ -0.0004802400000000, 0.0001849300000000, -0.0012055700000000 ] - [ 0.0001982900000000, -0.0007437500000000, -0.0005496400000000 ] - [ -0.0000545900000000, -0.0003789200000000, -0.0006385200000000 ] - [ 0.0001361000000000, 0.0000375900000000, -0.0002628800000000 ] - [ 0.0000667000000000, 0.0002213200000000, -0.0003915900000000 ] - [ -0.0000597300000000, -0.0002214700000000, 0.0003572700000000 ] - [ 0.0005054800000000, -0.0000494900000000, 0.0005625100000000 ] - [ 0.0000597300000000, -0.0002214700000000, -0.0003572700000000 ] - [ -0.0005054800000000, -0.0000494900000000, -0.0005625100000000 ] - [ -0.0001361000000000, 0.0000375900000000, 0.0002628800000000 ] - [ -0.0000667000000000, 0.0002213200000000, 0.0003915900000000 ] - [ -0.0001982900000000, -0.0007437500000000, 0.0005496400000000 ] - [ 0.0000545900000000, -0.0003789200000000, 0.0006385200000000 ] - [ 0.0006884500000000, -0.0012591900000000, 0.0019332600000000 ] - [ 0.0004802400000000, 0.0001849300000000, 0.0012055700000000 ] - [ -0.0316305500000000, -0.0372095000000000, -0.0120837900000000 ] - [ -0.0004400100000000, 0.0013311000000000, -0.0008026100000000 ] - [ -0.0009056500000000, 0.0000310700000000, -0.0009946200000000 ] - [ -0.0002851500000000, 0.0007559800000000, -0.0008089800000000 ] - [ 0.0008553100000000, -0.0008068900000000, 0.0001059600000000 ] - [ 0.0004506900000000, 0.0010879000000000, 0.0005109000000000 ] - [ 0.0001161400000000, 0.0003689700000000, 0.0007285300000000 ] - [ 0.0001355700000000, 0.0005878400000000, 0.0007090900000000 ] - [ -0.0021620900000000, 0.0010622200000000, -0.0010878200000000 ] - [ -0.0009315300000000, -0.0008380300000000, -0.0016261300000000 ] - [ -0.0019016300000000, 0.0009026800000000, -0.0015566200000000 ] - [ -0.0011590300000000, -0.0009917400000000, -0.0003075700000000 ]- atom: 81 displacement: [ -0.0031522977635148, 0.0000000000000000, 0.0094901537822176 ] forces: - [ -0.0006873700000000, -0.0033782900000000, 0.0006248400000000 ] - [ 0.0010889300000000, -0.0030480000000000, 0.0022847800000000 ] - [ 0.0012677500000000, -0.0026931500000000, 0.0029501100000000 ] - [ 0.0010228700000000, -0.0024548600000000, 0.0026395300000000 ] - [ -0.0012743500000000, -0.0025325700000000, -0.0020699300000000 ] - [ -0.0011367700000000, -0.0024981700000000, -0.0025467800000000 ] - [ -0.0011529300000000, -0.0025516800000000, -0.0023204000000000 ] - [ -0.0011137400000000, -0.0025416600000000, -0.0023923800000000 ] - [ 0.0047373100000000, -0.0012459400000000, -0.0018647300000000 ] - [ 0.0024028000000000, -0.0015035000000000, -0.0016146900000000 ] - [ 0.0019569200000000, -0.0018417900000000, -0.0011568300000000 ] - [ 0.0022964400000000, -0.0020981100000000, -0.0012504100000000 ] - [ 0.0066220200000000, 0.0006582400000000, 0.0080155000000000 ] - [ 0.0011406400000000, 0.0030210900000000, 0.0020252200000000 ] - [ 0.0008574600000000, 0.0027012600000000, 0.0024797300000000 ] - [ 0.0008087900000000, 0.0021013100000000, 0.0029831700000000 ] - [ 0.0000112800000000, -0.0081553100000000, 0.0000328000000000 ] - [ -0.0000144600000000, -0.0082202800000000, -0.0000188900000000 ] - [ 0.0000114700000000, -0.0083621700000000, 0.0000331400000000 ] - [ -0.0000140400000000, -0.0082985000000000, -0.0000207900000000 ] - [ -0.0021702400000000, -0.0019886500000000, 0.0014484200000000 ] - [ -0.0017884900000000, -0.0016062700000000, 0.0016182700000000 ] - [ -0.0023635000000000, -0.0019759500000000, 0.0012816700000000 ] - [ -0.0027210600000000, -0.0023946300000000, 0.0012069600000000 ] - [ -0.0006771900000000, 0.0022008700000000, -0.0021409900000000 ] - [ -0.0010103700000000, 0.0025038800000000, -0.0024957400000000 ] - [ -0.0016200800000000, 0.0028776000000000, -0.0025494400000000 ] - [ -0.0011870600000000, 0.0025475500000000, -0.0025864800000000 ] - [ -0.0057041200000000, 0.0034753300000000, -0.0001581400000000 ] - [ 0.0024635900000000, 0.0015300500000000, -0.0017782100000000 ] - [ 0.0025415400000000, 0.0018383800000000, -0.0012012400000000 ] - [ 0.0022402400000000, 0.0024587000000000, -0.0008412400000000 ] - [ 0.0015559100000000, 0.0082849000000000, -0.0046911400000000 ] - [ 0.0006728800000000, 0.0082333700000000, -0.0018967300000000 ] - [ -0.0001896900000000, 0.0082552800000000, 0.0005142700000000 ] - [ 0.0000009200000000, 0.0082594200000000, 0.0000338700000000 ] - [ -0.0021664400000000, 0.0019982000000000, 0.0011451600000000 ] - [ -0.0024534800000000, 0.0020248200000000, 0.0018056800000000 ] - [ -0.0022940900000000, 0.0020065000000000, 0.0015421300000000 ] - [ -0.0022476200000000, 0.0019964100000000, 0.0014975600000000 ] - [ 0.0009345800000000, -0.0024947400000000, 0.0029360800000000 ] - [ 0.0010876300000000, -0.0025532700000000, 0.0024585300000000 ] - [ 0.0010714600000000, -0.0024978400000000, 0.0026903700000000 ] - [ 0.0011068700000000, -0.0025090500000000, 0.0026122100000000 ] - [ -0.0028927600000000, -0.0016783900000000, -0.0043829600000000 ] - [ -0.0011371300000000, -0.0020164900000000, -0.0027081500000000 ] - [ -0.0009503600000000, -0.0023564600000000, -0.0020540700000000 ] - [ -0.0011981500000000, -0.0025911800000000, -0.0023650500000000 ] - [ 0.0021618900000000, -0.0020210600000000, -0.0015030200000000 ] - [ 0.0017986500000000, -0.0016029200000000, -0.0015763300000000 ] - [ 0.0023470300000000, -0.0020101300000000, -0.0013324700000000 ] - [ 0.0027332400000000, -0.0023911000000000, -0.0011665500000000 ] - [ 0.0006013400000000, 0.0021728900000000, 0.0024572200000000 ] - [ 0.0010382300000000, 0.0025009500000000, 0.0024273500000000 ] - [ 0.0015439700000000, 0.0028489600000000, 0.0028672700000000 ] - [ 0.0012133800000000, 0.0025475300000000, 0.0025098900000000 ] - [ -0.0003258800000000, -0.0098553700000000, 0.0008797100000000 ] - [ 0.0001181400000000, -0.0076279100000000, -0.0003220300000000 ] - [ -0.0003267100000000, -0.0066473100000000, 0.0008790300000000 ] - [ 0.0001185100000000, -0.0088895400000000, -0.0003229400000000 ] - [ -0.0025607600000000, -0.0021544700000000, 0.0016290700000000 ] - [ -0.0022220000000000, -0.0018954200000000, 0.0015322200000000 ] - [ 0.0002309500000000, -0.0027549100000000, 0.0009275300000000 ] - [ -0.0021108200000000, -0.0025080900000000, 0.0011522600000000 ] - [ -0.0013632500000000, 0.0023458600000000, -0.0025284500000000 ] - [ -0.0014100700000000, 0.0029474200000000, -0.0020218500000000 ] - [ 0.0044964700000000, 0.0043957400000000, 0.0031054900000000 ] - [ -0.0010816900000000, 0.0020256800000000, -0.0029772200000000 ] - [ 0.0023576000000000, 0.0020006100000000, -0.0016382000000000 ] - [ 0.0020603200000000, 0.0019500900000000, -0.0009843100000000 ] - [ 0.0022273400000000, 0.0019916100000000, -0.0012413900000000 ] - [ 0.0022727400000000, 0.0020017400000000, -0.0012847300000000 ] - [ -0.0000453700000000, 0.0082607100000000, -0.0000738300000000 ] - [ -0.0000006200000000, 0.0082584000000000, -0.0000664400000000 ] - [ 0.0000503800000000, 0.0082592200000000, 0.0000715200000000 ] - [ 0.0000005100000000, 0.0082585100000000, 0.0000562300000000 ] - [ -0.0100927200000000, 0.0005206100000000, 0.0026091200000000 ] - [ -0.0020543300000000, 0.0024664700000000, 0.0010017400000000 ] - [ -0.0019712900000000, 0.0021547300000000, 0.0015790300000000 ] - [ -0.0022799500000000, 0.0015368800000000, 0.0019441400000000 ] - [ 0.0374151300000000, 0.0082275300000000, -0.1119470800000000 ] - [ -0.0000996300000000, 0.0068461300000000, 0.0002783800000000 ] - [ -0.0016345400000000, 0.0068481100000000, 0.0052141700000000 ] - [ -0.0000394300000000, 0.0068504800000000, 0.0002820000000000 ] - [ -0.0042698100000000, -0.0010666000000000, 0.0132073400000000 ] - [ -0.0000798800000000, -0.0072974600000000, 0.0001148900000000 ] - [ -0.0042926000000000, -0.0127010000000000, 0.0132716600000000 ] - [ -0.0000812000000000, -0.0064052600000000, 0.0001131000000000 ] - [ -0.0008646200000000, 0.0068474600000000, -0.0004604900000000 ] - [ -0.0000936800000000, 0.0068509900000000, -0.0002039500000000 ] - [ 0.0003018000000000, 0.0068490900000000, 0.0005175000000000 ] - [ 0.0002301200000000, 0.0068466200000000, 0.0004936400000000 ] - [ 0.0001235900000000, -0.0072793700000000, 0.0002455500000000 ] - [ -0.0001279700000000, -0.0070449100000000, 0.0000264800000000 ] - [ 0.0001284100000000, -0.0064150700000000, 0.0002396900000000 ] - [ -0.0001298900000000, -0.0066558400000000, 0.0000265400000000 ] - [ 0.0016080100000000, 0.0024675400000000, -0.0049867400000000 ] - [ 0.0001809300000000, -0.0000672100000000, -0.0005516500000000 ] - [ -0.0107382400000000, -0.0168759400000000, 0.0317881400000000 ] - [ -0.0002929200000000, 0.0004806500000000, 0.0009318800000000 ] - [ -0.0102841700000000, 0.0157401200000000, 0.0304242900000000 ] - [ -0.0002936900000000, -0.0004730600000000, 0.0009330500000000 ] - [ 0.0016090100000000, -0.0024501100000000, -0.0049897500000000 ] - [ 0.0001809700000000, 0.0000675400000000, -0.0005527300000000 ] - [ -0.0014604900000000, -0.0026380600000000, -0.0009152900000000 ] - [ 0.0000458900000000, 0.0001547000000000, 0.0010444700000000 ] - [ 0.0028036900000000, 0.0018299800000000, 0.0004737200000000 ] - [ 0.0004115200000000, -0.0008856600000000, 0.0012539300000000 ] - [ 0.0009139300000000, 0.0005134000000000, 0.0000482500000000 ] - [ -0.0003395700000000, 0.0006821600000000, -0.0004852600000000 ] - [ -0.0008062300000000, 0.0003235000000000, -0.0012097100000000 ] - [ -0.0006686300000000, 0.0001823400000000, -0.0011764200000000 ] - [ -0.0027388700000000, -0.0000815500000000, 0.0104110100000000 ] - [ -0.0000615900000000, 0.0003655100000000, 0.0023973500000000 ] - [ 0.0005316900000000, 0.0004282800000000, 0.0000835000000000 ] - [ 0.0005400300000000, 0.0004502100000000, 0.0001125900000000 ] - [ -0.0013109500000000, 0.0000917000000000, -0.0007867200000000 ] - [ -0.0004561700000000, -0.0006510600000000, -0.0005228600000000 ] - [ -0.0001462200000000, -0.0005307100000000, -0.0008944500000000 ] - [ -0.0000941100000000, -0.0003540600000000, -0.0009134200000000 ] - [ -0.0001052100000000, 0.0001036200000000, -0.0003575700000000 ] - [ 0.0000959200000000, 0.0002418100000000, -0.0005033300000000 ] - [ 0.0001456500000000, -0.0000683500000000, 0.0002834900000000 ] - [ -0.0000711400000000, -0.0002267100000000, 0.0003129700000000 ] - [ 0.0001464700000000, 0.0000695200000000, 0.0002852800000000 ] - [ -0.0000816300000000, 0.0002261600000000, 0.0003059800000000 ] - [ -0.0001041700000000, -0.0001056700000000, -0.0003585200000000 ] - [ 0.0000959900000000, -0.0002422100000000, -0.0005019100000000 ] - [ 0.0006084500000000, -0.0003096300000000, 0.0007057200000000 ] - [ 0.0006626000000000, -0.0004868300000000, 0.0006866400000000 ] - [ -0.0005665300000000, -0.0009372500000000, 0.0008152400000000 ] - [ 0.0003029200000000, -0.0001820500000000, 0.0010831100000000 ] - [ -0.0036226700000000, 0.0007337600000000, 0.0087613200000000 ] - [ -0.0008234100000000, 0.0004968700000000, 0.0007935200000000 ] - [ -0.0002285300000000, 0.0004095400000000, -0.0015196400000000 ] - [ -0.0002175500000000, 0.0003889900000000, -0.0014902500000000 ] - [ 0.0016648300000000, 0.0003231500000000, 0.0016442500000000 ] - [ 0.0004187700000000, 0.0001613900000000, 0.0011140200000000 ] - [ -0.0000542500000000, 0.0005213300000000, 0.0003908600000000 ] - [ 0.0000821900000000, 0.0006589800000000, 0.0004231700000000 ] - [ 0.0020483200000000, -0.0026679500000000, -0.0011210400000000 ] - [ -0.0003498200000000, 0.0000467000000000, -0.0003542300000000 ] - [ -0.0022119800000000, 0.0017984400000000, -0.0025223500000000 ] - [ -0.0007148700000000, -0.0009973800000000, -0.0005570600000000 ]- atom: 97 displacement: [ 0.0099999999871464, 0.0000000000000000, -0.0000005070228627 ] forces: - [ 0.0010717500000000, -0.0025389200000000, 0.0025638600000000 ] - [ 0.0010584200000000, -0.0024654100000000, 0.0025851500000000 ] - [ 0.0070655500000000, 0.0009219900000000, 0.0026068000000000 ] - [ 0.0011819600000000, -0.0026586500000000, 0.0021518300000000 ] - [ -0.0011748800000000, -0.0025571700000000, -0.0025214700000000 ] - [ -0.0011557300000000, -0.0025421300000000, -0.0024579400000000 ] - [ -0.0008296200000000, -0.0022146100000000, -0.0026022900000000 ] - [ -0.0011092400000000, -0.0025386000000000, -0.0024648700000000 ] - [ 0.0019684400000000, -0.0018103800000000, -0.0012345300000000 ] - [ 0.0022272500000000, -0.0020557700000000, -0.0013433100000000 ] - [ 0.0025348600000000, -0.0018879600000000, -0.0013785000000000 ] - [ 0.0022929000000000, -0.0021655600000000, -0.0012616500000000 ] - [ 0.0008232800000000, 0.0025262700000000, 0.0024187400000000 ] - [ 0.0009254800000000, 0.0022753600000000, 0.0028700100000000 ] - [ 0.0012534800000000, 0.0024739800000000, 0.0026003400000000 ] - [ 0.0011299600000000, 0.0025566600000000, 0.0024590800000000 ] - [ -0.0001197700000000, -0.0080439800000000, -0.0000085000000000 ] - [ 0.0000082300000000, -0.0083568000000000, -0.0000309000000000 ] - [ 0.0000130200000000, -0.0082088300000000, -0.0000228500000000 ] - [ 0.0000050100000000, -0.0082761500000000, 0.0000252600000000 ] - [ -0.0026059800000000, -0.0018571500000000, 0.0015962100000000 ] - [ -0.0025750000000000, -0.0023083400000000, 0.0011930500000000 ] - [ -0.0022344600000000, -0.0019846400000000, 0.0014414300000000 ] - [ -0.0022096200000000, -0.0019662400000000, 0.0014222900000000 ] - [ -0.0014884600000000, 0.0027991200000000, -0.0023788100000000 ] - [ -0.0012416300000000, 0.0024703300000000, -0.0026761000000000 ] - [ -0.0010695800000000, 0.0025037200000000, -0.0024421300000000 ] - [ -0.0010778000000000, 0.0025104900000000, -0.0024860200000000 ] - [ 0.0022489200000000, 0.0019905400000000, -0.0013124800000000 ] - [ 0.0022373100000000, 0.0020177300000000, -0.0013044100000000 ] - [ 0.0113384300000000, -0.0033091700000000, 0.0011074900000000 ] - [ 0.0023692300000000, 0.0016171800000000, -0.0016900000000000 ] - [ -0.0000625900000000, 0.0081025800000000, 0.0001765300000000 ] - [ -0.0000072700000000, 0.0082957200000000, 0.0000246000000000 ] - [ 0.0022766600000000, 0.0076564900000000, -0.0016780300000000 ] - [ 0.0003212100000000, 0.0079685200000000, -0.0000460600000000 ] - [ -0.0022928900000000, 0.0020545500000000, 0.0013677800000000 ] - [ -0.0023703700000000, 0.0020021800000000, 0.0014465600000000 ] - [ -0.0021793500000000, 0.0019313400000000, 0.0011897800000000 ] - [ -0.0021078100000000, 0.0017629200000000, 0.0015717000000000 ] - [ 0.0011528300000000, -0.0025475000000000, 0.0025696500000000 ] - [ 0.0011441700000000, -0.0025409700000000, 0.0025231400000000 ] - [ 0.0007349400000000, -0.0022520400000000, 0.0026319400000000 ] - [ 0.0009818300000000, -0.0025817800000000, 0.0023350100000000 ] - [ -0.0009683800000000, -0.0025741800000000, -0.0024086600000000 ] - [ -0.0010919200000000, -0.0024917800000000, -0.0025488000000000 ] - [ -0.0013975900000000, -0.0025217300000000, -0.0025911200000000 ] - [ -0.0012953400000000, -0.0027725500000000, -0.0021382100000000 ] - [ 0.0023427500000000, -0.0020647000000000, -0.0015959000000000 ] - [ 0.0024121300000000, -0.0022334500000000, -0.0012109200000000 ] - [ 0.0022261200000000, -0.0019416700000000, -0.0014154600000000 ] - [ 0.0021535800000000, -0.0019931300000000, -0.0013407600000000 ] - [ 0.0013931000000000, 0.0028340900000000, 0.0024081400000000 ] - [ 0.0011133600000000, 0.0025098300000000, 0.0025452300000000 ] - [ 0.0010473500000000, 0.0024908200000000, 0.0024888400000000 ] - [ 0.0010653600000000, 0.0025062300000000, 0.0025512900000000 ] - [ 0.0022952300000000, -0.0088595000000000, -0.0016870100000000 ] - [ 0.0003195400000000, -0.0085484500000000, -0.0000456300000000 ] - [ -0.0000626700000000, -0.0084132700000000, 0.0001772200000000 ] - [ -0.0000073800000000, -0.0082208600000000, 0.0000249500000000 ] - [ 0.0071346000000000, -0.0075862400000000, 0.0040078700000000 ] - [ -0.0021472800000000, -0.0023817800000000, 0.0010898200000000 ] - [ -0.0022707200000000, -0.0020088900000000, 0.0014714100000000 ] - [ -0.0022828500000000, -0.0019819800000000, 0.0014794400000000 ] - [ 0.0050459800000000, 0.0061715900000000, -0.0023151800000000 ] - [ -0.0010407900000000, 0.0023927000000000, -0.0028573500000000 ] - [ -0.0011503100000000, 0.0025131900000000, -0.0024466600000000 ] - [ -0.0011625500000000, 0.0025868500000000, -0.0024216200000000 ] - [ 0.0022859600000000, 0.0020143600000000, -0.0013426400000000 ] - [ 0.0023114700000000, 0.0020323300000000, -0.0013627200000000 ] - [ 0.0019135700000000, 0.0021433700000000, -0.0011873100000000 ] - [ 0.0019426800000000, 0.0016904800000000, -0.0015892300000000 ] - [ 0.0000133000000000, 0.0083078400000000, -0.0000235300000000 ] - [ 0.0000050400000000, 0.0082402300000000, 0.0000247400000000 ] - [ -0.0001193200000000, 0.0084729500000000, -0.0000087400000000 ] - [ 0.0000083000000000, 0.0081602700000000, -0.0000316600000000 ] - [ -0.0019845700000000, 0.0021075400000000, 0.0014067500000000 ] - [ -0.0022241100000000, 0.0018297200000000, 0.0015220000000000 ] - [ -0.0025501100000000, 0.0021858400000000, 0.0015491200000000 ] - [ -0.0022977400000000, 0.0019395100000000, 0.0014420500000000 ] - [ -0.0004180000000000, 0.0074129600000000, 0.0015537900000000 ] - [ 0.0000441400000000, 0.0067091400000000, 0.0002051600000000 ] - [ 0.0111664500000000, 0.0122399300000000, -0.0073683500000000 ] - [ 0.0013294000000000, 0.0070161500000000, 0.0001320600000000 ] - [ 0.0112258900000000, -0.0015029200000000, -0.0073421400000000 ] - [ 0.0013252500000000, -0.0066833300000000, 0.0001325400000000 ] - [ -0.0004195500000000, -0.0062851800000000, 0.0015576500000000 ] - [ 0.0000449300000000, -0.0069971700000000, 0.0002055200000000 ] - [ 0.0000471800000000, 0.0067837200000000, 0.0001162300000000 ] - [ 0.0000387500000000, 0.0067144600000000, -0.0000972400000000 ] - [ -0.0010370300000000, 0.0063444200000000, -0.0004254700000000 ] - [ -0.0003223100000000, 0.0069089800000000, 0.0000469100000000 ] - [ -0.0010412800000000, -0.0073539600000000, -0.0004258800000000 ] - [ -0.0003214600000000, -0.0067905000000000, 0.0000468200000000 ] - [ 0.0000475100000000, -0.0069207200000000, 0.0001163200000000 ] - [ 0.0000379800000000, -0.0069885900000000, -0.0000968800000000 ] - [ -0.0588988200000000, -0.0067669300000000, 0.0141242400000000 ] - [ -0.0002974500000000, 0.0001005000000000, 0.0005058600000000 ] - [ 0.0003751400000000, 0.0004809000000000, -0.0011207400000000 ] - [ 0.0001040100000000, 0.0001802600000000, -0.0004021600000000 ] - [ 0.0005292800000000, -0.0012899900000000, -0.0026717500000000 ] - [ -0.0001222600000000, 0.0001255200000000, -0.0001336900000000 ] - [ 0.0005290600000000, -0.0012907400000000, -0.0026742000000000 ] - [ -0.0001234900000000, 0.0001256100000000, -0.0001324500000000 ] - [ 0.0021450100000000, 0.0020833400000000, 0.0001183500000000 ] - [ 0.0002430700000000, -0.0022159800000000, 0.0003849500000000 ] - [ 0.0001566900000000, -0.0006037200000000, 0.0006286700000000 ] - [ 0.0003545400000000, -0.0003458700000000, 0.0005977000000000 ] - [ -0.0004119800000000, 0.0003824600000000, -0.0008612400000000 ] - [ -0.0003024900000000, 0.0004474500000000, -0.0008542900000000 ] - [ 0.0018824800000000, 0.0007393100000000, 0.0001721300000000 ] - [ -0.0002484600000000, 0.0007221000000000, -0.0005453200000000 ] - [ 0.0007236700000000, 0.0002311400000000, 0.0007091500000000 ] - [ 0.0003689300000000, 0.0005519600000000, 0.0005657200000000 ] - [ -0.0024243400000000, 0.0005573800000000, 0.0015214600000000 ] - [ -0.0006202800000000, 0.0012635900000000, 0.0013153800000000 ] - [ 0.0003570400000000, -0.0008039800000000, -0.0006901100000000 ] - [ -0.0000433900000000, -0.0003435400000000, -0.0008545800000000 ] - [ -0.0006106000000000, -0.0004477800000000, -0.0009035900000000 ] - [ -0.0004960000000000, -0.0003026000000000, -0.0008271700000000 ] - [ 0.0004068400000000, 0.0001265600000000, -0.0001969300000000 ] - [ 0.0004083300000000, 0.0001300200000000, -0.0002013700000000 ] - [ -0.0000155800000000, 0.0000309300000000, -0.0000729600000000 ] - [ -0.0000146700000000, 0.0000320500000000, -0.0000734300000000 ] - [ -0.0000556600000000, -0.0000809000000000, -0.0000284400000000 ] - [ -0.0000558200000000, 0.0002167800000000, 0.0003267700000000 ] - [ -0.0000544500000000, 0.0002129900000000, 0.0003216200000000 ] - [ -0.0000549600000000, -0.0000808400000000, -0.0000276900000000 ] - [ 0.0026402000000000, -0.0001073900000000, 0.0017746600000000 ] - [ 0.0005044800000000, -0.0001201300000000, 0.0010544900000000 ] - [ 0.0003423300000000, -0.0004596100000000, 0.0007402000000000 ] - [ 0.0004540300000000, -0.0003928700000000, 0.0007473600000000 ] - [ -0.0005917800000000, 0.0002431600000000, -0.0009693500000000 ] - [ -0.0003982900000000, 0.0004958000000000, -0.0010031400000000 ] - [ 0.0013911400000000, 0.0029325800000000, -0.0014871000000000 ] - [ -0.0005164700000000, -0.0013718600000000, -0.0012136800000000 ] - [ 0.0001453000000000, 0.0003920000000000, 0.0006967200000000 ] - [ 0.0002593000000000, 0.0005387400000000, 0.0007726800000000 ] - [ 0.0011065300000000, 0.0000422100000000, 0.0009094900000000 ] - [ 0.0007105200000000, 0.0004989100000000, 0.0007467300000000 ] - [ -0.0031729700000000, -0.0002787400000000, -0.0000892200000000 ] - [ -0.0013743600000000, 0.0004115500000000, -0.0002902900000000 ] - [ -0.0000250200000000, -0.0006150800000000, -0.0008893300000000 ] - [ -0.0003850200000000, -0.0002891800000000, -0.0010342900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010643700000000, -0.0025398900000000, 0.0026035100000000 ] - [ 0.0010817500000000, -0.0025007600000000, 0.0026406500000000 ] - [ 0.0041428800000000, 0.0022223300000000, 0.0020053000000000 ] - [ 0.0010973600000000, -0.0032553300000000, 0.0020191500000000 ] - [ -0.0011794200000000, -0.0025557800000000, -0.0024812300000000 ] - [ -0.0011533100000000, -0.0025793300000000, -0.0024657700000000 ] - [ -0.0004704800000000, -0.0019318100000000, -0.0022306300000000 ] - [ -0.0012992400000000, -0.0026229300000000, -0.0025124100000000 ] - [ 0.0019089200000000, -0.0016533200000000, -0.0010969700000000 ] - [ 0.0023131200000000, -0.0020556000000000, -0.0015814600000000 ] - [ 0.0026997100000000, -0.0016180500000000, -0.0015405900000000 ] - [ 0.0021400300000000, -0.0026363600000000, -0.0008132200000000 ] - [ 0.0008426300000000, 0.0028838000000000, 0.0020985100000000 ] - [ 0.0008446000000000, 0.0019235200000000, 0.0030759000000000 ] - [ 0.0011915200000000, 0.0028464600000000, 0.0030403400000000 ] - [ 0.0012046800000000, 0.0025122700000000, 0.0023227600000000 ] - [ -0.0000475600000000, -0.0082244200000000, -0.0000116500000000 ] - [ 0.0000152400000000, -0.0083597000000000, -0.0000447500000000 ] - [ 0.0000288800000000, -0.0081857200000000, 0.0000063800000000 ] - [ -0.0000024600000000, -0.0082771100000000, 0.0000543200000000 ] - [ -0.0020313000000000, -0.0018273700000000, 0.0013116700000000 ] - [ -0.0029115800000000, -0.0025786700000000, 0.0011085900000000 ] - [ -0.0022211400000000, -0.0019774200000000, 0.0015148300000000 ] - [ -0.0022037000000000, -0.0019418100000000, 0.0014689400000000 ] - [ -0.0017645400000000, 0.0030684800000000, -0.0026297300000000 ] - [ -0.0009704200000000, 0.0024022800000000, -0.0025185600000000 ] - [ -0.0010862000000000, 0.0025088900000000, -0.0023850100000000 ] - [ -0.0010547700000000, 0.0024904800000000, -0.0024223900000000 ] - [ 0.0023017800000000, 0.0020149800000000, -0.0012634000000000 ] - [ 0.0022304900000000, 0.0020380800000000, -0.0012526300000000 ] - [ -0.0020174400000000, 0.0077831000000000, -0.0042166200000000 ] - [ 0.0024549000000000, 0.0012301000000000, -0.0017508600000000 ] - [ -0.0001139300000000, 0.0081164200000000, 0.0003142500000000 ] - [ 0.0000046800000000, 0.0083453400000000, 0.0000083300000000 ] - [ -0.0013162700000000, 0.0133262100000000, 0.0039403700000000 ] - [ 0.0000848700000000, 0.0074823200000000, -0.0002460300000000 ] - [ -0.0023282300000000, 0.0020571300000000, 0.0014130400000000 ] - [ -0.0023056100000000, 0.0020165700000000, 0.0014100200000000 ] - [ -0.0023783200000000, 0.0021229300000000, 0.0012535100000000 ] - [ -0.0016266000000000, 0.0014522900000000, 0.0016648700000000 ] - [ 0.0011362200000000, -0.0025415500000000, 0.0026256200000000 ] - [ 0.0011670900000000, -0.0025607400000000, 0.0025875700000000 ] - [ 0.0004566200000000, -0.0019804100000000, 0.0023801400000000 ] - [ 0.0012537100000000, -0.0026504600000000, 0.0024912400000000 ] - [ -0.0010313800000000, -0.0022034800000000, -0.0019716200000000 ] - [ -0.0010184200000000, -0.0025356100000000, -0.0026840300000000 ] - [ -0.0013791200000000, -0.0021628500000000, -0.0029141000000000 ] - [ -0.0013778500000000, -0.0031251500000000, -0.0019322900000000 ] - [ 0.0021443500000000, -0.0018734200000000, -0.0015296500000000 ] - [ 0.0028933300000000, -0.0025414400000000, -0.0011212100000000 ] - [ 0.0021924300000000, -0.0019385900000000, -0.0013718700000000 ] - [ 0.0022120200000000, -0.0019783700000000, -0.0013734600000000 ] - [ 0.0017505100000000, 0.0031128500000000, 0.0027810900000000 ] - [ 0.0009247700000000, 0.0024258600000000, 0.0024982600000000 ] - [ 0.0010424500000000, 0.0024914100000000, 0.0025298800000000 ] - [ 0.0010684800000000, 0.0024687100000000, 0.0025433500000000 ] - [ -0.0013757900000000, -0.0031070100000000, 0.0041190000000000 ] - [ 0.0000840800000000, -0.0090342800000000, -0.0002434500000000 ] - [ -0.0001136700000000, -0.0083977200000000, 0.0003143400000000 ] - [ 0.0000047200000000, -0.0081716400000000, 0.0000083700000000 ] - [ -0.0063687200000000, 0.0037223200000000, -0.0013799200000000 ] - [ -0.0020631300000000, -0.0027687500000000, 0.0010315300000000 ] - [ -0.0022167200000000, -0.0019831000000000, 0.0015198100000000 ] - [ -0.0022869200000000, -0.0019612600000000, 0.0015290100000000 ] - [ 0.0020671700000000, 0.0073495000000000, -0.0029595000000000 ] - [ -0.0011236500000000, 0.0017964400000000, -0.0029866700000000 ] - [ -0.0011573000000000, 0.0025116300000000, -0.0024053300000000 ] - [ -0.0011407400000000, 0.0025512300000000, -0.0023678400000000 ] - [ 0.0022978200000000, 0.0020213300000000, -0.0012682900000000 ] - [ 0.0023145500000000, 0.0020563100000000, -0.0013141200000000 ] - [ 0.0024899400000000, 0.0021714500000000, -0.0014696900000000 ] - [ 0.0016074200000000, 0.0014183700000000, -0.0016754000000000 ] - [ 0.0000288400000000, 0.0083315000000000, 0.0000061400000000 ] - [ -0.0000024300000000, 0.0082401200000000, 0.0000539300000000 ] - [ -0.0000478000000000, 0.0082932000000000, -0.0000125600000000 ] - [ 0.0000154500000000, 0.0081565500000000, -0.0000453000000000 ] - [ -0.0018209300000000, 0.0023758000000000, 0.0012448400000000 ] - [ -0.0023800700000000, 0.0013603200000000, 0.0019707300000000 ] - [ -0.0026128100000000, 0.0023444100000000, 0.0016881000000000 ] - [ -0.0022053100000000, 0.0019401300000000, 0.0011989500000000 ] - [ -0.0007094700000000, 0.0074582600000000, 0.0023525300000000 ] - [ 0.0000460500000000, 0.0062856100000000, -0.0000556500000000 ] - [ 0.0051712400000000, 0.0255978800000000, -0.0157703600000000 ] - [ -0.0001074800000000, 0.0056659500000000, 0.0004654900000000 ] - [ 0.0049854900000000, 0.0116696900000000, -0.0152132900000000 ] - [ -0.0001092100000000, -0.0080283700000000, 0.0004700700000000 ] - [ -0.0007112600000000, -0.0062442000000000, 0.0023573500000000 ] - [ 0.0000472300000000, -0.0074202900000000, -0.0000585000000000 ] - [ 0.0001646800000000, 0.0066287200000000, 0.0003081900000000 ] - [ 0.0000804300000000, 0.0068134100000000, 0.0001379000000000 ] - [ -0.0001472700000000, 0.0068979500000000, -0.0002861300000000 ] - [ -0.0000947800000000, 0.0070716600000000, -0.0001059000000000 ] - [ -0.0001441600000000, -0.0067971100000000, -0.0002853800000000 ] - [ -0.0000959400000000, -0.0066310700000000, -0.0001037000000000 ] - [ 0.0001649700000000, -0.0070753400000000, 0.0003090100000000 ] - [ 0.0000798800000000, -0.0068910300000000, 0.0001367300000000 ] - [ -0.0067675400000000, -0.0751752500000000, 0.0325501800000000 ] - [ 0.0001001500000000, 0.0011481100000000, -0.0002637700000000 ] - [ 0.0004814900000000, 0.0010285100000000, -0.0016161000000000 ] - [ 0.0001801600000000, 0.0002888700000000, -0.0005744700000000 ] - [ 0.0012878600000000, -0.0040011400000000, -0.0038351600000000 ] - [ -0.0001237800000000, 0.0008127900000000, 0.0004117600000000 ] - [ 0.0012916700000000, -0.0040305800000000, -0.0038456800000000 ] - [ -0.0001266700000000, 0.0008176700000000, 0.0004193400000000 ] - [ 0.0043520000000000, 0.0028313100000000, 0.0010601200000000 ] - [ 0.0000398300000000, 0.0008300500000000, 0.0018245400000000 ] - [ 0.0000333900000000, -0.0008206400000000, 0.0004919500000000 ] - [ 0.0006570400000000, -0.0001701000000000, 0.0004399800000000 ] - [ -0.0004879900000000, 0.0003375100000000, -0.0009638900000000 ] - [ -0.0003727400000000, 0.0003995800000000, -0.0009504500000000 ] - [ -0.0002611200000000, -0.0004302100000000, -0.0004734300000000 ] - [ -0.0004309300000000, 0.0009922400000000, -0.0004750500000000 ] - [ 0.0007409300000000, 0.0000633800000000, 0.0007452000000000 ] - [ 0.0002836600000000, 0.0007152700000000, 0.0003612400000000 ] - [ -0.0030164900000000, 0.0035536000000000, -0.0013781400000000 ] - [ 0.0000649700000000, 0.0016843700000000, 0.0019514400000000 ] - [ 0.0000998300000000, -0.0007961000000000, -0.0006930500000000 ] - [ -0.0001747400000000, -0.0001200500000000, -0.0007869300000000 ] - [ -0.0007918300000000, -0.0005227600000000, -0.0010879100000000 ] - [ -0.0005526400000000, -0.0000455000000000, -0.0009550700000000 ] - [ 0.0001287700000000, -0.0001411800000000, 0.0003554900000000 ] - [ 0.0001286200000000, -0.0001406500000000, 0.0003554400000000 ] - [ 0.0000311200000000, 0.0001424000000000, -0.0003292200000000 ] - [ 0.0000322500000000, 0.0001438800000000, -0.0003302900000000 ] - [ -0.0002146700000000, -0.0000120700000000, -0.0000680600000000 ] - [ 0.0000801200000000, -0.0000109400000000, 0.0000184100000000 ] - [ 0.0000805100000000, -0.0000120600000000, 0.0000175800000000 ] - [ -0.0002159000000000, -0.0000112500000000, -0.0000666000000000 ] - [ 0.0004796700000000, -0.0012741300000000, 0.0011229800000000 ] - [ 0.0003264800000000, 0.0001520200000000, 0.0011259500000000 ] - [ 0.0002679800000000, -0.0005036800000000, 0.0006381700000000 ] - [ 0.0003867100000000, -0.0004388900000000, 0.0006521500000000 ] - [ -0.0007158500000000, 0.0000257200000000, -0.0011077000000000 ] - [ -0.0000981700000000, 0.0006702800000000, -0.0011619000000000 ] - [ 0.0036170200000000, 0.0036882900000000, -0.0005428000000000 ] - [ -0.0007208000000000, 0.0016805200000000, 0.0002297800000000 ] - [ -0.0000337400000000, 0.0003175200000000, 0.0005136100000000 ] - [ 0.0002049900000000, 0.0007929700000000, 0.0006457800000000 ] - [ 0.0008549700000000, 0.0000462300000000, 0.0009083900000000 ] - [ 0.0005818300000000, 0.0007213500000000, 0.0008156400000000 ] - [ -0.0037559000000000, 0.0026977800000000, -0.0029650800000000 ] - [ -0.0006906700000000, 0.0008341800000000, 0.0003422500000000 ] - [ -0.0000089400000000, -0.0007822100000000, -0.0008530300000000 ] - [ -0.0004723600000000, -0.0001249200000000, -0.0012388400000000 ]- atom: 97 displacement: [ -0.0031522977635148, 0.0000000000000000, 0.0094901537822176 ] forces: - [ 0.0011862700000000, -0.0024657100000000, 0.0022352400000000 ] - [ 0.0012129200000000, -0.0026236900000000, 0.0021789800000000 ] - [ 0.0008049200000000, -0.0028306300000000, 0.0061912900000000 ] - [ 0.0009055200000000, -0.0016873400000000, 0.0036859700000000 ] - [ -0.0009257800000000, -0.0023981500000000, -0.0025926200000000 ] - [ -0.0010271300000000, -0.0024346200000000, -0.0025813300000000 ] - [ -0.0019945900000000, -0.0033418800000000, -0.0028210700000000 ] - [ -0.0012713500000000, -0.0025180200000000, -0.0024992300000000 ] - [ 0.0028941000000000, -0.0021907000000000, -0.0016309400000000 ] - [ 0.0022575600000000, -0.0019381800000000, -0.0013913300000000 ] - [ 0.0015048300000000, -0.0022912600000000, -0.0015971500000000 ] - [ 0.0023064500000000, -0.0012976500000000, -0.0022106000000000 ] - [ 0.0018093700000000, 0.0022626600000000, 0.0028462800000000 ] - [ 0.0015969500000000, 0.0032008000000000, 0.0017901800000000 ] - [ 0.0007894500000000, 0.0023780900000000, 0.0018464400000000 ] - [ 0.0011137700000000, 0.0025680100000000, 0.0024761300000000 ] - [ 0.0000722300000000, -0.0082625300000000, 0.0000356600000000 ] - [ -0.0000035800000000, -0.0081212600000000, 0.0001019300000000 ] - [ -0.0000501300000000, -0.0083648400000000, -0.0000543100000000 ] - [ -0.0000028100000000, -0.0082864600000000, -0.0000836100000000 ] - [ -0.0020726900000000, -0.0020260900000000, 0.0016421000000000 ] - [ -0.0013226600000000, -0.0011339900000000, 0.0018002100000000 ] - [ -0.0023383600000000, -0.0020450300000000, 0.0011463400000000 ] - [ -0.0024087800000000, -0.0021305500000000, 0.0011654700000000 ] - [ -0.0001412100000000, 0.0017322500000000, -0.0022848100000000 ] - [ -0.0009317100000000, 0.0025795900000000, -0.0022491500000000 ] - [ -0.0012149800000000, 0.0025974700000000, -0.0027943200000000 ] - [ -0.0011894600000000, 0.0025660200000000, -0.0026982600000000 ] - [ 0.0022278900000000, 0.0020051700000000, -0.0016845500000000 ] - [ 0.0022753200000000, 0.0018474300000000, -0.0017284100000000 ] - [ 0.0002716300000000, 0.0017634700000000, 0.0015811300000000 ] - [ 0.0018826700000000, 0.0028798400000000, -0.0003274400000000 ] - [ 0.0002060900000000, 0.0087439600000000, -0.0005786700000000 ] - [ 0.0000125000000000, 0.0081175900000000, -0.0000862600000000 ] - [ -0.0023204600000000, 0.0101858100000000, 0.0070291400000000 ] - [ -0.0001560500000000, 0.0092327500000000, 0.0004424000000000 ] - [ -0.0021343100000000, 0.0019051500000000, 0.0013420200000000 ] - [ -0.0020969400000000, 0.0018919300000000, 0.0013514600000000 ] - [ -0.0024762700000000, 0.0020611100000000, 0.0014355100000000 ] - [ -0.0031336000000000, 0.0028000900000000, 0.0009659400000000 ] - [ 0.0010062000000000, -0.0024548600000000, 0.0022134600000000 ] - [ 0.0010325000000000, -0.0024852700000000, 0.0023095500000000 ] - [ 0.0020777200000000, -0.0033142500000000, 0.0027162000000000 ] - [ 0.0012932600000000, -0.0024733200000000, 0.0027602800000000 ] - [ -0.0014327300000000, -0.0026677300000000, -0.0031637000000000 ] - [ -0.0011101500000000, -0.0024801700000000, -0.0025306000000000 ] - [ -0.0004153700000000, -0.0027818500000000, -0.0021693300000000 ] - [ -0.0006235900000000, -0.0018473800000000, -0.0032105600000000 ] - [ 0.0020469900000000, -0.0019370600000000, -0.0013453000000000 ] - [ 0.0013861000000000, -0.0011914000000000, -0.0018220400000000 ] - [ 0.0023880500000000, -0.0020905700000000, -0.0014439300000000 ] - [ 0.0024221100000000, -0.0021038000000000, -0.0014323800000000 ] - [ 0.0002237100000000, 0.0017012600000000, 0.0021888600000000 ] - [ 0.0009548600000000, 0.0025322100000000, 0.0025118700000000 ] - [ 0.0012965300000000, 0.0026503900000000, 0.0024171400000000 ] - [ 0.0011929900000000, 0.0026124200000000, 0.0024205800000000 ] - [ -0.0024156900000000, -0.0060931700000000, 0.0073143100000000 ] - [ -0.0001561300000000, -0.0072796800000000, 0.0004436600000000 ] - [ 0.0002063200000000, -0.0077729500000000, -0.0005791700000000 ] - [ 0.0000128000000000, -0.0083977200000000, -0.0000866200000000 ] - [ -0.0042670400000000, -0.0022288200000000, 0.0043810400000000 ] - [ -0.0026335200000000, -0.0011201400000000, 0.0024496400000000 ] - [ -0.0022933400000000, -0.0019922100000000, 0.0010995100000000 ] - [ -0.0022477100000000, -0.0021514700000000, 0.0010567200000000 ] - [ -0.0014095000000000, 0.0022208100000000, 0.0011679600000000 ] - [ -0.0013172800000000, 0.0033660600000000, -0.0013139900000000 ] - [ -0.0010362800000000, 0.0025831400000000, -0.0027750600000000 ] - [ -0.0010092300000000, 0.0024268600000000, -0.0028270800000000 ] - [ 0.0021839500000000, 0.0019550600000000, -0.0016382400000000 ] - [ 0.0021134800000000, 0.0018674800000000, -0.0016202200000000 ] - [ 0.0024521100000000, 0.0019738600000000, -0.0011422500000000 ] - [ 0.0031935700000000, 0.0028608200000000, -0.0009827400000000 ] - [ -0.0000499300000000, 0.0081508200000000, -0.0000543500000000 ] - [ -0.0000025400000000, 0.0082302400000000, -0.0000845500000000 ] - [ 0.0000720200000000, 0.0082572900000000, 0.0000346400000000 ] - [ -0.0000033500000000, 0.0083950600000000, 0.0001018100000000 ] - [ -0.0030195600000000, 0.0016997200000000, 0.0011903000000000 ] - [ -0.0022145000000000, 0.0026990700000000, 0.0005730100000000 ] - [ -0.0016301300000000, 0.0018040400000000, 0.0011552600000000 ] - [ -0.0022615300000000, 0.0020565900000000, 0.0013892400000000 ] - [ 0.0015386200000000, 0.0052210900000000, -0.0050187600000000 ] - [ 0.0001098700000000, 0.0073676900000000, -0.0005732500000000 ] - [ -0.0100836600000000, -0.0094683900000000, 0.0305129900000000 ] - [ -0.0002423800000000, 0.0063515200000000, 0.0009507500000000 ] - [ -0.0105244800000000, -0.0242153400000000, 0.0318374700000000 ] - [ -0.0002418800000000, -0.0073379000000000, 0.0009460100000000 ] - [ 0.0015338100000000, -0.0084599900000000, -0.0050055700000000 ] - [ 0.0001110800000000, -0.0063373600000000, -0.0005770700000000 ] - [ -0.0003111000000000, 0.0072428800000000, -0.0006362000000000 ] - [ -0.0003045400000000, 0.0071432500000000, -0.0004222800000000 ] - [ 0.0003676000000000, 0.0064693600000000, 0.0004552000000000 ] - [ 0.0002888800000000, 0.0064913700000000, 0.0003298200000000 ] - [ 0.0003756300000000, -0.0072170500000000, 0.0004578300000000 ] - [ 0.0002871700000000, -0.0072069500000000, 0.0003322000000000 ] - [ -0.0003113100000000, -0.0064573600000000, -0.0006357900000000 ] - [ -0.0003051700000000, -0.0065545900000000, -0.0004251200000000 ] - [ 0.0319726900000000, 0.0330298300000000, -0.0951139500000000 ] - [ 0.0005737400000000, -0.0002821000000000, -0.0019154400000000 ] - [ -0.0011836700000000, -0.0016876900000000, 0.0037864600000000 ] - [ -0.0004138500000000, -0.0006015500000000, 0.0013888000000000 ] - [ -0.0027076400000000, 0.0040607400000000, 0.0082386600000000 ] - [ -0.0000865900000000, -0.0004365500000000, 0.0002543700000000 ] - [ -0.0026958000000000, 0.0040374700000000, 0.0082065400000000 ] - [ -0.0000890500000000, -0.0004308500000000, 0.0002621300000000 ] - [ -0.0053949300000000, -0.0049644600000000, -0.0017218700000000 ] - [ -0.0002117600000000, 0.0009613700000000, -0.0002910400000000 ] - [ 0.0010704800000000, 0.0001788000000000, 0.0016208100000000 ] - [ 0.0001841600000000, -0.0007360800000000, 0.0015007900000000 ] - [ -0.0001840100000000, 0.0005399600000000, -0.0004292100000000 ] - [ -0.0002962200000000, 0.0005338900000000, -0.0004440700000000 ] - [ -0.0004445500000000, 0.0009535400000000, -0.0016946500000000 ] - [ -0.0003501500000000, -0.0002547300000000, -0.0015649000000000 ] - [ -0.0004633700000000, 0.0009805100000000, 0.0010651500000000 ] - [ 0.0003214800000000, 0.0000152100000000, 0.0014907700000000 ] - [ 0.0063952800000000, -0.0038447300000000, 0.0021454100000000 ] - [ 0.0012753400000000, 0.0019759200000000, 0.0002453500000000 ] - [ -0.0013420000000000, 0.0000913500000000, -0.0010274500000000 ] - [ -0.0010258800000000, -0.0004811800000000, -0.0008425800000000 ] - [ 0.0004311400000000, -0.0005197100000000, -0.0002370900000000 ] - [ 0.0001894100000000, -0.0008205500000000, -0.0003008500000000 ] - [ -0.0003194400000000, 0.0002980100000000, -0.0008164200000000 ] - [ -0.0003164900000000, 0.0002959200000000, -0.0008134300000000 ] - [ -0.0000660100000000, -0.0003244400000000, 0.0007990800000000 ] - [ -0.0000645100000000, -0.0003216400000000, 0.0007966200000000 ] - [ 0.0003271500000000, 0.0000074000000000, 0.0001270900000000 ] - [ -0.0000092900000000, -0.0000037500000000, 0.0000157600000000 ] - [ -0.0000090000000000, -0.0000029300000000, 0.0000185300000000 ] - [ 0.0003239600000000, 0.0000081600000000, 0.0001285600000000 ] - [ 0.0002805600000000, 0.0001051000000000, -0.0001045400000000 ] - [ 0.0004083200000000, -0.0010939400000000, 0.0000367900000000 ] - [ 0.0005735700000000, -0.0003003000000000, 0.0011740100000000 ] - [ 0.0004644900000000, -0.0003037700000000, 0.0011591500000000 ] - [ 0.0003164800000000, 0.0010214300000000, 0.0000195400000000 ] - [ -0.0005803700000000, 0.0000954200000000, -0.0001042600000000 ] - [ -0.0061155100000000, -0.0041050100000000, -0.0032865900000000 ] - [ -0.0009807500000000, 0.0018177100000000, -0.0018839300000000 ] - [ 0.0011908600000000, 0.0003212400000000, 0.0013643700000000 ] - [ 0.0009470400000000, 0.0000163800000000, 0.0012993300000000 ] - [ -0.0005810900000000, 0.0009293800000000, 0.0005765800000000 ] - [ -0.0002696900000000, 0.0003611200000000, 0.0007595000000000 ] - [ 0.0056900300000000, -0.0047035400000000, 0.0005335600000000 ] - [ 0.0005145700000000, 0.0011193500000000, -0.0013716100000000 ] - [ -0.0012174800000000, 0.0001381800000000, -0.0005342500000000 ] - [ -0.0004436100000000, -0.0008161300000000, -0.0001125200000000 ]- atom: 105 displacement: [ 0.0099999999871464, 0.0000000000000000, -0.0000005070228627 ] forces: - [ 0.0011284000000000, -0.0023970700000000, 0.0026440100000000 ] - [ 0.0012127500000000, -0.0026790400000000, 0.0024517700000000 ] - [ 0.0045797400000000, 0.0005673700000000, -0.0009742000000000 ] - [ 0.0014128600000000, -0.0027226000000000, 0.0024828900000000 ] - [ -0.0009221500000000, -0.0023968500000000, -0.0022091400000000 ] - [ -0.0012436800000000, -0.0024225000000000, -0.0022485100000000 ] - [ -0.0007480300000000, -0.0022866200000000, -0.0025836600000000 ] - [ -0.0009275200000000, -0.0024804400000000, -0.0027096700000000 ] - [ 0.0058458800000000, -0.0026680300000000, -0.0028929900000000 ] - [ 0.0025169300000000, -0.0023235000000000, -0.0011697100000000 ] - [ 0.0023592100000000, -0.0019983400000000, -0.0013841400000000 ] - [ 0.0023223100000000, -0.0021417100000000, -0.0012852700000000 ] - [ 0.0017238600000000, 0.0024769400000000, 0.0029878200000000 ] - [ 0.0031151500000000, 0.0035481400000000, 0.0013388400000000 ] - [ 0.0012109400000000, 0.0025991900000000, 0.0025913700000000 ] - [ 0.0011045700000000, 0.0025595800000000, 0.0024810500000000 ] - [ -0.0002786500000000, -0.0081315200000000, 0.0002568900000000 ] - [ -0.0001143100000000, -0.0083620800000000, -0.0001266800000000 ] - [ 0.0000090100000000, -0.0081928000000000, -0.0000725900000000 ] - [ 0.0000187600000000, -0.0082182900000000, -0.0000491300000000 ] - [ -0.0021148500000000, -0.0016843600000000, 0.0014537200000000 ] - [ -0.0001891200000000, -0.0020275200000000, 0.0011287600000000 ] - [ -0.0021981400000000, -0.0019573300000000, 0.0014015800000000 ] - [ -0.0022156100000000, -0.0019399900000000, 0.0014230500000000 ] - [ 0.0072057200000000, -0.0015763400000000, -0.0003761800000000 ] - [ -0.0009212900000000, 0.0022512800000000, -0.0025792500000000 ] - [ -0.0010368200000000, 0.0024777700000000, -0.0025076400000000 ] - [ -0.0010501500000000, 0.0024672800000000, -0.0024899700000000 ] - [ 0.0023646300000000, 0.0020540000000000, -0.0013988600000000 ] - [ 0.0021358700000000, 0.0019515200000000, -0.0013113700000000 ] - [ 0.0031039000000000, 0.0019314800000000, -0.0014149800000000 ] - [ 0.0047601900000000, -0.0004731500000000, -0.0038865700000000 ] - [ 0.0002214500000000, 0.0088860700000000, -0.0003332700000000 ] - [ -0.0000466200000000, 0.0081357900000000, 0.0000449000000000 ] - [ -0.0002101000000000, 0.0087810200000000, 0.0003215300000000 ] - [ -0.0000000600000000, 0.0081539700000000, -0.0000202700000000 ] - [ -0.0025111200000000, 0.0019805500000000, 0.0017879000000000 ] - [ -0.0020384700000000, 0.0017379000000000, 0.0017488500000000 ] - [ -0.0020413200000000, 0.0018583600000000, 0.0012126300000000 ] - [ -0.0019637000000000, 0.0018668100000000, 0.0013227500000000 ] - [ 0.0009714100000000, -0.0024029600000000, 0.0023404200000000 ] - [ 0.0010386100000000, -0.0024798200000000, 0.0024389200000000 ] - [ 0.0008187200000000, -0.0023313900000000, 0.0025542700000000 ] - [ 0.0007959100000000, -0.0026951600000000, 0.0023954100000000 ] - [ -0.0009912500000000, -0.0025948600000000, -0.0033194200000000 ] - [ -0.0011147200000000, -0.0027147000000000, -0.0023595400000000 ] - [ -0.0013808600000000, -0.0026371000000000, -0.0025916500000000 ] - [ -0.0013440100000000, -0.0027408000000000, -0.0024203300000000 ] - [ 0.0020847500000000, -0.0020425100000000, -0.0013306200000000 ] - [ 0.0013021300000000, -0.0013375900000000, -0.0016913900000000 ] - [ 0.0021668700000000, -0.0019067900000000, -0.0015258400000000 ] - [ 0.0021446500000000, -0.0019444000000000, -0.0015048500000000 ] - [ 0.0000403600000000, 0.0019328000000000, 0.0024011100000000 ] - [ 0.0009159800000000, 0.0024692200000000, 0.0025413700000000 ] - [ 0.0010387400000000, 0.0024502900000000, 0.0023837600000000 ] - [ 0.0010428800000000, 0.0024928300000000, 0.0024187500000000 ] - [ 0.0001690500000000, -0.0086676200000000, -0.0000041600000000 ] - [ 0.0147724900000000, -0.0159041500000000, 0.0042993600000000 ] - [ 0.0000005700000000, -0.0083998200000000, -0.0000048600000000 ] - [ 0.0000016100000000, -0.0082444000000000, 0.0000221300000000 ] - [ -0.0028279200000000, -0.0021500300000000, 0.0020245400000000 ] - [ -0.0024025000000000, -0.0022318400000000, 0.0012513500000000 ] - [ -0.0023874000000000, -0.0020195800000000, 0.0013426800000000 ] - [ -0.0022778100000000, -0.0021850500000000, 0.0012139600000000 ] - [ -0.0016536600000000, 0.0023950000000000, -0.0029882800000000 ] - [ -0.0017542000000000, 0.0030912700000000, -0.0016162900000000 ] - [ -0.0012124800000000, 0.0026314500000000, -0.0026599000000000 ] - [ -0.0011633400000000, 0.0025874300000000, -0.0025551300000000 ] - [ 0.0022213600000000, 0.0019911300000000, -0.0014983600000000 ] - [ 0.0021110900000000, 0.0018388400000000, -0.0015091200000000 ] - [ 0.0019024700000000, 0.0021439900000000, -0.0013671000000000 ] - [ 0.0020104800000000, 0.0018115600000000, -0.0014430600000000 ] - [ -0.0000660600000000, 0.0081427300000000, 0.0000538000000000 ] - [ -0.0000424800000000, 0.0082058300000000, 0.0000095400000000 ] - [ -0.0000989000000000, 0.0083612900000000, 0.0000424600000000 ] - [ 0.0000140500000000, 0.0080990000000000, -0.0002734800000000 ] - [ -0.0028038500000000, 0.0018170100000000, 0.0014907200000000 ] - [ -0.0021176300000000, 0.0025764400000000, 0.0004218100000000 ] - [ -0.0025403700000000, 0.0021834900000000, 0.0013693400000000 ] - [ -0.0024253200000000, 0.0021008700000000, 0.0013521400000000 ] - [ 0.0000839900000000, 0.0053198700000000, -0.0019099800000000 ] - [ 0.0016305700000000, 0.0060727100000000, 0.0001922700000000 ] - [ -0.0010355900000000, 0.0050595000000000, 0.0022176100000000 ] - [ 0.0004766800000000, 0.0063011000000000, 0.0001874100000000 ] - [ 0.0528996400000000, 0.0256834900000000, 0.0142888700000000 ] - [ 0.0005276600000000, -0.0067946100000000, -0.0002902800000000 ] - [ -0.0000214100000000, -0.0063197700000000, 0.0001532700000000 ] - [ -0.0000586600000000, -0.0069478800000000, 0.0001487300000000 ] - [ -0.0004385400000000, 0.0074258100000000, 0.0001004300000000 ] - [ -0.0003642800000000, 0.0071753600000000, 0.0001781900000000 ] - [ -0.0000854700000000, 0.0065319700000000, -0.0010180600000000 ] - [ -0.0006587500000000, 0.0067493200000000, -0.0002993900000000 ] - [ -0.0013976300000000, -0.0067770900000000, -0.0004229400000000 ] - [ -0.0011952300000000, -0.0063679600000000, 0.0009612300000000 ] - [ 0.0000235200000000, -0.0070902500000000, -0.0003009500000000 ] - [ 0.0000940600000000, -0.0071107000000000, -0.0004213400000000 ] - [ 0.0017658100000000, 0.0039902600000000, -0.0054958500000000 ] - [ -0.0001392800000000, -0.0003337100000000, -0.0006730800000000 ] - [ -0.0002194900000000, -0.0003430300000000, 0.0006582500000000 ] - [ -0.0000216800000000, 0.0002802400000000, -0.0002164800000000 ] - [ -0.0028175800000000, 0.0033883600000000, 0.0054540700000000 ] - [ -0.0010007300000000, 0.0003195100000000, 0.0006078700000000 ] - [ 0.0003509300000000, -0.0003674600000000, -0.0007695400000000 ] - [ -0.0000089200000000, 0.0000960300000000, -0.0000638400000000 ] - [ -0.0979194300000000, -0.0248629300000000, -0.0124210400000000 ] - [ -0.0001253200000000, -0.0001866300000000, 0.0007040300000000 ] - [ 0.0002196700000000, -0.0006493200000000, 0.0005358200000000 ] - [ 0.0003454800000000, -0.0002901900000000, 0.0007951200000000 ] - [ -0.0002860300000000, 0.0004477700000000, -0.0009054500000000 ] - [ -0.0003265800000000, 0.0005257700000000, -0.0009289300000000 ] - [ -0.0000070300000000, -0.0005672200000000, 0.0006488400000000 ] - [ 0.0001164800000000, 0.0019320200000000, 0.0003689700000000 ] - [ -0.0004013700000000, 0.0010281900000000, 0.0006303000000000 ] - [ -0.0006803500000000, 0.0011658300000000, -0.0016286300000000 ] - [ -0.0004013100000000, 0.0009662600000000, 0.0004814500000000 ] - [ -0.0006891700000000, 0.0003611400000000, 0.0008643100000000 ] - [ 0.0016478700000000, -0.0030561400000000, -0.0015935500000000 ] - [ 0.0016454700000000, 0.0007044200000000, -0.0015370000000000 ] - [ -0.0005729400000000, -0.0004433300000000, -0.0007222300000000 ] - [ -0.0005728000000000, -0.0003706800000000, -0.0007852100000000 ] - [ 0.0022577500000000, 0.0001084100000000, 0.0006653700000000 ] - [ 0.0001277900000000, -0.0000522100000000, 0.0000715100000000 ] - [ -0.0000368500000000, -0.0001126100000000, 0.0001957500000000 ] - [ 0.0000754200000000, 0.0000065400000000, 0.0001148600000000 ] - [ 0.0007331600000000, -0.0004786600000000, -0.0007721700000000 ] - [ 0.0003337300000000, -0.0002027700000000, -0.0005705800000000 ] - [ -0.0002309800000000, 0.0004106900000000, 0.0007747500000000 ] - [ -0.0001179100000000, 0.0001727700000000, 0.0005589800000000 ] - [ 0.0016528000000000, 0.0002739100000000, 0.0008451600000000 ] - [ 0.0016562300000000, -0.0001260700000000, 0.0008582200000000 ] - [ 0.0005614200000000, -0.0003825900000000, 0.0010239200000000 ] - [ 0.0005625400000000, -0.0003279000000000, 0.0009885900000000 ] - [ 0.0004411400000000, 0.0010195900000000, -0.0005071800000000 ] - [ -0.0008724600000000, -0.0001336700000000, -0.0004980900000000 ] - [ 0.0007380800000000, 0.0011401000000000, -0.0006749100000000 ] - [ 0.0001501700000000, 0.0001627100000000, -0.0010437400000000 ] - [ 0.0011077300000000, 0.0003317400000000, 0.0012078100000000 ] - [ 0.0008787600000000, 0.0000532500000000, 0.0010577300000000 ] - [ 0.0011071300000000, -0.0000014000000000, 0.0010712100000000 ] - [ 0.0008779200000000, 0.0003040600000000, 0.0010067100000000 ] - [ 0.0059170400000000, -0.0028468200000000, 0.0013547400000000 ] - [ -0.0004806800000000, 0.0000202900000000, -0.0008314300000000 ] - [ -0.0000573100000000, -0.0005594400000000, -0.0006811400000000 ] - [ -0.0003047700000000, -0.0003228200000000, -0.0007500600000000 ]- atom: 105 displacement: [ -0.0099999999871464, 0.0000000000000000, 0.0000005070228627 ] forces: - [ 0.0010938900000000, -0.0026526100000000, 0.0023681600000000 ] - [ 0.0010097600000000, -0.0023731800000000, 0.0025591000000000 ] - [ -0.0023957000000000, -0.0056216300000000, 0.0060107300000000 ] - [ 0.0008093800000000, -0.0023303300000000, 0.0025293500000000 ] - [ -0.0012997300000000, -0.0026503500000000, -0.0028014000000000 ] - [ -0.0009808500000000, -0.0026262300000000, -0.0027658300000000 ] - [ -0.0014740500000000, -0.0027608500000000, -0.0024285900000000 ] - [ -0.0012987800000000, -0.0025684600000000, -0.0023060000000000 ] - [ -0.0013184900000000, -0.0012907200000000, 0.0001600800000000 ] - [ 0.0019980900000000, -0.0016743700000000, -0.0016121000000000 ] - [ 0.0021588100000000, -0.0019953000000000, -0.0013997500000000 ] - [ 0.0021919900000000, -0.0018552700000000, -0.0014957100000000 ] - [ 0.0004992400000000, 0.0025712800000000, 0.0020243000000000 ] - [ -0.0008789900000000, 0.0014607300000000, 0.0037050400000000 ] - [ 0.0010114100000000, 0.0024501800000000, 0.0024202700000000 ] - [ 0.0011189900000000, 0.0024887200000000, 0.0025284800000000 ] - [ 0.0002787500000000, -0.0083859100000000, -0.0002571600000000 ] - [ 0.0001136100000000, -0.0081545900000000, 0.0001266500000000 ] - [ -0.0000091900000000, -0.0083234800000000, 0.0000728100000000 ] - [ -0.0000187900000000, -0.0082973800000000, 0.0000495000000000 ] - [ -0.0024014400000000, -0.0023140400000000, 0.0013275100000000 ] - [ -0.0045001300000000, -0.0021279500000000, 0.0015804800000000 ] - [ -0.0023226700000000, -0.0020415400000000, 0.0013825800000000 ] - [ -0.0023033600000000, -0.0020580500000000, 0.0013595800000000 ] - [ -0.0098038100000000, 0.0069247600000000, -0.0047763200000000 ] - [ -0.0013020900000000, 0.0028004500000000, -0.0024351100000000 ] - [ -0.0011863700000000, 0.0025737900000000, -0.0025046200000000 ] - [ -0.0011723900000000, 0.0025845100000000, -0.0025230600000000 ] - [ 0.0021553700000000, 0.0019460900000000, -0.0013841200000000 ] - [ 0.0023813500000000, 0.0020469200000000, -0.0014688200000000 ] - [ 0.0014130200000000, 0.0020677000000000, -0.0013651000000000 ] - [ -0.0002751100000000, 0.0044685500000000, 0.0011143700000000 ] - [ -0.0002200900000000, 0.0076321100000000, 0.0003316300000000 ] - [ 0.0000457600000000, 0.0083804300000000, -0.0000445300000000 ] - [ 0.0002119400000000, 0.0077388000000000, -0.0003207600000000 ] - [ 0.0000003500000000, 0.0083615400000000, 0.0000181000000000 ] - [ -0.0020076400000000, 0.0020148400000000, 0.0009924400000000 ] - [ -0.0024777900000000, 0.0022562700000000, 0.0010338100000000 ] - [ -0.0024795600000000, 0.0021384800000000, 0.0015691000000000 ] - [ -0.0025531200000000, 0.0021283800000000, 0.0014595500000000 ] - [ 0.0012509600000000, -0.0026478100000000, 0.0026705500000000 ] - [ 0.0011849500000000, -0.0025710700000000, 0.0025725400000000 ] - [ 0.0014033600000000, -0.0027202700000000, 0.0024592500000000 ] - [ 0.0014283600000000, -0.0023565000000000, 0.0026174200000000 ] - [ -0.0012298800000000, -0.0024529900000000, -0.0016987500000000 ] - [ -0.0011053800000000, -0.0023351500000000, -0.0026520600000000 ] - [ -0.0008412000000000, -0.0024106400000000, -0.0024210200000000 ] - [ -0.0008786400000000, -0.0023081000000000, -0.0025911500000000 ] - [ 0.0024363000000000, -0.0019545400000000, -0.0014533500000000 ] - [ 0.0032142100000000, -0.0026555500000000, -0.0010955700000000 ] - [ 0.0023517700000000, -0.0020889100000000, -0.0012580100000000 ] - [ 0.0023749000000000, -0.0020506000000000, -0.0012789900000000 ] - [ 0.0021812300000000, 0.0031147500000000, 0.0026133100000000 ] - [ 0.0013056700000000, 0.0025789600000000, 0.0024725400000000 ] - [ 0.0011838100000000, 0.0025979100000000, 0.0026296400000000 ] - [ 0.0011797200000000, 0.0025554100000000, 0.0025949600000000 ] - [ -0.0001678100000000, -0.0078525300000000, 0.0000045900000000 ] - [ -0.0144587200000000, -0.0009460100000000, -0.0041557900000000 ] - [ -0.0000008200000000, -0.0081177000000000, 0.0000055100000000 ] - [ -0.0000016600000000, -0.0082715400000000, -0.0000218600000000 ] - [ -0.0016872600000000, -0.0018493900000000, 0.0007596100000000 ] - [ -0.0021144400000000, -0.0017689000000000, 0.0015317400000000 ] - [ -0.0021324900000000, -0.0019792800000000, 0.0014413400000000 ] - [ -0.0022433500000000, -0.0018158000000000, 0.0015701600000000 ] - [ -0.0005688000000000, 0.0026582200000000, -0.0020234000000000 ] - [ -0.0004690500000000, 0.0019630500000000, -0.0033908500000000 ] - [ -0.0010101000000000, 0.0024215800000000, -0.0023508500000000 ] - [ -0.0010599300000000, 0.0024651300000000, -0.0024537400000000 ] - [ 0.0023002500000000, 0.0020083700000000, -0.0012859500000000 ] - [ 0.0024102400000000, 0.0021592500000000, -0.0012764500000000 ] - [ 0.0026148400000000, 0.0018563300000000, -0.0014131100000000 ] - [ 0.0025077400000000, 0.0021862200000000, -0.0013396800000000 ] - [ 0.0000664800000000, 0.0083731800000000, -0.0000545900000000 ] - [ 0.0000421300000000, 0.0083100000000000, -0.0000101900000000 ] - [ 0.0000977900000000, 0.0081575200000000, -0.0000425100000000 ] - [ -0.0000146800000000, 0.0084173500000000, 0.0002737100000000 ] - [ -0.0017152900000000, 0.0021789900000000, 0.0012924200000000 ] - [ -0.0023998200000000, 0.0014233800000000, 0.0023576700000000 ] - [ -0.0019763100000000, 0.0018130700000000, 0.0014120700000000 ] - [ -0.0020932900000000, 0.0018956000000000, 0.0014305400000000 ] - [ -0.0000878300000000, 0.0083746300000000, 0.0019038900000000 ] - [ -0.0016286900000000, 0.0076331000000000, -0.0001892500000000 ] - [ 0.0010294100000000, 0.0086337100000000, -0.0022108100000000 ] - [ -0.0004650900000000, 0.0073980800000000, -0.0001865700000000 ] - [ -0.0514003000000000, -0.0379265900000000, -0.0136548300000000 ] - [ -0.0005290000000000, -0.0069081000000000, 0.0002915900000000 ] - [ 0.0000221500000000, -0.0073823200000000, -0.0001508600000000 ] - [ 0.0000598900000000, -0.0067624600000000, -0.0001512100000000 ] - [ 0.0004373100000000, 0.0062740700000000, -0.0001017200000000 ] - [ 0.0003635400000000, 0.0065280700000000, -0.0001789800000000 ] - [ 0.0000795300000000, 0.0071605500000000, 0.0010196100000000 ] - [ 0.0006576400000000, 0.0069503200000000, 0.0002997500000000 ] - [ 0.0013962300000000, -0.0069242100000000, 0.0004216100000000 ] - [ 0.0011909000000000, -0.0073315400000000, -0.0009622600000000 ] - [ -0.0000239100000000, -0.0066136100000000, 0.0003007900000000 ] - [ -0.0000951700000000, -0.0065908600000000, 0.0004219200000000 ] - [ -0.0017678500000000, -0.0039772000000000, 0.0054629300000000 ] - [ 0.0001336900000000, 0.0003471700000000, 0.0006748100000000 ] - [ 0.0002171700000000, 0.0003398800000000, -0.0006541400000000 ] - [ 0.0000218500000000, -0.0002787500000000, 0.0002146100000000 ] - [ 0.0027785100000000, -0.0033834000000000, -0.0054251900000000 ] - [ 0.0009953500000000, -0.0003072100000000, -0.0006154800000000 ] - [ -0.0003496300000000, 0.0003651600000000, 0.0007655000000000 ] - [ 0.0000063800000000, -0.0000921600000000, 0.0000698600000000 ] - [ 0.0974620500000000, 0.0227350600000000, 0.0133174200000000 ] - [ 0.0008739100000000, -0.0006579200000000, 0.0008948400000000 ] - [ 0.0005255300000000, -0.0002009300000000, 0.0010609200000000 ] - [ 0.0004037200000000, -0.0005552100000000, 0.0008038000000000 ] - [ -0.0004618300000000, 0.0003987200000000, -0.0006939600000000 ] - [ -0.0004249300000000, 0.0003192300000000, -0.0006716800000000 ] - [ -0.0007313300000000, 0.0014113900000000, -0.0022379200000000 ] - [ -0.0008644600000000, -0.0010855700000000, -0.0019677500000000 ] - [ 0.0011448900000000, -0.0001775200000000, 0.0009669900000000 ] - [ 0.0014360100000000, -0.0003197500000000, 0.0032161500000000 ] - [ 0.0011463300000000, -0.0001157900000000, 0.0011160300000000 ] - [ 0.0014267300000000, 0.0004900400000000, 0.0007515600000000 ] - [ -0.0023932500000000, 0.0022115000000000, -0.0000049300000000 ] - [ -0.0023946300000000, -0.0015478600000000, -0.0000627500000000 ] - [ -0.0001813000000000, -0.0003990400000000, -0.0008773500000000 ] - [ -0.0001808300000000, -0.0004708700000000, -0.0008142300000000 ] - [ -0.0022640900000000, -0.0001096900000000, -0.0006664900000000 ] - [ -0.0001269800000000, 0.0000535900000000, -0.0000746800000000 ] - [ 0.0000348700000000, 0.0001093300000000, -0.0001917500000000 ] - [ -0.0000749200000000, -0.0000064600000000, -0.0001131200000000 ] - [ -0.0007313600000000, 0.0004767300000000, 0.0007703900000000 ] - [ -0.0003343500000000, 0.0002048500000000, 0.0005726700000000 ] - [ 0.0002324200000000, -0.0004136200000000, -0.0007792600000000 ] - [ 0.0001177100000000, -0.0001736000000000, -0.0005589800000000 ] - [ -0.0009029700000000, -0.0011204500000000, 0.0007522200000000 ] - [ -0.0009001800000000, -0.0007165200000000, 0.0007422100000000 ] - [ 0.0001916100000000, -0.0004605200000000, 0.0005775600000000 ] - [ 0.0001925700000000, -0.0005129600000000, 0.0006128900000000 ] - [ -0.0011818200000000, -0.0001664800000000, -0.0010915800000000 ] - [ 0.0001200100000000, 0.0009759100000000, -0.0011011800000000 ] - [ -0.0014804500000000, -0.0002878600000000, -0.0009228600000000 ] - [ -0.0009045000000000, 0.0006783700000000, -0.0005568500000000 ] - [ -0.0003570000000000, 0.0005120200000000, 0.0003923800000000 ] - [ -0.0001256600000000, 0.0007894800000000, 0.0005435100000000 ] - [ -0.0003577900000000, 0.0008484700000000, 0.0005279300000000 ] - [ -0.0001268900000000, 0.0005403400000000, 0.0005933900000000 ] - [ -0.0066237500000000, 0.0019787000000000, -0.0029345400000000 ] - [ -0.0002684000000000, -0.0008649200000000, -0.0007667300000000 ] - [ -0.0006888800000000, -0.0002881500000000, -0.0009172600000000 ] - [ -0.0004452100000000, -0.0005216300000000, -0.0008489900000000 ]- atom: 105 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010831200000000, -0.0023851700000000, 0.0025884300000000 ] - [ 0.0011561300000000, -0.0026450600000000, 0.0023896500000000 ] - [ 0.0041670500000000, 0.0043748900000000, -0.0047422000000000 ] - [ 0.0011480000000000, -0.0029381800000000, 0.0023468200000000 ] - [ -0.0010284300000000, -0.0024795300000000, -0.0025449600000000 ] - [ -0.0012271900000000, -0.0024900200000000, -0.0023005600000000 ] - [ -0.0009749800000000, -0.0024795400000000, -0.0024726000000000 ] - [ -0.0011777600000000, -0.0025215200000000, -0.0028342900000000 ] - [ 0.0010288700000000, 0.0045649400000000, 0.0044604400000000 ] - [ 0.0021897100000000, -0.0023983900000000, -0.0012649600000000 ] - [ 0.0023113300000000, -0.0018467700000000, -0.0014821500000000 ] - [ 0.0022418800000000, -0.0021352500000000, -0.0012956400000000 ] - [ 0.0012761200000000, 0.0021231000000000, 0.0028775900000000 ] - [ 0.0028335400000000, 0.0077651200000000, -0.0016285900000000 ] - [ 0.0011523000000000, 0.0025791300000000, 0.0025787800000000 ] - [ 0.0011044300000000, 0.0024306800000000, 0.0023882700000000 ] - [ 0.0000310100000000, -0.0080745900000000, 0.0000847200000000 ] - [ -0.0000674400000000, -0.0084614600000000, -0.0001273500000000 ] - [ 0.0000084600000000, -0.0082449100000000, -0.0000092200000000 ] - [ -0.0000083200000000, -0.0082466100000000, -0.0000440800000000 ] - [ -0.0022453300000000, -0.0021819700000000, 0.0014411100000000 ] - [ -0.0026379100000000, 0.0002132300000000, 0.0014059300000000 ] - [ -0.0022454800000000, -0.0019995800000000, 0.0013749700000000 ] - [ -0.0022574600000000, -0.0019816400000000, 0.0013826100000000 ] - [ -0.0085252500000000, 0.0082839800000000, -0.0044411700000000 ] - [ -0.0011297100000000, 0.0022574800000000, -0.0025391300000000 ] - [ -0.0010956900000000, 0.0025166100000000, -0.0025236100000000 ] - [ -0.0010920600000000, 0.0025122400000000, -0.0025176500000000 ] - [ 0.0023155300000000, 0.0020430000000000, -0.0014364500000000 ] - [ 0.0021824800000000, 0.0018996200000000, -0.0013372300000000 ] - [ 0.0027023800000000, 0.0016146100000000, -0.0015231300000000 ] - [ 0.0018633400000000, 0.0053142400000000, 0.0003854900000000 ] - [ 0.0001209900000000, 0.0087270100000000, -0.0003277200000000 ] - [ -0.0002142200000000, 0.0079424000000000, 0.0002246100000000 ] - [ -0.0000792700000000, 0.0087950900000000, 0.0003397600000000 ] - [ -0.0000211700000000, 0.0079275900000000, -0.0003130800000000 ] - [ -0.0022385200000000, 0.0021841600000000, 0.0012950400000000 ] - [ -0.0021254300000000, 0.0017180900000000, 0.0016426400000000 ] - [ -0.0023725000000000, 0.0021428500000000, 0.0013951200000000 ] - [ -0.0019867100000000, 0.0018574800000000, 0.0012783400000000 ] - [ 0.0010275900000000, -0.0024352500000000, 0.0023832400000000 ] - [ 0.0011259200000000, -0.0025486700000000, 0.0024819600000000 ] - [ 0.0009405500000000, -0.0024405700000000, 0.0025496300000000 ] - [ 0.0011061700000000, -0.0025780100000000, 0.0025408500000000 ] - [ -0.0012407600000000, -0.0024196100000000, -0.0028842700000000 ] - [ -0.0008499900000000, -0.0027533400000000, -0.0023948500000000 ] - [ -0.0011731100000000, -0.0024837900000000, -0.0025880700000000 ] - [ -0.0012375300000000, -0.0027163700000000, -0.0023928300000000 ] - [ 0.0022649400000000, -0.0020663600000000, -0.0013890700000000 ] - [ 0.0015776200000000, -0.0017372600000000, -0.0015932000000000 ] - [ 0.0022057400000000, -0.0020000800000000, -0.0013965600000000 ] - [ 0.0022589100000000, -0.0019573000000000, -0.0014754300000000 ] - [ 0.0006238200000000, 0.0022667200000000, 0.0023336400000000 ] - [ 0.0011071300000000, 0.0025305700000000, 0.0026064100000000 ] - [ 0.0010843200000000, 0.0025099600000000, 0.0024881500000000 ] - [ 0.0011121600000000, 0.0025276800000000, 0.0024400100000000 ] - [ 0.0000753500000000, -0.0087236600000000, 0.0000101400000000 ] - [ -0.0067656400000000, -0.0004117600000000, -0.0022291700000000 ] - [ -0.0000037800000000, -0.0083612700000000, 0.0000020600000000 ] - [ 0.0000060500000000, -0.0081911400000000, -0.0000033500000000 ] - [ -0.0025787200000000, -0.0018102100000000, 0.0016270000000000 ] - [ -0.0020790200000000, -0.0022692200000000, 0.0014366600000000 ] - [ -0.0023380400000000, -0.0019656500000000, 0.0013806300000000 ] - [ -0.0022307100000000, -0.0021377600000000, 0.0012747800000000 ] - [ -0.0013907800000000, 0.0022238900000000, -0.0029960900000000 ] - [ -0.0011854900000000, 0.0030989600000000, -0.0017548200000000 ] - [ -0.0011532700000000, 0.0025910100000000, -0.0026024800000000 ] - [ -0.0011097400000000, 0.0025494600000000, -0.0025144600000000 ] - [ 0.0022701200000000, 0.0020242500000000, -0.0014356300000000 ] - [ 0.0021813000000000, 0.0019029800000000, -0.0014625900000000 ] - [ 0.0021531000000000, 0.0021019900000000, -0.0013125900000000 ] - [ 0.0021780600000000, 0.0018535300000000, -0.0014206000000000 ] - [ -0.0000093000000000, 0.0082222300000000, -0.0000106300000000 ] - [ -0.0000430500000000, 0.0082284800000000, 0.0000107400000000 ] - [ -0.0000115000000000, 0.0082098300000000, -0.0000129900000000 ] - [ -0.0001447100000000, 0.0083403500000000, -0.0001317100000000 ] - [ -0.0027556600000000, 0.0017396500000000, 0.0016057800000000 ] - [ -0.0018059600000000, 0.0025491400000000, 0.0008422900000000 ] - [ -0.0023531000000000, 0.0020710000000000, 0.0014171300000000 ] - [ -0.0023195400000000, 0.0020624600000000, 0.0013584100000000 ] - [ 0.0005379200000000, 0.0055271000000000, -0.0021610600000000 ] - [ 0.0004480000000000, 0.0074158900000000, 0.0007534900000000 ] - [ -0.0009157100000000, 0.0053653500000000, 0.0020673100000000 ] - [ 0.0008707800000000, 0.0072630000000000, -0.0002003900000000 ] - [ 0.0329479900000000, 0.0313157300000000, 0.0113696300000000 ] - [ -0.0002185100000000, -0.0077531100000000, -0.0000036700000000 ] - [ 0.0001125100000000, -0.0064613400000000, 0.0000273200000000 ] - [ 0.0000089200000000, -0.0071884400000000, -0.0000291800000000 ] - [ -0.0002204400000000, 0.0071734500000000, 0.0000448600000000 ] - [ -0.0001150800000000, 0.0068108500000000, -0.0001066700000000 ] - [ 0.0005866100000000, 0.0076829900000000, -0.0003479600000000 ] - [ -0.0010181500000000, 0.0062498800000000, -0.0000924700000000 ] - [ 0.0001986000000000, -0.0075140400000000, 0.0003395900000000 ] - [ -0.0012318700000000, -0.0056236300000000, -0.0003086500000000 ] - [ 0.0000448000000000, -0.0070193800000000, -0.0002364700000000 ] - [ -0.0000362100000000, -0.0067988100000000, -0.0001157300000000 ] - [ 0.0025137400000000, 0.0032611500000000, -0.0039464000000000 ] - [ -0.0017904700000000, 0.0012554000000000, 0.0008657100000000 ] - [ -0.0001818400000000, -0.0003991100000000, 0.0005720900000000 ] - [ 0.0000749200000000, 0.0002514100000000, -0.0003138400000000 ] - [ -0.0001335500000000, 0.0031268400000000, 0.0044623600000000 ] - [ -0.0008379600000000, 0.0012602700000000, -0.0019035900000000 ] - [ 0.0001931600000000, -0.0003605200000000, -0.0005247900000000 ] - [ -0.0001322400000000, 0.0002958900000000, 0.0003791900000000 ] - [ -0.0239110000000000, -0.0807851800000000, -0.0030431800000000 ] - [ 0.0006127000000000, 0.0002537300000000, 0.0008728400000000 ] - [ 0.0001509700000000, -0.0006832500000000, 0.0007558600000000 ] - [ 0.0005074200000000, -0.0002464300000000, 0.0008494100000000 ] - [ -0.0003512700000000, 0.0003609600000000, -0.0007739800000000 ] - [ -0.0002742700000000, 0.0005995500000000, -0.0008485100000000 ] - [ -0.0013586500000000, 0.0000987400000000, -0.0016733000000000 ] - [ 0.0011299100000000, 0.0024454000000000, 0.0008860900000000 ] - [ -0.0001679400000000, 0.0011444200000000, 0.0006851800000000 ] - [ 0.0004384600000000, 0.0001259600000000, -0.0000835000000000 ] - [ -0.0002287000000000, 0.0011440200000000, 0.0005566300000000 ] - [ -0.0003706400000000, 0.0001258400000000, 0.0017488700000000 ] - [ -0.0014983200000000, 0.0002672100000000, -0.0007009400000000 ] - [ 0.0022547800000000, 0.0002744100000000, -0.0014462200000000 ] - [ -0.0004289600000000, -0.0004305100000000, -0.0007865000000000 ] - [ -0.0003569000000000, -0.0004306100000000, -0.0006730700000000 ] - [ 0.0003163700000000, -0.0008509100000000, 0.0006624800000000 ] - [ 0.0002993400000000, 0.0005704700000000, -0.0006098700000000 ] - [ -0.0000400300000000, -0.0000846700000000, 0.0001145100000000 ] - [ 0.0000270300000000, -0.0000201300000000, 0.0001302900000000 ] - [ 0.0003811000000000, -0.0003751400000000, -0.0004128000000000 ] - [ -0.0000764200000000, 0.0003000300000000, 0.0000364900000000 ] - [ 0.0000284000000000, -0.0001032800000000, 0.0001126400000000 ] - [ -0.0001176200000000, 0.0003722000000000, 0.0003843500000000 ] - [ 0.0006731900000000, -0.0003782400000000, 0.0008245800000000 ] - [ 0.0010765300000000, -0.0003773800000000, 0.0008289500000000 ] - [ 0.0004707200000000, -0.0003798500000000, 0.0008939700000000 ] - [ 0.0004181900000000, -0.0003787700000000, 0.0008899600000000 ] - [ 0.0002198800000000, 0.0012346300000000, -0.0005244300000000 ] - [ -0.0009318600000000, -0.0001240700000000, -0.0006185000000000 ] - [ 0.0003402000000000, 0.0013599500000000, -0.0006651300000000 ] - [ -0.0006339400000000, -0.0001764900000000, -0.0012598800000000 ] - [ 0.0008021900000000, 0.0003086500000000, 0.0009988900000000 ] - [ 0.0004969300000000, 0.0002282500000000, 0.0009568400000000 ] - [ 0.0004676800000000, 0.0003102200000000, 0.0008592500000000 ] - [ 0.0007451200000000, 0.0002297000000000, 0.0009383800000000 ] - [ 0.0020334100000000, -0.0063897600000000, 0.0000737300000000 ] - [ -0.0008200800000000, 0.0002564200000000, -0.0009675600000000 ] - [ -0.0002399100000000, -0.0005589700000000, -0.0007242700000000 ] - [ -0.0004752400000000, -0.0002481400000000, -0.0008018900000000 ]- atom: 105 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011391500000000, -0.0026658500000000, 0.0024217800000000 ] - [ 0.0010662100000000, -0.0024073100000000, 0.0026199200000000 ] - [ -0.0019068100000000, -0.0094205900000000, 0.0095922600000000 ] - [ 0.0010747800000000, -0.0021134000000000, 0.0026646700000000 ] - [ -0.0011939900000000, -0.0025678800000000, -0.0024651300000000 ] - [ -0.0009963000000000, -0.0025584800000000, -0.0027126600000000 ] - [ -0.0012450900000000, -0.0025663900000000, -0.0025409700000000 ] - [ -0.0010454900000000, -0.0025272000000000, -0.0021774600000000 ] - [ 0.0034320000000000, -0.0085239800000000, -0.0070972300000000 ] - [ 0.0023304000000000, -0.0015977300000000, -0.0015186100000000 ] - [ 0.0022077400000000, -0.0021496700000000, -0.0013010700000000 ] - [ 0.0022736800000000, -0.0018611600000000, -0.0014854200000000 ] - [ 0.0009470300000000, 0.0029268700000000, 0.0021343100000000 ] - [ -0.0007066700000000, -0.0028406000000000, 0.0068637100000000 ] - [ 0.0010691200000000, 0.0024703600000000, 0.0024325200000000 ] - [ 0.0011192400000000, 0.0026169600000000, 0.0026228300000000 ] - [ -0.0000322600000000, -0.0084428200000000, -0.0000845000000000 ] - [ 0.0000661600000000, -0.0080546300000000, 0.0001276100000000 ] - [ -0.0000086000000000, -0.0082715500000000, 0.0000095200000000 ] - [ 0.0000083300000000, -0.0082695500000000, 0.0000446100000000 ] - [ -0.0022759600000000, -0.0018158900000000, 0.0013441000000000 ] - [ -0.0020056100000000, -0.0042718000000000, 0.0013322500000000 ] - [ -0.0022747900000000, -0.0019995100000000, 0.0014094800000000 ] - [ -0.0022652700000000, -0.0020175200000000, 0.0014029300000000 ] - [ 0.0061351700000000, -0.0032271800000000, -0.0006174900000000 ] - [ -0.0010914400000000, 0.0027959100000000, -0.0024740600000000 ] - [ -0.0011263500000000, 0.0025344200000000, -0.0024872800000000 ] - [ -0.0011300600000000, 0.0025392100000000, -0.0024936900000000 ] - [ 0.0022044200000000, 0.0019561700000000, -0.0013468400000000 ] - [ 0.0023397300000000, 0.0020990600000000, -0.0014462100000000 ] - [ 0.0018188300000000, 0.0023864100000000, -0.0012593500000000 ] - [ 0.0027032400000000, -0.0014317800000000, -0.0033552500000000 ] - [ -0.0001199100000000, 0.0077887500000000, 0.0003283900000000 ] - [ 0.0002146500000000, 0.0085749000000000, -0.0002240500000000 ] - [ 0.0000810100000000, 0.0077198300000000, -0.0003403500000000 ] - [ 0.0000221900000000, 0.0085895300000000, 0.0003118200000000 ] - [ -0.0022863000000000, 0.0018112700000000, 0.0014926200000000 ] - [ -0.0023932800000000, 0.0022768900000000, 0.0011420600000000 ] - [ -0.0021475800000000, 0.0018516600000000, 0.0013871200000000 ] - [ -0.0025303200000000, 0.0021376000000000, 0.0015047400000000 ] - [ 0.0011950000000000, -0.0026157900000000, 0.0026276600000000 ] - [ 0.0010973100000000, -0.0025034900000000, 0.0025295300000000 ] - [ 0.0012820100000000, -0.0026103100000000, 0.0024631000000000 ] - [ 0.0011166900000000, -0.0024735100000000, 0.0024701800000000 ] - [ -0.0009813300000000, -0.0026296800000000, -0.0021267800000000 ] - [ -0.0013719600000000, -0.0022951300000000, -0.0026153800000000 ] - [ -0.0010495400000000, -0.0025644700000000, -0.0024220400000000 ] - [ -0.0009840900000000, -0.0023323700000000, -0.0026149900000000 ] - [ 0.0022574000000000, -0.0019302200000000, -0.0013953100000000 ] - [ 0.0029399000000000, -0.0022593400000000, -0.0011910800000000 ] - [ 0.0023118100000000, -0.0019958000000000, -0.0013871400000000 ] - [ 0.0022606200000000, -0.0020389400000000, -0.0013083200000000 ] - [ 0.0015994100000000, 0.0027801800000000, 0.0026789800000000 ] - [ 0.0011146100000000, 0.0025180600000000, 0.0024057200000000 ] - [ 0.0011374900000000, 0.0025382900000000, 0.0025236300000000 ] - [ 0.0011085900000000, 0.0025202500000000, 0.0025713700000000 ] - [ -0.0000762000000000, -0.0077929500000000, -0.0000098500000000 ] - [ 0.0070628200000000, -0.0162674700000000, 0.0023250400000000 ] - [ 0.0000035400000000, -0.0081557600000000, -0.0000013200000000 ] - [ -0.0000065900000000, -0.0083253700000000, 0.0000039200000000 ] - [ -0.0019392500000000, -0.0021894600000000, 0.0011545900000000 ] - [ -0.0024369200000000, -0.0017292700000000, 0.0013433400000000 ] - [ -0.0021737900000000, -0.0020340200000000, 0.0013985300000000 ] - [ -0.0022888900000000, -0.0018614000000000, 0.0015088300000000 ] - [ -0.0008306600000000, 0.0028287600000000, -0.0020161800000000 ] - [ -0.0010380900000000, 0.0019524900000000, -0.0032555000000000 ] - [ -0.0010687700000000, 0.0024621600000000, -0.0024085800000000 ] - [ -0.0011131000000000, 0.0025022000000000, -0.0024966600000000 ] - [ 0.0022448000000000, 0.0019755600000000, -0.0013442900000000 ] - [ 0.0023393100000000, 0.0020957400000000, -0.0013219500000000 ] - [ 0.0023674500000000, 0.0018970300000000, -0.0014698400000000 ] - [ 0.0023364800000000, 0.0021438400000000, -0.0013601400000000 ] - [ 0.0000094600000000, 0.0082937000000000, 0.0000104000000000 ] - [ 0.0000432100000000, 0.0082874800000000, -0.0000112800000000 ] - [ 0.0000098400000000, 0.0083087500000000, 0.0000128200000000 ] - [ 0.0001449800000000, 0.0081749900000000, 0.0001318300000000 ] - [ -0.0017631400000000, 0.0022568400000000, 0.0011793600000000 ] - [ -0.0027124200000000, 0.0014465700000000, 0.0019392300000000 ] - [ -0.0021628500000000, 0.0019256900000000, 0.0013634700000000 ] - [ -0.0022004200000000, 0.0019332200000000, 0.0014252300000000 ] - [ -0.0005365800000000, 0.0081742100000000, 0.0021567400000000 ] - [ -0.0004382000000000, 0.0062783400000000, -0.0007570400000000 ] - [ 0.0009126400000000, 0.0083354600000000, -0.0020648200000000 ] - [ -0.0008662300000000, 0.0064333800000000, 0.0002071200000000 ] - [ -0.0319406000000000, -0.0445461100000000, -0.0110430900000000 ] - [ 0.0002158000000000, -0.0059415800000000, 0.0000022200000000 ] - [ -0.0001117800000000, -0.0072437900000000, -0.0000269000000000 ] - [ -0.0000077300000000, -0.0065141700000000, 0.0000296600000000 ] - [ 0.0002200600000000, 0.0065274900000000, -0.0000462800000000 ] - [ 0.0001136100000000, 0.0068935900000000, 0.0001085200000000 ] - [ -0.0005956600000000, 0.0060064000000000, 0.0003484100000000 ] - [ 0.0010214200000000, 0.0074552100000000, 0.0000916600000000 ] - [ -0.0002025000000000, -0.0061847700000000, -0.0003424000000000 ] - [ 0.0012331200000000, -0.0080814600000000, 0.0003108400000000 ] - [ -0.0000451500000000, -0.0066859200000000, 0.0002366900000000 ] - [ 0.0000357600000000, -0.0069054500000000, 0.0001156300000000 ] - [ -0.0025009400000000, -0.0032580600000000, 0.0039476300000000 ] - [ 0.0017973700000000, -0.0012540600000000, -0.0008727600000000 ] - [ 0.0001803400000000, 0.0003964300000000, -0.0005699400000000 ] - [ -0.0000754400000000, -0.0002499100000000, 0.0003122200000000 ] - [ 0.0001438300000000, -0.0031249100000000, -0.0044561600000000 ] - [ 0.0008376600000000, -0.0012574000000000, 0.0019164100000000 ] - [ -0.0001926200000000, 0.0003593200000000, 0.0005237900000000 ] - [ 0.0001305000000000, -0.0002947900000000, -0.0003787900000000 ] - [ 0.0236825500000000, 0.0799369100000000, 0.0042682700000000 ] - [ 0.0001377300000000, -0.0010993600000000, 0.0007270400000000 ] - [ 0.0005986800000000, -0.0001632200000000, 0.0008424200000000 ] - [ 0.0002426300000000, -0.0005994800000000, 0.0007495600000000 ] - [ -0.0004004400000000, 0.0004833500000000, -0.0008276000000000 ] - [ -0.0004803400000000, 0.0002426200000000, -0.0007536500000000 ] - [ 0.0006204000000000, 0.0007375500000000, 0.0000849200000000 ] - [ -0.0018864400000000, -0.0016069000000000, -0.0024922100000000 ] - [ 0.0009127000000000, -0.0002948300000000, 0.0009122900000000 ] - [ 0.0003086400000000, 0.0007276800000000, 0.0016710600000000 ] - [ 0.0009768300000000, -0.0002956600000000, 0.0010406900000000 ] - [ 0.0011134700000000, 0.0007271200000000, -0.0001434900000000 ] - [ 0.0007553700000000, -0.0011216300000000, -0.0008975800000000 ] - [ -0.0030115900000000, -0.0011132100000000, -0.0001531100000000 ] - [ -0.0003276200000000, -0.0004099900000000, -0.0008136900000000 ] - [ -0.0003994400000000, -0.0004103600000000, -0.0009277800000000 ] - [ -0.0003151500000000, 0.0008536900000000, -0.0006655700000000 ] - [ -0.0003009800000000, -0.0005729100000000, 0.0006112700000000 ] - [ 0.0000391600000000, 0.0000831500000000, -0.0001130800000000 ] - [ -0.0000265400000000, 0.0000200900000000, -0.0001300800000000 ] - [ -0.0003809800000000, 0.0003751100000000, 0.0004124100000000 ] - [ 0.0000777100000000, -0.0003007900000000, -0.0000379700000000 ] - [ -0.0000287000000000, 0.0001032800000000, -0.0001135800000000 ] - [ 0.0001177600000000, -0.0003744200000000, -0.0003845400000000 ] - [ 0.0000813200000000, -0.0004657700000000, 0.0007757900000000 ] - [ -0.0003193800000000, -0.0004645100000000, 0.0007716700000000 ] - [ 0.0002845500000000, -0.0004624600000000, 0.0007077000000000 ] - [ 0.0003389300000000, -0.0004614300000000, 0.0007118100000000 ] - [ -0.0009652500000000, -0.0003858800000000, -0.0010748700000000 ] - [ 0.0001788800000000, 0.0009684300000000, -0.0009810600000000 ] - [ -0.0010870800000000, -0.0005119700000000, -0.0009325300000000 ] - [ -0.0001174600000000, 0.0010207900000000, -0.0003402400000000 ] - [ -0.0000485700000000, 0.0005329700000000, 0.0006007700000000 ] - [ 0.0002594800000000, 0.0006122500000000, 0.0006447200000000 ] - [ 0.0002867400000000, 0.0005342100000000, 0.0007416800000000 ] - [ 0.0000073700000000, 0.0006136800000000, 0.0006626500000000 ] - [ -0.0027920200000000, 0.0054951400000000, -0.0016713100000000 ] - [ 0.0000683000000000, -0.0011002700000000, -0.0006318600000000 ] - [ -0.0005095400000000, -0.0002852900000000, -0.0008748200000000 ] - [ -0.0002760100000000, -0.0005954400000000, -0.0007972100000000 ]- atom: 105 displacement: [ -0.0031522977635148, 0.0000000000000000, 0.0094901537822176 ] forces: - [ 0.0011843000000000, -0.0026976600000000, 0.0022977500000000 ] - [ 0.0011398600000000, -0.0024834500000000, 0.0024562300000000 ] - [ -0.0028194300000000, -0.0099120300000000, 0.0153098700000000 ] - [ 0.0011242300000000, -0.0026629500000000, 0.0025417800000000 ] - [ -0.0010924000000000, -0.0025196200000000, -0.0026096500000000 ] - [ -0.0008658700000000, -0.0024357800000000, -0.0025245400000000 ] - [ -0.0010493600000000, -0.0025056500000000, -0.0025971500000000 ] - [ -0.0013153400000000, -0.0026311700000000, -0.0027194000000000 ] - [ -0.0011312100000000, 0.0039893800000000, 0.0082789900000000 ] - [ 0.0022491600000000, -0.0018545100000000, -0.0013640500000000 ] - [ 0.0023013600000000, -0.0018169700000000, -0.0015974700000000 ] - [ 0.0022379400000000, -0.0020331100000000, -0.0014542000000000 ] - [ 0.0010075700000000, 0.0023413200000000, 0.0025702500000000 ] - [ -0.0026322100000000, -0.0039873800000000, 0.0107329400000000 ] - [ 0.0011342800000000, 0.0025370700000000, 0.0024506800000000 ] - [ 0.0010740600000000, 0.0024276600000000, 0.0023000600000000 ] - [ 0.0000698000000000, -0.0081644000000000, 0.0000513600000000 ] - [ 0.0000550600000000, -0.0081646400000000, 0.0001099800000000 ] - [ -0.0000025400000000, -0.0082535700000000, -0.0000569800000000 ] - [ -0.0000007100000000, -0.0082676800000000, -0.0000442700000000 ] - [ -0.0023162600000000, -0.0019967900000000, 0.0016536800000000 ] - [ -0.0031630300000000, -0.0019363200000000, 0.0037364200000000 ] - [ -0.0022569500000000, -0.0020046900000000, 0.0013211400000000 ] - [ -0.0022402800000000, -0.0020075500000000, 0.0012976100000000 ] - [ -0.0016850700000000, 0.0027383700000000, -0.0010630900000000 ] - [ -0.0012094000000000, 0.0025276200000000, -0.0022703300000000 ] - [ -0.0010981900000000, 0.0025200600000000, -0.0025769600000000 ] - [ -0.0010899800000000, 0.0025192700000000, -0.0025907100000000 ] - [ 0.0022527500000000, 0.0019855300000000, -0.0014534700000000 ] - [ 0.0023924700000000, 0.0020856400000000, -0.0015498400000000 ] - [ 0.0022750600000000, 0.0021688300000000, -0.0012532900000000 ] - [ 0.0011180600000000, 0.0054353000000000, 0.0038841500000000 ] - [ -0.0002645600000000, 0.0080304000000000, -0.0000600800000000 ] - [ 0.0000588000000000, 0.0082374400000000, -0.0000467200000000 ] - [ 0.0002656000000000, 0.0084834300000000, 0.0001300700000000 ] - [ -0.0000357100000000, 0.0082770300000000, -0.0000612800000000 ] - [ -0.0018548800000000, 0.0018944000000000, 0.0012343000000000 ] - [ -0.0022685000000000, 0.0020139000000000, 0.0012789500000000 ] - [ -0.0024239400000000, 0.0020839100000000, 0.0011453000000000 ] - [ -0.0022192100000000, 0.0020056500000000, 0.0012872900000000 ] - [ 0.0010737000000000, -0.0024994800000000, 0.0024486500000000 ] - [ 0.0010317700000000, -0.0024723700000000, 0.0024388000000000 ] - [ 0.0011303000000000, -0.0025490100000000, 0.0025904200000000 ] - [ 0.0011796300000000, -0.0025865400000000, 0.0025712100000000 ] - [ -0.0012972200000000, -0.0025409700000000, -0.0024051900000000 ] - [ -0.0012116900000000, -0.0024808400000000, -0.0025364500000000 ] - [ -0.0010865100000000, -0.0025126200000000, -0.0026077900000000 ] - [ -0.0010804800000000, -0.0025463200000000, -0.0025136800000000 ] - [ 0.0022855000000000, -0.0019877000000000, -0.0013764000000000 ] - [ 0.0022605300000000, -0.0020026600000000, -0.0013477200000000 ] - [ 0.0022389900000000, -0.0019953900000000, -0.0014524700000000 ] - [ 0.0022379400000000, -0.0020050000000000, -0.0014474700000000 ] - [ 0.0011890800000000, 0.0025199300000000, 0.0024171300000000 ] - [ 0.0011404700000000, 0.0025149400000000, 0.0025616400000000 ] - [ 0.0011076100000000, 0.0025281000000000, 0.0024494000000000 ] - [ 0.0011048000000000, 0.0025331000000000, 0.0024429600000000 ] - [ -0.0000807000000000, -0.0082624600000000, 0.0002459300000000 ] - [ -0.0007935200000000, -0.0081793200000000, 0.0015929100000000 ] - [ 0.0000063400000000, -0.0082614900000000, -0.0000305600000000 ] - [ 0.0000259400000000, -0.0082650000000000, -0.0001008900000000 ] - [ -0.0021082000000000, -0.0019747200000000, 0.0016066200000000 ] - [ -0.0021128300000000, -0.0019920400000000, 0.0014788800000000 ] - [ -0.0022809600000000, -0.0020546400000000, 0.0012535400000000 ] - [ -0.0023290800000000, -0.0020166800000000, 0.0013232300000000 ] - [ -0.0009658400000000, 0.0025185900000000, -0.0022741500000000 ] - [ -0.0010031700000000, 0.0026170000000000, -0.0023784400000000 ] - [ -0.0011262000000000, 0.0025361300000000, -0.0025768900000000 ] - [ -0.0011179300000000, 0.0025472800000000, -0.0026224000000000 ] - [ 0.0021592000000000, 0.0019230100000000, -0.0014635900000000 ] - [ 0.0022158100000000, 0.0019648600000000, -0.0014602700000000 ] - [ 0.0023584900000000, 0.0020778600000000, -0.0012830900000000 ] - [ 0.0023278100000000, 0.0020376300000000, -0.0013023900000000 ] - [ 0.0000158700000000, 0.0082512500000000, -0.0000354500000000 ] - [ 0.0000183000000000, 0.0082298200000000, -0.0000288800000000 ] - [ -0.0000617200000000, 0.0083701400000000, 0.0000519000000000 ] - [ -0.0000757800000000, 0.0083431700000000, -0.0000164700000000 ] - [ -0.0023952300000000, 0.0019921700000000, 0.0014748000000000 ] - [ -0.0023289700000000, 0.0018755600000000, 0.0014555700000000 ] - [ -0.0022789700000000, 0.0020280200000000, 0.0013412100000000 ] - [ -0.0022641400000000, 0.0020148700000000, 0.0013143700000000 ] - [ 0.0007564500000000, 0.0066165300000000, -0.0008587600000000 ] - [ -0.0014843000000000, 0.0075711900000000, -0.0001338300000000 ] - [ -0.0000653300000000, 0.0071396300000000, -0.0011520700000000 ] - [ 0.0012420700000000, 0.0062380900000000, 0.0008480800000000 ] - [ -0.0028401400000000, -0.0060975600000000, 0.0096985800000000 ] - [ -0.0004501400000000, -0.0068664600000000, 0.0015926900000000 ] - [ 0.0001807100000000, -0.0068344100000000, -0.0007074500000000 ] - [ 0.0001733500000000, -0.0068119300000000, -0.0006846600000000 ] - [ 0.0000795100000000, 0.0069069700000000, -0.0001448800000000 ] - [ 0.0000933200000000, 0.0069043800000000, -0.0001765000000000 ] - [ -0.0005366500000000, 0.0058720400000000, 0.0001463300000000 ] - [ -0.0005525800000000, 0.0065002900000000, 0.0001213900000000 ] - [ 0.0005696800000000, -0.0071463200000000, 0.0004905800000000 ] - [ 0.0004589100000000, -0.0076624600000000, 0.0005715800000000 ] - [ -0.0000420700000000, -0.0068640400000000, -0.0002932000000000 ] - [ -0.0000648400000000, -0.0068378500000000, -0.0002877200000000 ] - [ -0.0012089500000000, -0.0010111900000000, -0.0009887700000000 ] - [ -0.0003530400000000, 0.0010829100000000, -0.0010012900000000 ] - [ -0.0000933200000000, -0.0001842500000000, 0.0005580000000000 ] - [ -0.0001847600000000, -0.0004295400000000, 0.0007009100000000 ] - [ 0.0015638500000000, 0.0009922000000000, -0.0001537600000000 ] - [ 0.0008005500000000, -0.0011863700000000, -0.0006003500000000 ] - [ -0.0001960100000000, 0.0001672300000000, 0.0004807500000000 ] - [ -0.0002205100000000, 0.0003871800000000, 0.0006379700000000 ] - [ 0.0191808900000000, 0.0036039900000000, -0.0540801100000000 ] - [ 0.0004424500000000, -0.0004276300000000, 0.0004745400000000 ] - [ 0.0001721300000000, -0.0003947600000000, 0.0015316800000000 ] - [ 0.0003791800000000, -0.0004177800000000, 0.0009094300000000 ] - [ -0.0005048200000000, 0.0004395000000000, -0.0006870600000000 ] - [ -0.0005157700000000, 0.0003433000000000, -0.0006797100000000 ] - [ 0.0008807400000000, -0.0001024500000000, -0.0000598500000000 ] - [ 0.0005775300000000, 0.0015490300000000, -0.0002255900000000 ] - [ 0.0003166100000000, 0.0004635300000000, 0.0007372200000000 ] - [ 0.0007650500000000, -0.0007124000000000, 0.0035181200000000 ] - [ 0.0004597000000000, 0.0003606200000000, 0.0007846600000000 ] - [ -0.0015866300000000, 0.0012736400000000, 0.0027360600000000 ] - [ -0.0017135600000000, 0.0010231400000000, -0.0009719200000000 ] - [ -0.0017671200000000, -0.0008689200000000, -0.0009907700000000 ] - [ -0.0003034500000000, -0.0005335100000000, -0.0006205600000000 ] - [ -0.0002431800000000, -0.0004490600000000, -0.0006001700000000 ] - [ 0.0002133700000000, 0.0002726300000000, -0.0008002800000000 ] - [ 0.0002006100000000, 0.0003252500000000, -0.0007077600000000 ] - [ -0.0000468000000000, -0.0001205100000000, 0.0002927100000000 ] - [ -0.0000742200000000, -0.0001432900000000, 0.0003048400000000 ] - [ -0.0001273200000000, 0.0000477000000000, 0.0000512300000000 ] - [ -0.0001564000000000, 0.0000516600000000, 0.0001224500000000 ] - [ -0.0000242400000000, 0.0001417700000000, 0.0002844200000000 ] - [ 0.0000113000000000, 0.0000917300000000, 0.0003142200000000 ] - [ 0.0000286300000000, -0.0006153400000000, 0.0005711200000000 ] - [ 0.0000188300000000, -0.0004903800000000, 0.0005685300000000 ] - [ 0.0004986600000000, -0.0003483300000000, 0.0009612600000000 ] - [ 0.0005321300000000, -0.0003611800000000, 0.0009718500000000 ] - [ -0.0003520900000000, 0.0004988500000000, -0.0004460100000000 ] - [ 0.0000667900000000, 0.0007692600000000, -0.0006753300000000 ] - [ -0.0006063400000000, 0.0003252500000000, -0.0006291600000000 ] - [ -0.0007724000000000, 0.0000673500000000, -0.0010722500000000 ] - [ 0.0004048500000000, 0.0003925300000000, 0.0007784300000000 ] - [ 0.0004155400000000, 0.0004065200000000, 0.0008235400000000 ] - [ 0.0005320400000000, 0.0003672400000000, 0.0008212700000000 ] - [ 0.0004628700000000, 0.0003100100000000, 0.0008405000000000 ] - [ -0.0003226700000000, -0.0004832700000000, -0.0015539500000000 ] - [ -0.0003725400000000, -0.0004020900000000, -0.0010718900000000 ] - [ -0.0003606700000000, -0.0004528300000000, -0.0005689800000000 ] - [ -0.0003498100000000, -0.0004515100000000, -0.0005941600000000 ]- atom: 105 displacement: [ 0.0031522977635148, 0.0000000000000000, -0.0094901537822176 ] forces: - [ 0.0010378200000000, -0.0023516800000000, 0.0027118500000000 ] - [ 0.0010826300000000, -0.0025690100000000, 0.0025540800000000 ] - [ 0.0051416600000000, 0.0052265000000000, -0.0108085600000000 ] - [ 0.0010988300000000, -0.0023889900000000, 0.0024711600000000 ] - [ -0.0011303800000000, -0.0025286900000000, -0.0024037200000000 ] - [ -0.0013571900000000, -0.0026128800000000, -0.0024880600000000 ] - [ -0.0011725200000000, -0.0025416900000000, -0.0024159600000000 ] - [ -0.0009073800000000, -0.0024177200000000, -0.0022936000000000 ] - [ 0.0054799300000000, -0.0076746200000000, -0.0106988800000000 ] - [ 0.0022750900000000, -0.0021421600000000, -0.0014223800000000 ] - [ 0.0022180600000000, -0.0021776500000000, -0.0011864400000000 ] - [ 0.0022816400000000, -0.0019634300000000, -0.0013298500000000 ] - [ 0.0012146200000000, 0.0027077600000000, 0.0024428200000000 ] - [ 0.0047290600000000, 0.0087453000000000, -0.0054798100000000 ] - [ 0.0010867100000000, 0.0025132800000000, 0.0025609400000000 ] - [ 0.0011494700000000, 0.0026187300000000, 0.0027088200000000 ] - [ -0.0000698500000000, -0.0083512900000000, -0.0000505800000000 ] - [ -0.0000557000000000, -0.0083514900000000, -0.0001092400000000 ] - [ 0.0000022600000000, -0.0082623700000000, 0.0000575600000000 ] - [ 0.0000005700000000, -0.0082485800000000, 0.0000447400000000 ] - [ -0.0022045300000000, -0.0020013700000000, 0.0011306300000000 ] - [ -0.0013530100000000, -0.0020598800000000, -0.0009492800000000 ] - [ -0.0022627800000000, -0.0019936000000000, 0.0014633500000000 ] - [ -0.0022804000000000, -0.0019915100000000, 0.0014871100000000 ] - [ -0.0004785600000000, 0.0022863300000000, -0.0039346400000000 ] - [ -0.0010133300000000, 0.0025237400000000, -0.0027440800000000 ] - [ -0.0011240000000000, 0.0025305600000000, -0.0024345300000000 ] - [ -0.0011320200000000, 0.0025320500000000, -0.0024210600000000 ] - [ 0.0022665800000000, 0.0020151000000000, -0.0013286400000000 ] - [ 0.0021276500000000, 0.0019115700000000, -0.0012310000000000 ] - [ 0.0022432100000000, 0.0018311500000000, -0.0015295600000000 ] - [ 0.0034385500000000, -0.0016420200000000, -0.0068578600000000 ] - [ 0.0002634700000000, 0.0084860600000000, 0.0000606700000000 ] - [ -0.0000592600000000, 0.0082789100000000, 0.0000471100000000 ] - [ -0.0002653500000000, 0.0080310900000000, -0.0001321000000000 ] - [ 0.0000361400000000, 0.0082397800000000, 0.0000595100000000 ] - [ -0.0026648800000000, 0.0021021000000000, 0.0015480000000000 ] - [ -0.0022542000000000, 0.0019814500000000, 0.0015076300000000 ] - [ -0.0020963900000000, 0.0019124300000000, 0.0016388600000000 ] - [ -0.0023021200000000, 0.0019899400000000, 0.0014979100000000 ] - [ 0.0011478900000000, -0.0025516800000000, 0.0025636000000000 ] - [ 0.0011910700000000, -0.0025797800000000, 0.0025737000000000 ] - [ 0.0010925000000000, -0.0025026500000000, 0.0024213900000000 ] - [ 0.0010416100000000, -0.0024658400000000, 0.0024374900000000 ] - [ -0.0009258600000000, -0.0025076500000000, -0.0026074900000000 ] - [ -0.0010098800000000, -0.0025689700000000, -0.0024748800000000 ] - [ -0.0011352300000000, -0.0025362000000000, -0.0024024300000000 ] - [ -0.0011411500000000, -0.0025026600000000, -0.0024947100000000 ] - [ 0.0022352800000000, -0.0020085000000000, -0.0014078000000000 ] - [ 0.0022627400000000, -0.0019939200000000, -0.0014362400000000 ] - [ 0.0022789800000000, -0.0020001500000000, -0.0013313500000000 ] - [ 0.0022811200000000, -0.0019903400000000, -0.0013363100000000 ] - [ 0.0010351000000000, 0.0025297300000000, 0.0025978600000000 ] - [ 0.0010809500000000, 0.0025326000000000, 0.0024509600000000 ] - [ 0.0011140300000000, 0.0025198300000000, 0.0025631800000000 ] - [ 0.0011162600000000, 0.0025141000000000, 0.0025679200000000 ] - [ 0.0000812300000000, -0.0082542400000000, -0.0002450800000000 ] - [ 0.0007169300000000, -0.0082954700000000, -0.0016179500000000 ] - [ -0.0000064800000000, -0.0082561600000000, 0.0000313200000000 ] - [ -0.0000260300000000, -0.0082498100000000, 0.0001015400000000 ] - [ -0.0024059500000000, -0.0020251400000000, 0.0011725700000000 ] - [ -0.0024047400000000, -0.0020081300000000, 0.0013032800000000 ] - [ -0.0022371200000000, -0.0019447400000000, 0.0015291200000000 ] - [ -0.0021898800000000, -0.0019832200000000, 0.0014604800000000 ] - [ -0.0012557800000000, 0.0025340100000000, -0.0027369500000000 ] - [ -0.0012163800000000, 0.0024352500000000, -0.0026328800000000 ] - [ -0.0010956300000000, 0.0025177900000000, -0.0024349900000000 ] - [ -0.0011051000000000, 0.0025038700000000, -0.0023896700000000 ] - [ 0.0023605200000000, 0.0020760100000000, -0.0013191100000000 ] - [ 0.0023034500000000, 0.0020336400000000, -0.0013235500000000 ] - [ 0.0021596600000000, 0.0019210300000000, -0.0014990000000000 ] - [ 0.0021885000000000, 0.0019598800000000, -0.0014796300000000 ] - [ -0.0000154200000000, 0.0082644500000000, 0.0000349900000000 ] - [ -0.0000183300000000, 0.0082859000000000, 0.0000285600000000 ] - [ 0.0000602800000000, 0.0081466800000000, -0.0000529100000000 ] - [ 0.0000758300000000, 0.0081717500000000, 0.0000158600000000 ] - [ -0.0021222800000000, 0.0020055000000000, 0.0013082800000000 ] - [ -0.0021912200000000, 0.0021210300000000, 0.0013312200000000 ] - [ -0.0022362900000000, 0.0019691500000000, 0.0014398200000000 ] - [ -0.0022557000000000, 0.0019816200000000, 0.0014686400000000 ] - [ -0.0007555500000000, 0.0070867000000000, 0.0008563600000000 ] - [ 0.0014796300000000, 0.0061335100000000, 0.0001399000000000 ] - [ 0.0000643800000000, 0.0065650000000000, 0.0011511000000000 ] - [ -0.0012422900000000, 0.0074684600000000, -0.0008570400000000 ] - [ 0.0025642900000000, -0.0078105000000000, -0.0097926500000000 ] - [ 0.0004523800000000, -0.0068325300000000, -0.0015915800000000 ] - [ -0.0001821800000000, -0.0068689900000000, 0.0007080900000000 ] - [ -0.0001723500000000, -0.0068884300000000, 0.0006852400000000 ] - [ -0.0000802100000000, 0.0067944600000000, 0.0001439700000000 ] - [ -0.0000929800000000, 0.0068009600000000, 0.0001773500000000 ] - [ 0.0005361400000000, 0.0078303800000000, -0.0001485800000000 ] - [ 0.0005529300000000, 0.0072003800000000, -0.0001223100000000 ] - [ -0.0005704600000000, -0.0065517600000000, -0.0004911200000000 ] - [ -0.0004580400000000, -0.0060407100000000, -0.0005687900000000 ] - [ 0.0000417200000000, -0.0068428000000000, 0.0002935900000000 ] - [ 0.0000640100000000, -0.0068668500000000, 0.0002883600000000 ] - [ 0.0012046600000000, 0.0010094700000000, 0.0009974300000000 ] - [ 0.0003480400000000, -0.0010811900000000, 0.0010102700000000 ] - [ 0.0000928700000000, 0.0001840900000000, -0.0005594900000000 ] - [ 0.0001854000000000, 0.0004303500000000, -0.0007034400000000 ] - [ -0.0015598300000000, -0.0009949000000000, 0.0001432500000000 ] - [ -0.0008005900000000, 0.0011869300000000, 0.0005891800000000 ] - [ 0.0001948100000000, -0.0001657400000000, -0.0004784400000000 ] - [ 0.0002189300000000, -0.0003868600000000, -0.0006357500000000 ] - [ -0.0179859300000000, -0.0044633500000000, 0.0558740700000000 ] - [ 0.0003081200000000, -0.0004161600000000, 0.0011254100000000 ] - [ 0.0005741300000000, -0.0004531600000000, 0.0000662700000000 ] - [ 0.0003702400000000, -0.0004281900000000, 0.0006892600000000 ] - [ -0.0002491700000000, 0.0004037900000000, -0.0009143400000000 ] - [ -0.0002400900000000, 0.0004980400000000, -0.0009225400000000 ] - [ -0.0016305300000000, 0.0009421000000000, -0.0015385900000000 ] - [ -0.0013308500000000, -0.0007056900000000, -0.0013729900000000 ] - [ 0.0004311200000000, 0.0003844200000000, 0.0008606600000000 ] - [ -0.0000093600000000, 0.0015514200000000, -0.0019145000000000 ] - [ 0.0002925200000000, 0.0004851200000000, 0.0008145800000000 ] - [ 0.0023439900000000, -0.0004320500000000, -0.0011340800000000 ] - [ 0.0009594500000000, -0.0018648700000000, -0.0006277900000000 ] - [ 0.0010146800000000, 0.0000281300000000, -0.0006105600000000 ] - [ -0.0004543300000000, -0.0003052800000000, -0.0009808900000000 ] - [ -0.0005135000000000, -0.0003911200000000, -0.0010005000000000 ] - [ -0.0002084500000000, -0.0002749900000000, 0.0008037100000000 ] - [ -0.0002013200000000, -0.0003248800000000, 0.0007061600000000 ] - [ 0.0000460800000000, 0.0001192700000000, -0.0002924300000000 ] - [ 0.0000747700000000, 0.0001435300000000, -0.0003044300000000 ] - [ 0.0001265300000000, -0.0000492300000000, -0.0000511200000000 ] - [ 0.0001566600000000, -0.0000499800000000, -0.0001206600000000 ] - [ 0.0000254500000000, -0.0001434500000000, -0.0002872100000000 ] - [ -0.0000113900000000, -0.0000927700000000, -0.0003146400000000 ] - [ 0.0007239700000000, -0.0002301200000000, 0.0010282200000000 ] - [ 0.0007363200000000, -0.0003500900000000, 0.0010328100000000 ] - [ 0.0002584600000000, -0.0004921900000000, 0.0006410200000000 ] - [ 0.0002256500000000, -0.0004788700000000, 0.0006296200000000 ] - [ -0.0003945100000000, 0.0003497700000000, -0.0011530700000000 ] - [ -0.0008179300000000, 0.0000756200000000, -0.0009256500000000 ] - [ -0.0001434300000000, 0.0005206600000000, -0.0009699400000000 ] - [ 0.0000219300000000, 0.0007776100000000, -0.0005247200000000 ] - [ 0.0003506200000000, 0.0004474100000000, 0.0008222900000000 ] - [ 0.0003399500000000, 0.0004355300000000, 0.0007767900000000 ] - [ 0.0002195300000000, 0.0004770000000000, 0.0007796300000000 ] - [ 0.0002909100000000, 0.0005316000000000, 0.0007617000000000 ] - [ -0.0004401300000000, -0.0003479900000000, -0.0000469200000000 ] - [ -0.0003776700000000, -0.0004410200000000, -0.0005270900000000 ] - [ -0.0003865600000000, -0.0003941300000000, -0.0010296000000000 ] - [ -0.0004011600000000, -0.0003926300000000, -0.0010046100000000 ]