# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0d6b782-29f9-47ec-a29b-fbabb68a16c8/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 CuI / R3m (160) / materials id 32750](https://mdr.nims.go.jp/datasets/300f0dce-cda7-4fb7-8151-fb9d16e1b816) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.091328890000002, 1.207429299999999, 13.723418759999985 ] # a - [ -2.091328889999998, 1.207429299999999, 13.723418759999985 ] # b - [ 0.000000000000002, -2.414858600000001, 13.723418759999985 ] # c points: - symbol: Cu # 1 coordinates: [ 0.729615340000000, 0.729615330000000, 0.729615340000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.562585140000000, 0.562585150000001, 0.562585140000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.312844050000000, 0.312844050000001, 0.312844050000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.146031860000000, 0.146031860000000, 0.146031860000000 ] mass: 63.546000 - symbol: I # 5 coordinates: [ 0.791750000000000, 0.791749990000000, 0.791750000000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.624979180000000, 0.624979190000001, 0.624979180000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.375128650000000, 0.375128660000000, 0.375128650000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.208265780000000, 0.208265780000001, 0.208265780000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.239082433370870, 0.138034306991446, 0.024289380012574 ] # a* - [ -0.239082433370870, 0.138034306991446, 0.024289380012575 ] # b* - [ -0.000000000000000, -0.276068613982892, 0.024289380012574 ] # c*unit_cell: lattice: - [ 4.182657780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.091328890000000, 3.622287900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.170256279999997 ] # c points: - symbol: Cu # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.062948670000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.229251810000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312844050000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.146031860000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.396282000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562585150000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.646177380000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.479365190000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729615330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.895918480000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.979510720000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812698530000000 ] mass: 63.546000 reduced_to: 4 - symbol: I # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.125083330000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291645850000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041795320000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208265780000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458416660000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624979190000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375128650000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.541599110000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791749990000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.958312520000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708461990000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.874932440000000 ] mass: 126.904470 reduced_to: 16supercell: lattice: - [ 8.365315560000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.182657780000000, 7.244575800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 41.170256279999997 ] # c points: - symbol: Cu # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.062948670000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.062948670000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.062948670000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.062948670000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.229251810000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.229251810000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.229251810000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.229251810000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.312844050000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.312844050000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.312844050000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.312844050000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.146031860000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.146031860000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.146031860000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.146031860000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.166666665000000, 0.333333335000000, 0.396282000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.666666665000000, 0.333333335000000, 0.396282000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.166666665000000, 0.833333335000000, 0.396282000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.666666665000000, 0.833333335000000, 0.396282000000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562585150000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.562585150000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.562585150000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.562585150000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.646177380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.646177380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.646177380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.646177380000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 29 coordinates: [ 0.333333335000000, 0.166666665000000, 0.479365190000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 30 coordinates: [ 0.833333335000000, 0.166666665000000, 0.479365190000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 31 coordinates: [ 0.333333335000000, 0.666666665000000, 0.479365190000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.833333335000000, 0.666666665000000, 0.479365190000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.729615330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.729615330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.729615330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.729615330000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 37 coordinates: [ 0.333333335000000, 0.166666665000000, 0.895918480000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 38 coordinates: [ 0.833333335000000, 0.166666665000000, 0.895918480000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 39 coordinates: [ 0.333333335000000, 0.666666665000000, 0.895918480000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 40 coordinates: [ 0.833333335000000, 0.666666665000000, 0.895918480000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 41 coordinates: [ 0.166666665000000, 0.333333335000000, 0.979510720000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 42 coordinates: [ 0.666666665000000, 0.333333335000000, 0.979510720000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 43 coordinates: [ 0.166666665000000, 0.833333335000000, 0.979510720000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 44 coordinates: [ 0.666666665000000, 0.833333335000000, 0.979510720000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 45 coordinates: [ 0.166666665000000, 0.333333335000000, 0.812698530000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 46 coordinates: [ 0.666666665000000, 0.333333335000000, 0.812698530000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 47 coordinates: [ 0.166666665000000, 0.833333335000000, 0.812698530000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 48 coordinates: [ 0.666666665000000, 0.833333335000000, 0.812698530000000 ] mass: 63.546000 reduced_to: 13 - symbol: I # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.125083330000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.125083330000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.125083330000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.125083330000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.291645850000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.291645850000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.291645850000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.291645850000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.166666665000000, 0.333333335000000, 0.041795320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.666666665000000, 0.333333335000000, 0.041795320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.166666665000000, 0.833333335000000, 0.041795320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.666666665000000, 0.833333335000000, 0.041795320000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.000000000000000, 0.000000000000000, 0.208265780000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.500000000000000, 0.000000000000000, 0.208265780000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.000000000000000, 0.500000000000000, 0.208265780000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.500000000000000, 0.500000000000000, 0.208265780000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 65 coordinates: [ 0.166666665000000, 0.333333335000000, 0.458416660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 66 coordinates: [ 0.666666665000000, 0.333333335000000, 0.458416660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.458416660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.458416660000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624979190000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.624979190000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.624979190000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.624979190000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375128650000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375128650000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375128650000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.375128650000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.541599110000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.541599110000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.541599110000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.541599110000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.791749990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.791749990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.791749990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.791749990000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 85 coordinates: [ 0.333333335000000, 0.166666665000000, 0.958312520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 86 coordinates: [ 0.833333335000000, 0.166666665000000, 0.958312520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 87 coordinates: [ 0.333333335000000, 0.666666665000000, 0.958312520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 88 coordinates: [ 0.833333335000000, 0.666666665000000, 0.958312520000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 89 coordinates: [ 0.333333335000000, 0.166666665000000, 0.708461990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 90 coordinates: [ 0.833333335000000, 0.166666665000000, 0.708461990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 91 coordinates: [ 0.333333335000000, 0.666666665000000, 0.708461990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 92 coordinates: [ 0.833333335000000, 0.666666665000000, 0.708461990000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.874932440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.874932440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.874932440000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.874932440000000 ] mass: 126.904470 reduced_to: 61born_effective_charge:- # 1 (Cu) - [ 1.043499220000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.043499220000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.978063580000000 ]- # 2 (Cu) - [ 1.028182060000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.028182060000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.003214410000000 ]- # 3 (Cu) - [ 0.996835030000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.996835030000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.979779790000000 ]- # 4 (Cu) - [ 1.071933690000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.071933690000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.997354330000000 ]- # 5 (I) - [ -1.065190120000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.065190120000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.970397120000000 ]- # 6 (I) - [ -1.005813990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.005813990000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.011238360000000 ]- # 7 (I) - [ -1.029672640000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.029672640000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.995590170000000 ]- # 8 (I) - [ -1.039773230000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.039773230000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.981186470000000 ]dielectric_constant: - [ 7.134666310000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.134666310000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.803218250000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0357146500000000, -0.0006199100000000, 0.0003004600000000 ] - [ 0.0021318600000000, 0.0000224000000000, -0.0002121000000000 ] - [ -0.0001235300000000, -0.0013033300000000, -0.0008543900000000 ] - [ -0.0001300200000000, 0.0012754900000000, 0.0004645800000000 ] - [ 0.0000068200000000, 0.0000321800000000, 0.0002834300000000 ] - [ 0.0000074600000000, -0.0000374300000000, 0.0002415700000000 ] - [ 0.0000674200000000, -0.0000031500000000, 0.0002623100000000 ] - [ -0.0000672900000000, -0.0000027100000000, 0.0002630400000000 ] - [ 0.0000060900000000, -0.0000068000000000, 0.0002790000000000 ] - [ 0.0000064300000000, 0.0000036300000000, 0.0002731400000000 ] - [ -0.0000020700000000, -0.0000013900000000, 0.0002761700000000 ] - [ 0.0000151400000000, -0.0000013200000000, 0.0002762200000000 ] - [ -0.0000719300000000, -0.0000698900000000, -0.0000706100000000 ] - [ -0.0000663400000000, 0.0000622300000000, 0.0002278100000000 ] - [ 0.0001273000000000, -0.0000026400000000, 0.0000791300000000 ] - [ 0.0000454200000000, 0.0000012200000000, 0.0000793100000000 ] - [ 0.0000083500000000, -0.0000029200000000, -0.0001968400000000 ] - [ 0.0000080900000000, -0.0000034100000000, -0.0001965900000000 ] - [ 0.0000086200000000, -0.0000031700000000, -0.0001966900000000 ] - [ 0.0000080700000000, -0.0000034300000000, -0.0001961900000000 ] - [ 0.0000082800000000, -0.0000021700000000, 0.0002628800000000 ] - [ 0.0000094700000000, -0.0000031400000000, 0.0002631100000000 ] - [ 0.0000087100000000, -0.0000027400000000, 0.0002623100000000 ] - [ 0.0000089900000000, -0.0000028600000000, 0.0002630900000000 ] - [ 0.0000075200000000, -0.0000020000000000, 0.0002784700000000 ] - [ 0.0000055300000000, -0.0000016000000000, 0.0002777600000000 ] - [ 0.0000058900000000, -0.0000011000000000, 0.0002777500000000 ] - [ 0.0000059200000000, -0.0000014600000000, 0.0002780900000000 ] - [ 0.0000077900000000, -0.0000027200000000, 0.0000781100000000 ] - [ 0.0000085800000000, -0.0000019700000000, 0.0000797400000000 ] - [ 0.0000086200000000, -0.0000022000000000, 0.0000795600000000 ] - [ 0.0000082900000000, -0.0000021300000000, 0.0000796300000000 ] - [ 0.0000082300000000, -0.0000033800000000, -0.0001938400000000 ] - [ 0.0000082200000000, -0.0000027900000000, -0.0001995200000000 ] - [ 0.0000078600000000, -0.0000032400000000, -0.0001967500000000 ] - [ 0.0000088600000000, -0.0000033900000000, -0.0001968600000000 ] - [ 0.0000574300000000, -0.0000023200000000, 0.0002615900000000 ] - [ -0.0000432400000000, -0.0000030300000000, 0.0002635000000000 ] - [ 0.0000152500000000, 0.0000313400000000, 0.0004075900000000 ] - [ 0.0000155900000000, -0.0000363200000000, 0.0001165700000000 ] - [ -0.0002516500000000, 0.0002459500000000, 0.0015588300000000 ] - [ -0.0002493500000000, -0.0002498200000000, -0.0010074600000000 ] - [ 0.0001787300000000, -0.0000001700000000, 0.0002725100000000 ] - [ -0.0001419500000000, -0.0000002700000000, 0.0002753700000000 ] - [ 0.0000090000000000, -0.0000076400000000, 0.0000821000000000 ] - [ 0.0000088900000000, 0.0000028700000000, 0.0000738000000000 ] - [ -0.0000002200000000, -0.0000018600000000, 0.0000780300000000 ] - [ 0.0000191400000000, -0.0000019900000000, 0.0000781700000000 ] - [ 0.0001241200000000, 0.0000014500000000, -0.0001711800000000 ] - [ -0.0004775500000000, 0.0000064400000000, -0.0001193800000000 ] - [ -0.0000260300000000, 0.0002637300000000, -0.0000950200000000 ] - [ -0.0000268500000000, -0.0002573100000000, -0.0001407300000000 ] - [ 0.0000187200000000, -0.0000105300000000, -0.0002729300000000 ] - [ 0.0000193400000000, -0.0000013600000000, -0.0002456600000000 ] - [ 0.0000110200000000, -0.0000102000000000, -0.0002599100000000 ] - [ 0.0000371100000000, -0.0000098500000000, -0.0002607200000000 ] - [ 0.0170396300000000, -0.0100020700000000, 0.0070330800000000 ] - [ 0.0179108800000000, 0.0106017600000000, -0.0075361900000000 ] - [ -0.0003633100000000, 0.0000521000000000, -0.0000210800000000 ] - [ -0.0005160300000000, 0.0000074100000000, -0.0000393000000000 ] - [ 0.0000688700000000, 0.0000511400000000, -0.0002290500000000 ] - [ 0.0000682700000000, -0.0000407700000000, 0.0002216500000000 ] - [ -0.0000344600000000, 0.0000053600000000, -0.0000034900000000 ] - [ -0.0000110400000000, 0.0000045100000000, -0.0000045200000000 ] - [ -0.0000014800000000, 0.0000059900000000, -0.0001223400000000 ] - [ -0.0000036700000000, 0.0000065700000000, -0.0001231300000000 ] - [ -0.0000030700000000, 0.0000054600000000, -0.0001226300000000 ] - [ -0.0000046400000000, 0.0000042900000000, -0.0001236700000000 ] - [ 0.0000183400000000, -0.0000093300000000, -0.0002608500000000 ] - [ 0.0000193500000000, -0.0000092100000000, -0.0002593700000000 ] - [ 0.0000198600000000, -0.0000070600000000, -0.0002596000000000 ] - [ 0.0000189500000000, -0.0000064500000000, -0.0002596600000000 ] - [ -0.0000033000000000, 0.0000062700000000, -0.0000359000000000 ] - [ -0.0000018800000000, 0.0000034000000000, -0.0000385000000000 ] - [ -0.0000017300000000, 0.0000058400000000, -0.0000397100000000 ] - [ -0.0000050200000000, 0.0000066300000000, -0.0000389600000000 ] - [ -0.0000035000000000, 0.0000049600000000, -0.0000028300000000 ] - [ -0.0000028500000000, 0.0000049700000000, -0.0000017100000000 ] - [ -0.0000023100000000, 0.0000055900000000, -0.0000025500000000 ] - [ -0.0000024900000000, 0.0000050900000000, -0.0000028500000000 ] - [ -0.0000019000000000, 0.0000088600000000, -0.0001366200000000 ] - [ -0.0000029200000000, 0.0000032700000000, -0.0001030200000000 ] - [ 0.0000017100000000, 0.0000057400000000, -0.0001211800000000 ] - [ -0.0000072100000000, 0.0000050700000000, -0.0001213400000000 ] - [ -0.0000436700000000, -0.0000081000000000, -0.0002630500000000 ] - [ -0.0000327000000000, -0.0000069400000000, -0.0002624100000000 ] - [ 0.0001011500000000, 0.0000689500000000, -0.0006397100000000 ] - [ 0.0001043500000000, -0.0000873500000000, 0.0001242700000000 ] - [ -0.0000016700000000, 0.0000067200000000, -0.0000424400000000 ] - [ -0.0000047400000000, 0.0000066200000000, -0.0000429900000000 ] - [ -0.0000031000000000, 0.0000053600000000, -0.0000429100000000 ] - [ -0.0000032200000000, 0.0000035300000000, -0.0000442200000000 ] - [ -0.0000045600000000, -0.0000101000000000, 0.0000395700000000 ] - [ -0.0000047100000000, 0.0000174300000000, -0.0000403300000000 ] - [ -0.0000285000000000, 0.0000063700000000, -0.0000013500000000 ] - [ 0.0000328200000000, 0.0000062300000000, -0.0000004700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0402035700000000 ] - [ 0.0000000000000000, 0.0007586700000000, -0.0011922000000000 ] - [ -0.0006570300000000, -0.0003793400000000, -0.0011922000000000 ] - [ 0.0006570300000000, -0.0003793400000000, -0.0011922000000000 ] - [ -0.0001006200000000, 0.0000581000000000, 0.0003998200000000 ] - [ 0.0001006200000000, 0.0000581000000000, 0.0003998200000000 ] - [ 0.0000000000000000, -0.0001161900000000, 0.0003998200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004029100000000 ] - [ 0.0000295900000000, 0.0000170800000000, 0.0003826900000000 ] - [ -0.0000295900000000, 0.0000170800000000, 0.0003826900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003717800000000 ] - [ 0.0000000000000000, -0.0000341700000000, 0.0003826900000000 ] - [ -0.0012759500000000, -0.0007366700000000, 0.0003598700000000 ] - [ 0.0012759500000000, -0.0007366700000000, 0.0003598700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000030700000000 ] - [ 0.0000000000000000, 0.0014733400000000, 0.0003598700000000 ] - [ -0.0000026500000000, 0.0000015300000000, -0.0000956100000000 ] - [ 0.0000026500000000, 0.0000015300000000, -0.0000956100000000 ] - [ 0.0000000000000000, -0.0000030600000000, -0.0000956100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000939900000000 ] - [ 0.0000005500000000, 0.0000003200000000, 0.0003747200000000 ] - [ -0.0000005500000000, 0.0000003200000000, 0.0003747200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003764600000000 ] - [ 0.0000000000000000, -0.0000006400000000, 0.0003747200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003554900000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0003810000000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0003810000000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0003810000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001475500000000 ] - [ 0.0000000000000000, -0.0000004200000000, 0.0001856300000000 ] - [ 0.0000003600000000, 0.0000002100000000, 0.0001856300000000 ] - [ -0.0000003600000000, 0.0000002100000000, 0.0001856300000000 ] - [ -0.0000005500000000, -0.0000003100000000, -0.0000942900000000 ] - [ 0.0000005500000000, -0.0000003100000000, -0.0000942900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000922300000000 ] - [ 0.0000000000000000, 0.0000006300000000, -0.0000942900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004942500000000 ] - [ 0.0000000000000000, -0.0000004600000000, 0.0003698000000000 ] - [ 0.0000004000000000, 0.0000002300000000, 0.0003698000000000 ] - [ -0.0000004000000000, 0.0000002300000000, 0.0003698000000000 ] - [ 0.0002472600000000, -0.0001427500000000, 0.0006100600000000 ] - [ -0.0002472600000000, -0.0001427500000000, 0.0006100600000000 ] - [ 0.0000000000000000, 0.0002855100000000, 0.0006100600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001933800000000 ] - [ -0.0000027900000000, 0.0000016100000000, 0.0001855000000000 ] - [ 0.0000027900000000, 0.0000016100000000, 0.0001855000000000 ] - [ 0.0000000000000000, -0.0000032200000000, 0.0001855000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001837400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0295115400000000 ] - [ 0.0000000000000000, 0.0001593200000000, -0.0000793700000000 ] - [ -0.0001379800000000, -0.0000796600000000, -0.0000793700000000 ] - [ 0.0001379800000000, -0.0000796600000000, -0.0000793700000000 ] - [ 0.0000050700000000, -0.0000029300000000, -0.0003403900000000 ] - [ -0.0000050700000000, -0.0000029300000000, -0.0003403900000000 ] - [ 0.0000000000000000, 0.0000058600000000, -0.0003403900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005114000000000 ] - [ 0.0077678700000000, -0.0044847800000000, 0.0035116900000000 ] - [ -0.0077678700000000, -0.0044847800000000, 0.0035116900000000 ] - [ 0.0000000000000000, 0.0089695600000000, 0.0035116900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004345200000000 ] - [ 0.0002831600000000, 0.0001634800000000, -0.0001895600000000 ] - [ -0.0002831600000000, 0.0001634800000000, -0.0001895600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001304600000000 ] - [ 0.0000000000000000, -0.0003269600000000, -0.0001895600000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0002042000000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0002042000000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0002042000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002009000000000 ] - [ 0.0000022500000000, 0.0000013000000000, -0.0003850600000000 ] - [ -0.0000022500000000, 0.0000013000000000, -0.0003850600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003886700000000 ] - [ 0.0000000000000000, -0.0000026000000000, -0.0003850600000000 ] - [ -0.0000072400000000, -0.0000041800000000, -0.0001321400000000 ] - [ 0.0000072400000000, -0.0000041800000000, -0.0001321400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001301100000000 ] - [ 0.0000000000000000, 0.0000083600000000, -0.0001321400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001012200000000 ] - [ 0.0000000000000000, 0.0000016300000000, -0.0001024300000000 ] - [ -0.0000014200000000, -0.0000008200000000, -0.0001024300000000 ] - [ 0.0000014200000000, -0.0000008200000000, -0.0001024300000000 ] - [ 0.0000007600000000, 0.0000004400000000, -0.0002029600000000 ] - [ -0.0000007600000000, 0.0000004400000000, -0.0002029600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002094000000000 ] - [ 0.0000000000000000, -0.0000008800000000, -0.0002029600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003509900000000 ] - [ 0.0000000000000000, 0.0000526600000000, -0.0002026900000000 ] - [ -0.0000456100000000, -0.0000263300000000, -0.0002026900000000 ] - [ 0.0000456100000000, -0.0000263300000000, -0.0002026900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001349700000000 ] - [ 0.0000000000000000, -0.0000011200000000, -0.0001339700000000 ] - [ 0.0000009700000000, 0.0000005600000000, -0.0001339700000000 ] - [ -0.0000009700000000, 0.0000005600000000, -0.0001339700000000 ] - [ -0.0000040600000000, 0.0000023500000000, -0.0001031600000000 ] - [ 0.0000040600000000, 0.0000023500000000, -0.0001031600000000 ] - [ 0.0000000000000000, -0.0000046900000000, -0.0001031600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000959500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0379355700000000 ] - [ 0.0000000000000000, -0.0007683200000000, 0.0008049400000000 ] - [ 0.0006653900000000, 0.0003841600000000, 0.0008049400000000 ] - [ -0.0006653900000000, 0.0003841600000000, 0.0008049400000000 ] - [ 0.0001018200000000, -0.0000587900000000, 0.0001305300000000 ] - [ -0.0001018200000000, -0.0000587900000000, 0.0001305300000000 ] - [ 0.0000000000000000, 0.0001175800000000, 0.0001305300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001300900000000 ] - [ -0.0000303400000000, -0.0000175200000000, 0.0001652900000000 ] - [ 0.0000303400000000, -0.0000175200000000, 0.0001652900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001762500000000 ] - [ 0.0000000000000000, 0.0000350300000000, 0.0001652900000000 ] - [ 0.0012826200000000, 0.0007405200000000, -0.0001956500000000 ] - [ -0.0012826200000000, 0.0007405200000000, -0.0001956500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001598000000000 ] - [ 0.0000000000000000, -0.0014810400000000, -0.0001956500000000 ] - [ 0.0000028500000000, -0.0000016500000000, -0.0003024200000000 ] - [ -0.0000028500000000, -0.0000016500000000, -0.0003024200000000 ] - [ 0.0000000000000000, 0.0000033000000000, -0.0003024200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003037300000000 ] - [ -0.0000001100000000, -0.0000000700000000, 0.0001559900000000 ] - [ 0.0000001100000000, -0.0000000700000000, 0.0001559900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001558100000000 ] - [ 0.0000000000000000, 0.0000001300000000, 0.0001559900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002028100000000 ] - [ 0.0000000000000000, 0.0000000200000000, 0.0001707600000000 ] - [ -0.0000000200000000, -0.0000000100000000, 0.0001707600000000 ] - [ 0.0000000200000000, -0.0000000100000000, 0.0001707600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000036000000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0000260200000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0000260200000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0000260200000000 ] - [ 0.0000001200000000, 0.0000000700000000, -0.0003019500000000 ] - [ -0.0000001200000000, 0.0000000700000000, -0.0003019500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003032400000000 ] - [ 0.0000000000000000, -0.0000001400000000, -0.0003019500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000217600000000 ] - [ 0.0000000000000000, 0.0000003500000000, 0.0001605600000000 ] - [ -0.0000003000000000, -0.0000001700000000, 0.0001605600000000 ] - [ 0.0000003000000000, -0.0000001700000000, 0.0001605600000000 ] - [ -0.0002526700000000, 0.0001458800000000, -0.0000637700000000 ] - [ 0.0002526700000000, 0.0001458800000000, -0.0000637700000000 ] - [ 0.0000000000000000, -0.0002917600000000, -0.0000637700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003580500000000 ] - [ 0.0000029800000000, -0.0000017200000000, -0.0000293500000000 ] - [ -0.0000029800000000, -0.0000017200000000, -0.0000293500000000 ] - [ 0.0000000000000000, 0.0000034400000000, -0.0000293500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000280600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0279298400000000 ] - [ 0.0000000000000000, -0.0001595100000000, -0.0001429900000000 ] - [ 0.0001381400000000, 0.0000797500000000, -0.0001429900000000 ] - [ -0.0001381400000000, 0.0000797500000000, -0.0001429900000000 ] - [ -0.0000067700000000, 0.0000039100000000, -0.0002065800000000 ] - [ 0.0000067700000000, 0.0000039100000000, -0.0002065800000000 ] - [ 0.0000000000000000, -0.0000078200000000, -0.0002065800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000321800000000 ] - [ -0.0078840900000000, 0.0045518800000000, -0.0035694200000000 ] - [ 0.0078840900000000, 0.0045518800000000, -0.0035694200000000 ] - [ 0.0000000000000000, -0.0091037700000000, -0.0035694200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005081900000000 ] - [ -0.0002855400000000, -0.0001648600000000, 0.0001871000000000 ] - [ 0.0002855400000000, -0.0001648600000000, 0.0001871000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001377500000000 ] - [ 0.0000000000000000, 0.0003297200000000, 0.0001871000000000 ] - [ -0.0000008300000000, 0.0000004800000000, -0.0000167300000000 ] - [ 0.0000008300000000, 0.0000004800000000, -0.0000167300000000 ] - [ 0.0000000000000000, -0.0000009600000000, -0.0000167300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000204000000000 ] - [ 0.0000001500000000, 0.0000000800000000, -0.0001627000000000 ] - [ -0.0000001500000000, 0.0000000800000000, -0.0001627000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001612900000000 ] - [ 0.0000000000000000, -0.0000001700000000, -0.0001627000000000 ] - [ 0.0000067400000000, 0.0000038900000000, 0.0000666900000000 ] - [ -0.0000067400000000, 0.0000038900000000, 0.0000666900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000625600000000 ] - [ 0.0000000000000000, -0.0000077800000000, 0.0000666900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001002100000000 ] - [ 0.0000000000000000, -0.0000004100000000, 0.0001004900000000 ] - [ 0.0000003600000000, 0.0000002100000000, 0.0001004900000000 ] - [ -0.0000003600000000, 0.0000002100000000, 0.0001004900000000 ] - [ -0.0000009100000000, -0.0000005300000000, -0.0000171500000000 ] - [ 0.0000009100000000, -0.0000005300000000, -0.0000171500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000100800000000 ] - [ 0.0000000000000000, 0.0000010500000000, -0.0000171500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002194300000000 ] - [ 0.0000000000000000, -0.0000548300000000, -0.0003483100000000 ] - [ 0.0000474900000000, 0.0000274200000000, -0.0003483100000000 ] - [ -0.0000474900000000, 0.0000274200000000, -0.0003483100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000638100000000 ] - [ 0.0000000000000000, 0.0000005600000000, 0.0000647500000000 ] - [ -0.0000004900000000, -0.0000002800000000, 0.0000647500000000 ] - [ 0.0000004900000000, -0.0000002800000000, 0.0000647500000000 ] - [ 0.0000022300000000, -0.0000012800000000, 0.0001043800000000 ] - [ -0.0000022300000000, -0.0000012800000000, 0.0001043800000000 ] - [ 0.0000000000000000, 0.0000025700000000, 0.0001043800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000985700000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000017600000000, 0.0000314500000000, -0.0002979300000000 ] - [ 0.0000021800000000, -0.0000381100000000, -0.0000947500000000 ] - [ 0.0000622400000000, -0.0000027000000000, -0.0001957700000000 ] - [ -0.0000724200000000, -0.0000024800000000, -0.0001958200000000 ] - [ -0.0364061100000000, -0.0006265000000000, 0.0005316100000000 ] - [ 0.0020407300000000, 0.0000231700000000, 0.0002499800000000 ] - [ -0.0001236400000000, -0.0012510100000000, -0.0004213800000000 ] - [ -0.0001294500000000, 0.0012222300000000, 0.0009554900000000 ] - [ 0.0001768400000000, -0.0000030100000000, 0.0002783700000000 ] - [ -0.0001473500000000, -0.0000011900000000, 0.0002773300000000 ] - [ -0.0002529100000000, 0.0002474500000000, 0.0000352100000000 ] - [ -0.0002440300000000, -0.0002438500000000, 0.0005217800000000 ] - [ 0.0000400100000000, -0.0000014500000000, 0.0000785000000000 ] - [ 0.0001261600000000, -0.0000022600000000, 0.0000815100000000 ] - [ -0.0000668100000000, 0.0000587200000000, 0.0013716300000000 ] - [ -0.0000654800000000, -0.0000638700000000, -0.0012073500000000 ] - [ 0.0000525800000000, -0.0000023500000000, -0.0001949500000000 ] - [ -0.0000479100000000, -0.0000034200000000, -0.0001961100000000 ] - [ 0.0000107700000000, 0.0000308900000000, -0.0001956400000000 ] - [ 0.0000106600000000, -0.0000369200000000, -0.0001965900000000 ] - [ 0.0000024300000000, -0.0000029800000000, 0.0002636000000000 ] - [ 0.0000072800000000, -0.0000029700000000, 0.0002632300000000 ] - [ 0.0000049700000000, -0.0000041300000000, 0.0002633900000000 ] - [ 0.0000047400000000, -0.0000013400000000, 0.0002643200000000 ] - [ 0.0000021000000000, -0.0000014700000000, 0.0002790400000000 ] - [ 0.0000020600000000, -0.0000013800000000, 0.0002799500000000 ] - [ 0.0000020400000000, -0.0000013700000000, 0.0002796600000000 ] - [ 0.0000021500000000, -0.0000013300000000, 0.0002792800000000 ] - [ 0.0000036600000000, 0.0000033500000000, 0.0000820600000000 ] - [ 0.0000040100000000, -0.0000074100000000, 0.0000830900000000 ] - [ 0.0000132200000000, -0.0000020600000000, 0.0000824800000000 ] - [ -0.0000044200000000, -0.0000019200000000, 0.0000822600000000 ] - [ 0.0000039700000000, -0.0000027600000000, -0.0001950900000000 ] - [ 0.0000037600000000, -0.0000030600000000, -0.0001949600000000 ] - [ 0.0000043200000000, -0.0000034100000000, -0.0001952800000000 ] - [ 0.0000040700000000, -0.0000032200000000, -0.0001948300000000 ] - [ 0.0000049100000000, -0.0000039800000000, 0.0002619100000000 ] - [ 0.0000044300000000, -0.0000016800000000, 0.0002664200000000 ] - [ 0.0000027400000000, -0.0000025600000000, 0.0002643400000000 ] - [ 0.0000067400000000, -0.0000028500000000, 0.0002642700000000 ] - [ 0.0000076700000000, -0.0000017600000000, 0.0002790800000000 ] - [ -0.0000001700000000, -0.0000014300000000, 0.0002773000000000 ] - [ 0.0000007700000000, -0.0000008400000000, 0.0002503800000000 ] - [ 0.0000008900000000, -0.0000019500000000, 0.0003053900000000 ] - [ 0.0000071300000000, -0.0000026600000000, 0.0000797100000000 ] - [ 0.0000038900000000, -0.0000022600000000, 0.0000807700000000 ] - [ 0.0000046100000000, -0.0000017400000000, 0.0000810600000000 ] - [ 0.0000045000000000, -0.0000024600000000, 0.0000805600000000 ] - [ -0.0000357100000000, -0.0000450300000000, 0.0001295600000000 ] - [ -0.0000356800000000, 0.0000553300000000, -0.0003476700000000 ] - [ -0.0001226000000000, 0.0000065600000000, -0.0001115600000000 ] - [ -0.0003823300000000, 0.0000072800000000, -0.0001101300000000 ] - [ 0.0007557500000000, -0.0000216600000000, -0.0003154400000000 ] - [ -0.0004075000000000, -0.0000086200000000, -0.0002688400000000 ] - [ -0.0000285200000000, 0.0002098600000000, -0.0002993300000000 ] - [ -0.0000299300000000, -0.0002271500000000, -0.0002370500000000 ] - [ -0.0000210200000000, 0.0000055100000000, -0.0000323000000000 ] - [ -0.0000034000000000, 0.0000060900000000, -0.0000318200000000 ] - [ -0.0000286900000000, -0.0000094100000000, 0.0000879600000000 ] - [ -0.0000281400000000, 0.0000193700000000, -0.0001539400000000 ] - [ -0.0002399800000000, 0.0000519800000000, 0.0000197800000000 ] - [ -0.0005143400000000, 0.0000054500000000, -0.0000001200000000 ] - [ 0.0174990900000000, -0.0101950200000000, 0.0071988800000000 ] - [ 0.0183799100000000, 0.0108024700000000, -0.0076234500000000 ] - [ -0.0000160400000000, 0.0000054200000000, -0.0001102000000000 ] - [ 0.0000139900000000, 0.0000058100000000, -0.0001105100000000 ] - [ -0.0000093500000000, -0.0000078500000000, -0.0001330400000000 ] - [ -0.0000087900000000, 0.0000189200000000, -0.0000874100000000 ] - [ 0.0000164500000000, -0.0000078700000000, -0.0002707100000000 ] - [ 0.0000134000000000, -0.0000079400000000, -0.0002708400000000 ] - [ 0.0000160800000000, -0.0000079000000000, -0.0002700800000000 ] - [ 0.0000159700000000, -0.0000083800000000, -0.0002715100000000 ] - [ -0.0000630300000000, 0.0000057500000000, -0.0000319300000000 ] - [ 0.0000348100000000, 0.0000055200000000, -0.0000318700000000 ] - [ 0.0001061700000000, -0.0000922500000000, -0.0003023600000000 ] - [ 0.0001043300000000, 0.0001020800000000, 0.0002373000000000 ] - [ -0.0000061500000000, 0.0000027600000000, -0.0000047300000000 ] - [ -0.0000067000000000, 0.0000071600000000, 0.0000052800000000 ] - [ -0.0000101400000000, 0.0000054400000000, 0.0000005600000000 ] - [ -0.0000058600000000, 0.0000053700000000, 0.0000004400000000 ] - [ -0.0000082400000000, 0.0000057600000000, -0.0001092800000000 ] - [ -0.0000074800000000, 0.0000057700000000, -0.0001093700000000 ] - [ -0.0000082300000000, 0.0000057500000000, -0.0001100200000000 ] - [ -0.0000082700000000, 0.0000056900000000, -0.0001085100000000 ] - [ 0.0000157500000000, -0.0000112800000000, -0.0002689000000000 ] - [ 0.0000158300000000, -0.0000050400000000, -0.0002725200000000 ] - [ 0.0000104600000000, -0.0000076900000000, -0.0002710500000000 ] - [ 0.0000197900000000, -0.0000075800000000, -0.0002711000000000 ] - [ -0.0000075800000000, 0.0000054000000000, -0.0000342300000000 ] - [ -0.0000077500000000, 0.0000053900000000, -0.0000349600000000 ] - [ -0.0000076300000000, 0.0000058200000000, -0.0000345800000000 ] - [ -0.0000051300000000, 0.0000055900000000, -0.0000343700000000 ] - [ -0.0000056400000000, 0.0000052300000000, 0.0000018600000000 ] - [ -0.0000092600000000, 0.0000051800000000, 0.0000018100000000 ] - [ -0.0000074000000000, 0.0000059100000000, -0.0000000500000000 ] - [ -0.0000075600000000, 0.0000038900000000, 0.0000038200000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000211100000000, -0.0000121900000000, -0.0000635600000000 ] - [ -0.0000211100000000, -0.0000121900000000, -0.0000635600000000 ] - [ 0.0000000000000000, 0.0000243800000000, -0.0000635600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000630700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0371837100000000 ] - [ 0.0000000000000000, 0.0007924000000000, -0.0007567500000000 ] - [ -0.0006862400000000, -0.0003962000000000, -0.0007567500000000 ] - [ 0.0006862400000000, -0.0003962000000000, -0.0007567500000000 ] - [ 0.0000000000000000, -0.0014934700000000, 0.0006182900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001871100000000 ] - [ -0.0012933800000000, 0.0007467300000000, 0.0006182900000000 ] - [ 0.0012933800000000, 0.0007467300000000, 0.0006182900000000 ] - [ 0.0000000000000000, 0.0001597800000000, 0.0003628600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000010000000000 ] - [ 0.0001383800000000, -0.0000798900000000, 0.0003628600000000 ] - [ -0.0001383800000000, -0.0000798900000000, 0.0003628600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000413300000000 ] - [ 0.0000000000000000, -0.0001671600000000, -0.0000939900000000 ] - [ 0.0001447700000000, 0.0000835800000000, -0.0000939900000000 ] - [ -0.0001447700000000, 0.0000835800000000, -0.0000939900000000 ] - [ 0.0000000000000000, -0.0000022900000000, 0.0003757100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003765900000000 ] - [ -0.0000019900000000, 0.0000011500000000, 0.0003757100000000 ] - [ 0.0000019900000000, 0.0000011500000000, 0.0003757100000000 ] - [ -0.0000005600000000, 0.0000003200000000, 0.0003832900000000 ] - [ 0.0000005600000000, 0.0000003200000000, 0.0003832900000000 ] - [ 0.0000000000000000, -0.0000006500000000, 0.0003832900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003828500000000 ] - [ 0.0000006100000000, -0.0000003500000000, 0.0001884400000000 ] - [ -0.0000006100000000, -0.0000003500000000, 0.0001884400000000 ] - [ 0.0000000000000000, 0.0000007000000000, 0.0001884400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002000700000000 ] - [ 0.0000000000000000, 0.0000006800000000, -0.0000889600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000887700000000 ] - [ 0.0000005900000000, -0.0000003400000000, -0.0000889600000000 ] - [ -0.0000005900000000, -0.0000003400000000, -0.0000889600000000 ] - [ -0.0000002900000000, 0.0000001700000000, 0.0003736200000000 ] - [ 0.0000002900000000, 0.0000001700000000, 0.0003736200000000 ] - [ 0.0000000000000000, -0.0000003400000000, 0.0003736200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003750100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003468700000000 ] - [ 0.0000000000000000, 0.0000018000000000, 0.0003847600000000 ] - [ -0.0000015600000000, -0.0000009000000000, 0.0003847600000000 ] - [ 0.0000015600000000, -0.0000009000000000, 0.0003847600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001481500000000 ] - [ 0.0000000000000000, -0.0000000200000000, 0.0001893500000000 ] - [ 0.0000000200000000, 0.0000000100000000, 0.0001893500000000 ] - [ -0.0000000200000000, 0.0000000100000000, 0.0001893500000000 ] - [ 0.0000606000000000, -0.0000349900000000, -0.0002739800000000 ] - [ -0.0000606000000000, -0.0000349900000000, -0.0002739800000000 ] - [ 0.0000000000000000, 0.0000699700000000, -0.0002739800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000459800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0276156100000000 ] - [ 0.0000000000000000, -0.0002255300000000, -0.0001938500000000 ] - [ 0.0001953100000000, 0.0001127600000000, -0.0001938500000000 ] - [ -0.0001953100000000, 0.0001127600000000, -0.0001938500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001221700000000 ] - [ 0.0000000000000000, -0.0000025700000000, -0.0001636000000000 ] - [ 0.0000022300000000, 0.0000012900000000, -0.0001636000000000 ] - [ -0.0000022300000000, 0.0000012900000000, -0.0001636000000000 ] - [ 0.0000000000000000, 0.0089613800000000, 0.0033836000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005155200000000 ] - [ 0.0077607800000000, -0.0044806900000000, 0.0033836000000000 ] - [ -0.0077607800000000, -0.0044806900000000, 0.0033836000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001535600000000 ] - [ 0.0000000000000000, 0.0000445800000000, -0.0002266700000000 ] - [ -0.0000386100000000, -0.0000222900000000, -0.0002266700000000 ] - [ 0.0000386100000000, -0.0000222900000000, -0.0002266700000000 ] - [ 0.0000000000000000, 0.0000001600000000, -0.0003718900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003726600000000 ] - [ 0.0000001400000000, -0.0000000800000000, -0.0003718900000000 ] - [ -0.0000001400000000, -0.0000000800000000, -0.0003718900000000 ] - [ 0.0000000000000000, 0.0002042300000000, -0.0002482600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001346500000000 ] - [ 0.0001768700000000, -0.0001021200000000, -0.0002482600000000 ] - [ -0.0001768700000000, -0.0001021200000000, -0.0002482600000000 ] - [ 0.0000017900000000, -0.0000010300000000, -0.0001049500000000 ] - [ -0.0000017900000000, -0.0000010300000000, -0.0001049500000000 ] - [ 0.0000000000000000, 0.0000020700000000, -0.0001049500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000886100000000 ] - [ 0.0000000000000000, -0.0000003600000000, -0.0002150500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002163600000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0002150500000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0002150500000000 ] - [ -0.0000004400000000, 0.0000002500000000, -0.0003719900000000 ] - [ 0.0000004400000000, 0.0000002500000000, -0.0003719900000000 ] - [ 0.0000000000000000, -0.0000005000000000, -0.0003719900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003765300000000 ] - [ 0.0000001000000000, -0.0000000600000000, -0.0001405800000000 ] - [ -0.0000001000000000, -0.0000000600000000, -0.0001405800000000 ] - [ 0.0000000000000000, 0.0000001100000000, -0.0001405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001383900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000995400000000 ] - [ 0.0000000000000000, -0.0000002100000000, -0.0001009700000000 ] - [ 0.0000001900000000, 0.0000001100000000, -0.0001009700000000 ] - [ -0.0000001900000000, 0.0000001100000000, -0.0001009700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000209300000000, 0.0000120900000000, -0.0003282900000000 ] - [ 0.0000209300000000, 0.0000120900000000, -0.0003282900000000 ] - [ 0.0000000000000000, -0.0000241700000000, -0.0003282900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003280100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0355453300000000 ] - [ 0.0000000000000000, -0.0008024200000000, 0.0012992500000000 ] - [ 0.0006949200000000, 0.0004012100000000, 0.0012992500000000 ] - [ -0.0006949200000000, 0.0004012100000000, 0.0012992500000000 ] - [ 0.0000000000000000, 0.0015004500000000, -0.0000641100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003649300000000 ] - [ 0.0012994300000000, -0.0007502200000000, -0.0000641100000000 ] - [ -0.0012994300000000, -0.0007502200000000, -0.0000641100000000 ] - [ 0.0000000000000000, -0.0001614400000000, -0.0001996000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001673900000000 ] - [ -0.0001398100000000, 0.0000807200000000, -0.0001996000000000 ] - [ 0.0001398100000000, 0.0000807200000000, -0.0001996000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004257600000000 ] - [ 0.0000000000000000, 0.0001693500000000, -0.0002980300000000 ] - [ -0.0001466600000000, -0.0000846700000000, -0.0002980300000000 ] - [ 0.0001466600000000, -0.0000846700000000, -0.0002980300000000 ] - [ 0.0000000000000000, 0.0000022500000000, 0.0001556000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001552800000000 ] - [ 0.0000019500000000, -0.0000011200000000, 0.0001556000000000 ] - [ -0.0000019500000000, -0.0000011200000000, 0.0001556000000000 ] - [ 0.0000002500000000, -0.0000001400000000, 0.0001705500000000 ] - [ -0.0000002500000000, -0.0000001400000000, 0.0001705500000000 ] - [ 0.0000000000000000, 0.0000002900000000, 0.0001705500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001711300000000 ] - [ -0.0000006400000000, 0.0000003700000000, -0.0000233400000000 ] - [ 0.0000006400000000, 0.0000003700000000, -0.0000233400000000 ] - [ 0.0000000000000000, -0.0000007400000000, -0.0000233400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000353800000000 ] - [ 0.0000000000000000, -0.0000002900000000, -0.0003022700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003018800000000 ] - [ -0.0000002600000000, 0.0000001500000000, -0.0003022700000000 ] - [ 0.0000002600000000, 0.0000001500000000, -0.0003022700000000 ] - [ 0.0000002100000000, -0.0000001200000000, 0.0001548900000000 ] - [ -0.0000002100000000, -0.0000001200000000, 0.0001548900000000 ] - [ 0.0000000000000000, 0.0000002400000000, 0.0001548900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001545800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002147000000000 ] - [ 0.0000000000000000, -0.0000017500000000, 0.0001652500000000 ] - [ 0.0000015200000000, 0.0000008800000000, 0.0001652500000000 ] - [ -0.0000015200000000, 0.0000008800000000, 0.0001652500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000063600000000 ] - [ 0.0000000000000000, -0.0000000200000000, -0.0000273300000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0000273300000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0000273300000000 ] - [ -0.0000582600000000, 0.0000336400000000, 0.0000487500000000 ] - [ 0.0000582600000000, 0.0000336400000000, 0.0000487500000000 ] - [ 0.0000000000000000, -0.0000672800000000, 0.0000487500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002725700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0264305900000000 ] - [ 0.0000000000000000, 0.0002279300000000, -0.0003483600000000 ] - [ -0.0001973900000000, -0.0001139600000000, -0.0003483600000000 ] - [ 0.0001973900000000, -0.0001139600000000, -0.0003483600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000607500000000 ] - [ 0.0000000000000000, 0.0000042200000000, 0.0001011200000000 ] - [ -0.0000036500000000, -0.0000021100000000, 0.0001011200000000 ] - [ 0.0000036500000000, -0.0000021100000000, 0.0001011200000000 ] - [ 0.0000000000000000, -0.0090856500000000, -0.0033766000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005222600000000 ] - [ -0.0078684000000000, 0.0045428200000000, -0.0033766000000000 ] - [ 0.0078684000000000, 0.0045428200000000, -0.0033766000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000685200000000 ] - [ 0.0000000000000000, -0.0000453200000000, 0.0000058300000000 ] - [ 0.0000392500000000, 0.0000226600000000, 0.0000058300000000 ] - [ -0.0000392500000000, 0.0000226600000000, 0.0000058300000000 ] - [ 0.0000000000000000, 0.0000004000000000, -0.0001680400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001654100000000 ] - [ 0.0000003500000000, -0.0000002000000000, -0.0001680400000000 ] - [ -0.0000003500000000, -0.0000002000000000, -0.0001680400000000 ] - [ 0.0000000000000000, -0.0002060600000000, 0.0001894300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002014300000000 ] - [ -0.0001784500000000, 0.0001030300000000, 0.0001894300000000 ] - [ 0.0001784500000000, 0.0001030300000000, 0.0001894300000000 ] - [ -0.0000030000000000, 0.0000017300000000, 0.0001068400000000 ] - [ 0.0000030000000000, 0.0000017300000000, 0.0001068400000000 ] - [ 0.0000000000000000, -0.0000034700000000, 0.0001068400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000909600000000 ] - [ 0.0000000000000000, 0.0000010400000000, -0.0000036300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000038800000000 ] - [ 0.0000009000000000, -0.0000005200000000, -0.0000036300000000 ] - [ -0.0000009000000000, -0.0000005200000000, -0.0000036300000000 ] - [ 0.0000007400000000, -0.0000004300000000, -0.0001681500000000 ] - [ -0.0000007400000000, -0.0000004300000000, -0.0001681500000000 ] - [ 0.0000000000000000, 0.0000008500000000, -0.0001681500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001633400000000 ] - [ 0.0000012100000000, -0.0000007000000000, 0.0000735700000000 ] - [ -0.0000012100000000, -0.0000007000000000, 0.0000735700000000 ] - [ 0.0000000000000000, 0.0000014000000000, 0.0000735700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000716100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001053100000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0001069200000000 ] - [ -0.0000001800000000, -0.0000001000000000, 0.0001069200000000 ] - [ 0.0000001800000000, -0.0000001000000000, 0.0001069200000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000077800000000, -0.0000080800000000, -0.0001655200000000 ] - [ 0.0000077000000000, 0.0000022400000000, -0.0002260100000000 ] - [ -0.0000006700000000, -0.0000028300000000, -0.0001958600000000 ] - [ 0.0000166800000000, -0.0000028900000000, -0.0001958900000000 ] - [ 0.0001834000000000, -0.0000043000000000, 0.0002617800000000 ] - [ -0.0001405300000000, -0.0000035900000000, 0.0002640000000000 ] - [ -0.0002412100000000, 0.0002433300000000, -0.0010309000000000 ] - [ -0.0002425000000000, -0.0002478000000000, 0.0015617700000000 ] - [ -0.0359878100000000, 0.0006200600000000, 0.0006298300000000 ] - [ 0.0020485400000000, 0.0000144000000000, 0.0002592600000000 ] - [ -0.0001240700000000, -0.0012482100000000, 0.0009538800000000 ] - [ -0.0001233300000000, 0.0012319700000000, -0.0004022800000000 ] - [ 0.0000835400000000, -0.0000006800000000, 0.0000835300000000 ] - [ -0.0000478000000000, -0.0000018600000000, 0.0000836500000000 ] - [ 0.0000164100000000, 0.0000350000000000, -0.0000568100000000 ] - [ 0.0000163700000000, -0.0000391000000000, 0.0002218400000000 ] - [ 0.0001798200000000, -0.0000018700000000, -0.0001955100000000 ] - [ -0.0001400900000000, -0.0000036300000000, -0.0001963400000000 ] - [ -0.0002444300000000, 0.0002415400000000, 0.0000551200000000 ] - [ -0.0002538000000000, -0.0002537200000000, -0.0004443700000000 ] - [ 0.0000143100000000, -0.0000030500000000, 0.0002635200000000 ] - [ 0.0000060600000000, -0.0000026000000000, 0.0002645400000000 ] - [ 0.0000072000000000, -0.0000021000000000, 0.0002628200000000 ] - [ 0.0000074100000000, -0.0000036200000000, 0.0002656800000000 ] - [ 0.0000058400000000, -0.0000005100000000, 0.0002748400000000 ] - [ 0.0000057500000000, -0.0000020000000000, 0.0002757400000000 ] - [ 0.0000070900000000, -0.0000011400000000, 0.0002752300000000 ] - [ 0.0000045400000000, -0.0000011700000000, 0.0002753700000000 ] - [ 0.0000072300000000, -0.0000314200000000, 0.0000641100000000 ] - [ 0.0000070300000000, 0.0000282800000000, 0.0001011100000000 ] - [ -0.0000749500000000, -0.0000022400000000, 0.0000825500000000 ] - [ 0.0000588200000000, -0.0000021700000000, 0.0000824700000000 ] - [ 0.0000092400000000, -0.0000034000000000, -0.0001941000000000 ] - [ 0.0000071100000000, -0.0000029200000000, -0.0001952200000000 ] - [ 0.0000075300000000, -0.0000027500000000, -0.0001952400000000 ] - [ 0.0000076600000000, -0.0000033000000000, -0.0001954200000000 ] - [ 0.0000085200000000, -0.0000021500000000, 0.0002649800000000 ] - [ 0.0000087100000000, -0.0000030800000000, 0.0002637500000000 ] - [ 0.0000092100000000, -0.0000026400000000, 0.0002643600000000 ] - [ 0.0000078100000000, -0.0000025200000000, 0.0002644700000000 ] - [ 0.0000046500000000, -0.0000012900000000, 0.0002735700000000 ] - [ 0.0000074400000000, -0.0000012100000000, 0.0002737400000000 ] - [ 0.0000060400000000, -0.0000022100000000, 0.0002790200000000 ] - [ 0.0000061400000000, -0.0000005600000000, 0.0002680300000000 ] - [ 0.0000086000000000, -0.0000020700000000, 0.0000809000000000 ] - [ 0.0000082600000000, -0.0000020300000000, 0.0000809900000000 ] - [ 0.0000087300000000, -0.0000020600000000, 0.0000808200000000 ] - [ 0.0000087900000000, -0.0000018400000000, 0.0000811900000000 ] - [ -0.0000134400000000, 0.0000071200000000, -0.0002329500000000 ] - [ -0.0000129600000000, 0.0000047400000000, 0.0000096200000000 ] - [ 0.0000181500000000, 0.0000058500000000, -0.0001110300000000 ] - [ -0.0000152600000000, 0.0000060100000000, -0.0001110900000000 ] - [ -0.0003025000000000, -0.0000550400000000, -0.0002527000000000 ] - [ -0.0004479000000000, -0.0000091400000000, -0.0002740800000000 ] - [ 0.0179235400000000, -0.0105764400000000, -0.0077808800000000 ] - [ 0.0170544400000000, 0.0099731900000000, 0.0068105200000000 ] - [ -0.0000043500000000, 0.0000053200000000, -0.0000323000000000 ] - [ -0.0000026400000000, 0.0000059400000000, -0.0000316600000000 ] - [ -0.0000029100000000, 0.0000043000000000, -0.0000514600000000 ] - [ -0.0000017600000000, 0.0000066200000000, -0.0000128400000000 ] - [ -0.0000622500000000, 0.0000060100000000, -0.0000028000000000 ] - [ -0.0000554400000000, 0.0000064600000000, -0.0000016700000000 ] - [ 0.0000787700000000, 0.0000826400000000, 0.0003819400000000 ] - [ 0.0000782100000000, -0.0000719200000000, -0.0003781400000000 ] - [ -0.0000432800000000, 0.0000052300000000, -0.0001106000000000 ] - [ 0.0000265400000000, 0.0000054100000000, -0.0001103100000000 ] - [ 0.0001271800000000, -0.0000922300000000, 0.0001613000000000 ] - [ 0.0001291200000000, 0.0001057100000000, -0.0003844700000000 ] - [ 0.0000188500000000, -0.0000073500000000, -0.0002742700000000 ] - [ 0.0000178100000000, -0.0000075100000000, -0.0002742900000000 ] - [ 0.0000199600000000, -0.0000071900000000, -0.0002806500000000 ] - [ 0.0000196400000000, -0.0000095200000000, -0.0002688800000000 ] - [ 0.0007421200000000, 0.0000195700000000, -0.0000784500000000 ] - [ -0.0004259800000000, 0.0000060500000000, -0.0000312000000000 ] - [ -0.0000505600000000, 0.0002233900000000, 0.0000004700000000 ] - [ -0.0000495900000000, -0.0002106900000000, -0.0000603500000000 ] - [ -0.0000040100000000, 0.0000127800000000, -0.0000003500000000 ] - [ -0.0000039200000000, -0.0000016500000000, 0.0000014900000000 ] - [ 0.0000318500000000, 0.0000052000000000, 0.0000004000000000 ] - [ -0.0000164300000000, 0.0000050700000000, 0.0000011400000000 ] - [ -0.0000042000000000, 0.0000056600000000, -0.0001102600000000 ] - [ -0.0000024500000000, 0.0000059100000000, -0.0001103000000000 ] - [ -0.0000027400000000, 0.0000059300000000, -0.0001097300000000 ] - [ -0.0000022700000000, 0.0000059900000000, -0.0001100100000000 ] - [ 0.0000195600000000, -0.0000077000000000, -0.0002724200000000 ] - [ 0.0000202100000000, -0.0000085000000000, -0.0002753100000000 ] - [ 0.0000191900000000, -0.0000075600000000, -0.0002741400000000 ] - [ 0.0000191800000000, -0.0000072100000000, -0.0002746500000000 ] - [ -0.0000031400000000, 0.0000051100000000, -0.0000340800000000 ] - [ -0.0000032400000000, 0.0000055100000000, -0.0000352400000000 ] - [ -0.0000057700000000, 0.0000060600000000, -0.0000343700000000 ] - [ -0.0000028800000000, 0.0000060200000000, -0.0000342200000000 ] - [ -0.0000044000000000, 0.0000055700000000, 0.0000015600000000 ] - [ -0.0000037700000000, 0.0000060800000000, 0.0000014200000000 ] - [ -0.0000050100000000, 0.0000046000000000, 0.0000034700000000 ] - [ -0.0000040700000000, 0.0000044000000000, -0.0000001300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000027100000000, 0.0000015600000000, -0.0000904900000000 ] - [ -0.0000027100000000, 0.0000015600000000, -0.0000904900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001011400000000 ] - [ 0.0000000000000000, -0.0000031300000000, -0.0000904900000000 ] - [ 0.0000000000000000, -0.0002782100000000, 0.0006025600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001742400000000 ] - [ -0.0002409300000000, 0.0001391000000000, 0.0006025600000000 ] - [ 0.0002409300000000, 0.0001391000000000, 0.0006025600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0385130500000000 ] - [ 0.0000000000000000, -0.0007762100000000, -0.0007200900000000 ] - [ 0.0006722200000000, 0.0003881100000000, -0.0007200900000000 ] - [ -0.0006722200000000, 0.0003881100000000, -0.0007200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003214000000000 ] - [ 0.0000000000000000, 0.0000043900000000, 0.0001852600000000 ] - [ -0.0000038000000000, -0.0000021900000000, 0.0001852600000000 ] - [ 0.0000038000000000, -0.0000021900000000, 0.0001852600000000 ] - [ 0.0000000000000000, 0.0014782000000000, 0.0001424400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002789700000000 ] - [ 0.0012801600000000, -0.0007391000000000, 0.0001424400000000 ] - [ -0.0012801600000000, -0.0007391000000000, 0.0001424400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003237900000000 ] - [ 0.0000000000000000, 0.0000305900000000, 0.0003711600000000 ] - [ -0.0000264900000000, -0.0000152900000000, 0.0003711600000000 ] - [ 0.0000264900000000, -0.0000152900000000, 0.0003711600000000 ] - [ -0.0000055100000000, -0.0000031800000000, 0.0003782300000000 ] - [ 0.0000055100000000, -0.0000031800000000, 0.0003782300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003807300000000 ] - [ 0.0000000000000000, 0.0000063700000000, 0.0003782300000000 ] - [ 0.0001059100000000, 0.0000611500000000, 0.0002119000000000 ] - [ -0.0001059100000000, 0.0000611500000000, 0.0002119000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002091500000000 ] - [ 0.0000000000000000, -0.0001223000000000, 0.0002119000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001143700000000 ] - [ 0.0000000000000000, 0.0000004800000000, -0.0000930900000000 ] - [ -0.0000004100000000, -0.0000002400000000, -0.0000930900000000 ] - [ 0.0000004100000000, -0.0000002400000000, -0.0000930900000000 ] - [ 0.0000004500000000, 0.0000002600000000, 0.0003688700000000 ] - [ -0.0000004500000000, 0.0000002600000000, 0.0003688700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003692700000000 ] - [ 0.0000000000000000, -0.0000005200000000, 0.0003688700000000 ] - [ 0.0000000000000000, 0.0000007500000000, 0.0003767800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003789700000000 ] - [ 0.0000006500000000, -0.0000003700000000, 0.0003767800000000 ] - [ -0.0000006500000000, -0.0000003700000000, 0.0003767800000000 ] - [ 0.0000000000000000, 0.0000000600000000, 0.0001842600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001840900000000 ] - [ 0.0000000500000000, -0.0000000300000000, 0.0001842600000000 ] - [ -0.0000000500000000, -0.0000000300000000, 0.0001842600000000 ] - [ 0.0000017900000000, 0.0000010300000000, -0.0002260600000000 ] - [ -0.0000017900000000, 0.0000010300000000, -0.0002260600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002017800000000 ] - [ 0.0000000000000000, -0.0000020600000000, -0.0002260600000000 ] - [ 0.0000000000000000, -0.0089076800000000, 0.0031448100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002427700000000 ] - [ -0.0077142800000000, 0.0044538400000000, 0.0031448100000000 ] - [ 0.0077142800000000, 0.0044538400000000, 0.0031448100000000 ] - [ 0.0000000000000000, 0.0000002900000000, -0.0001379400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001492200000000 ] - [ 0.0000002500000000, -0.0000001400000000, -0.0001379400000000 ] - [ -0.0000002500000000, -0.0000001400000000, -0.0001379400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000548900000000 ] - [ 0.0000000000000000, -0.0000490400000000, 0.0000713400000000 ] - [ 0.0000424700000000, 0.0000245200000000, 0.0000713400000000 ] - [ -0.0000424700000000, 0.0000245200000000, 0.0000713400000000 ] - [ 0.0000000000000000, -0.0003203800000000, -0.0003305000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000474400000000 ] - [ -0.0002774600000000, 0.0001601900000000, -0.0003305000000000 ] - [ 0.0002774600000000, 0.0001601900000000, -0.0003305000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003503100000000 ] - [ 0.0000000000000000, -0.0000058700000000, -0.0003771100000000 ] - [ 0.0000050800000000, 0.0000029300000000, -0.0003771100000000 ] - [ -0.0000050800000000, 0.0000029300000000, -0.0003771100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0285970400000000 ] - [ 0.0000000000000000, 0.0002209400000000, 0.0000294500000000 ] - [ -0.0001913400000000, -0.0001104700000000, 0.0000294500000000 ] - [ 0.0001913400000000, -0.0001104700000000, 0.0000294500000000 ] - [ -0.0000211300000000, -0.0000122000000000, -0.0000598200000000 ] - [ 0.0000211300000000, -0.0000122000000000, -0.0000598200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002296500000000 ] - [ 0.0000000000000000, 0.0000244000000000, -0.0000598200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002223300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002194500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002194500000000 ] - [ 0.0000009200000000, 0.0000005300000000, -0.0003680800000000 ] - [ -0.0000009200000000, 0.0000005300000000, -0.0003680800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003684800000000 ] - [ 0.0000000000000000, -0.0000010600000000, -0.0003680800000000 ] - [ 0.0000005500000000, 0.0000003200000000, -0.0001423500000000 ] - [ -0.0000005500000000, 0.0000003200000000, -0.0001423500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001409400000000 ] - [ 0.0000000000000000, -0.0000006300000000, -0.0001423500000000 ] - [ 0.0000000000000000, 0.0000009100000000, -0.0001021300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001036300000000 ] - [ 0.0000007900000000, -0.0000004600000000, -0.0001021300000000 ] - [ -0.0000007900000000, -0.0000004600000000, -0.0001021300000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000027600000000, -0.0000016000000000, -0.0003058500000000 ] - [ 0.0000027600000000, -0.0000016000000000, -0.0003058500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002953900000000 ] - [ 0.0000000000000000, 0.0000031900000000, -0.0003058500000000 ] - [ 0.0000000000000000, 0.0002843800000000, -0.0000837700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003485100000000 ] - [ 0.0002462800000000, -0.0001421900000000, -0.0000837700000000 ] - [ -0.0002462800000000, -0.0001421900000000, -0.0000837700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0375802600000000 ] - [ 0.0000000000000000, 0.0007856800000000, 0.0012759900000000 ] - [ -0.0006804200000000, -0.0003928400000000, 0.0012759900000000 ] - [ 0.0006804200000000, -0.0003928400000000, 0.0012759900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001631800000000 ] - [ 0.0000000000000000, -0.0000043900000000, -0.0000257500000000 ] - [ 0.0000038000000000, 0.0000021900000000, -0.0000257500000000 ] - [ -0.0000038000000000, 0.0000021900000000, -0.0000257500000000 ] - [ 0.0000000000000000, -0.0014857700000000, -0.0005328000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001140100000000 ] - [ -0.0012867200000000, 0.0007428900000000, -0.0005328000000000 ] - [ 0.0012867200000000, 0.0007428900000000, -0.0005328000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001868800000000 ] - [ 0.0000000000000000, -0.0000313900000000, 0.0001478900000000 ] - [ 0.0000271900000000, 0.0000157000000000, 0.0001478900000000 ] - [ -0.0000271900000000, 0.0000157000000000, 0.0001478900000000 ] - [ 0.0000051800000000, 0.0000029900000000, 0.0001692400000000 ] - [ -0.0000051800000000, 0.0000029900000000, 0.0001692400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001664300000000 ] - [ 0.0000000000000000, -0.0000059800000000, 0.0001692400000000 ] - [ -0.0001069800000000, -0.0000617700000000, -0.0000527800000000 ] - [ 0.0001069800000000, -0.0000617700000000, -0.0000527800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000511400000000 ] - [ 0.0000000000000000, 0.0001235300000000, -0.0000527800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002681600000000 ] - [ 0.0000000000000000, -0.0000006200000000, -0.0003024400000000 ] - [ 0.0000005300000000, 0.0000003100000000, -0.0003024400000000 ] - [ -0.0000005300000000, 0.0000003100000000, -0.0003024400000000 ] - [ -0.0000001000000000, -0.0000000600000000, 0.0001508700000000 ] - [ 0.0000001000000000, -0.0000000600000000, 0.0001508700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001514500000000 ] - [ 0.0000000000000000, 0.0000001200000000, 0.0001508700000000 ] - [ 0.0000000000000000, -0.0000004100000000, 0.0001676300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001645800000000 ] - [ -0.0000003600000000, 0.0000002100000000, 0.0001676300000000 ] - [ 0.0000003600000000, 0.0000002100000000, 0.0001676300000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0000285500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000289300000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0000285500000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0000285500000000 ] - [ -0.0000018500000000, -0.0000010700000000, -0.0000069200000000 ] - [ 0.0000018500000000, -0.0000010700000000, -0.0000069200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000305000000000 ] - [ 0.0000000000000000, 0.0000021400000000, -0.0000069200000000 ] - [ 0.0000000000000000, 0.0090484000000000, -0.0036824700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007910300000000 ] - [ 0.0078361400000000, -0.0045242000000000, -0.0036824700000000 ] - [ -0.0078361400000000, -0.0045242000000000, -0.0036824700000000 ] - [ 0.0000000000000000, -0.0000007400000000, 0.0000655700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000770300000000 ] - [ -0.0000006400000000, 0.0000003700000000, 0.0000655700000000 ] - [ 0.0000006400000000, 0.0000003700000000, 0.0000655700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000235600000000 ] - [ 0.0000000000000000, 0.0000502200000000, -0.0000798100000000 ] - [ -0.0000434900000000, -0.0000251100000000, -0.0000798100000000 ] - [ 0.0000434900000000, -0.0000251100000000, -0.0000798100000000 ] - [ 0.0000000000000000, 0.0003247200000000, 0.0001020500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002842800000000 ] - [ 0.0002812200000000, -0.0001623600000000, 0.0001020500000000 ] - [ -0.0002812200000000, -0.0001623600000000, 0.0001020500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001913000000000 ] - [ 0.0000000000000000, 0.0000061100000000, -0.0001650300000000 ] - [ -0.0000052900000000, -0.0000030500000000, -0.0001650300000000 ] - [ 0.0000052900000000, -0.0000030500000000, -0.0001650300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0269150300000000 ] - [ 0.0000000000000000, -0.0002224700000000, -0.0001062600000000 ] - [ 0.0001926700000000, 0.0001112400000000, -0.0001062600000000 ] - [ -0.0001926700000000, 0.0001112400000000, -0.0001062600000000 ] - [ 0.0000211700000000, 0.0000122200000000, 0.0000545000000000 ] - [ -0.0000211700000000, 0.0000122200000000, 0.0000545000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002266600000000 ] - [ 0.0000000000000000, -0.0000244500000000, 0.0000545000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000084000000000 ] - [ 0.0000000000000000, -0.0000000100000000, -0.0000118100000000 ] - [ 0.0000000100000000, 0.0000000100000000, -0.0000118100000000 ] - [ -0.0000000100000000, 0.0000000100000000, -0.0000118100000000 ] - [ -0.0000010000000000, -0.0000005800000000, -0.0001743300000000 ] - [ 0.0000010000000000, -0.0000005800000000, -0.0001743300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001738100000000 ] - [ 0.0000000000000000, 0.0000011500000000, -0.0001743300000000 ] - [ -0.0000006700000000, -0.0000003900000000, 0.0000655100000000 ] - [ 0.0000006700000000, -0.0000003900000000, 0.0000655100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000643300000000 ] - [ 0.0000000000000000, 0.0000007800000000, 0.0000655100000000 ] - [ 0.0000000000000000, -0.0000009100000000, 0.0001004500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001020900000000 ] - [ -0.0000007800000000, 0.0000004500000000, 0.0001004500000000 ] - [ 0.0000007800000000, 0.0000004500000000, 0.0001004500000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000722400000000, -0.0000697100000000, -0.0014735500000000 ] - [ -0.0000721700000000, 0.0000619900000000, 0.0010856900000000 ] - [ 0.0001245900000000, -0.0000032900000000, -0.0001951900000000 ] - [ 0.0000419500000000, -0.0000022200000000, -0.0001979600000000 ] - [ 0.0000420000000000, 0.0000006700000000, 0.0002666600000000 ] - [ 0.0001283200000000, -0.0000032700000000, 0.0002665400000000 ] - [ -0.0000607300000000, 0.0000563700000000, 0.0004063100000000 ] - [ -0.0000674300000000, -0.0000661100000000, 0.0001283100000000 ] - [ 0.0000786500000000, -0.0000005600000000, 0.0002789600000000 ] - [ -0.0000522700000000, -0.0000011900000000, 0.0002780200000000 ] - [ 0.0000114000000000, 0.0000355800000000, 0.0002742100000000 ] - [ 0.0000121400000000, -0.0000384300000000, 0.0002818200000000 ] - [ -0.0362570300000000, -0.0006281700000000, 0.0002385000000000 ] - [ 0.0021211000000000, 0.0000237300000000, 0.0000685200000000 ] - [ -0.0001262800000000, -0.0012981200000000, -0.0005878400000000 ] - [ -0.0001326200000000, 0.0012714700000000, 0.0007597100000000 ] - [ -0.0000030300000000, -0.0000032700000000, -0.0001943700000000 ] - [ 0.0000162300000000, -0.0000030400000000, -0.0001945100000000 ] - [ 0.0000058400000000, -0.0000084700000000, -0.0001972400000000 ] - [ 0.0000062900000000, 0.0000019100000000, -0.0001916500000000 ] - [ 0.0000089800000000, -0.0000035600000000, 0.0002670900000000 ] - [ 0.0000062100000000, -0.0000029400000000, 0.0002662100000000 ] - [ 0.0000066600000000, -0.0000025900000000, 0.0002667300000000 ] - [ 0.0000064900000000, -0.0000030600000000, 0.0002663100000000 ] - [ 0.0000039700000000, -0.0000012400000000, 0.0002797300000000 ] - [ 0.0000041900000000, -0.0000013900000000, 0.0002796700000000 ] - [ 0.0000035400000000, -0.0000014900000000, 0.0002798000000000 ] - [ 0.0000040100000000, -0.0000013200000000, 0.0002793100000000 ] - [ 0.0000065300000000, -0.0000021500000000, 0.0000844300000000 ] - [ 0.0000066400000000, -0.0000019800000000, 0.0000834200000000 ] - [ 0.0000067300000000, -0.0000020000000000, 0.0000838900000000 ] - [ 0.0000067000000000, -0.0000019800000000, 0.0000836800000000 ] - [ 0.0000053500000000, -0.0000035600000000, -0.0001912700000000 ] - [ 0.0000056500000000, -0.0000031000000000, -0.0001937300000000 ] - [ 0.0000059100000000, -0.0000032100000000, -0.0001933200000000 ] - [ 0.0000056100000000, -0.0000035100000000, -0.0001939400000000 ] - [ 0.0000060100000000, -0.0000080400000000, 0.0002659600000000 ] - [ 0.0000055900000000, 0.0000025000000000, 0.0002668500000000 ] - [ -0.0000020200000000, -0.0000026300000000, 0.0002665500000000 ] - [ 0.0000150100000000, -0.0000029000000000, 0.0002665900000000 ] - [ 0.0000545200000000, -0.0000011900000000, 0.0002788200000000 ] - [ -0.0000789200000000, -0.0000011000000000, 0.0002783300000000 ] - [ 0.0000029400000000, 0.0000280600000000, 0.0001717000000000 ] - [ 0.0000028800000000, -0.0000313000000000, 0.0003850000000000 ] - [ 0.0000070400000000, -0.0000020900000000, 0.0000821800000000 ] - [ 0.0000067000000000, -0.0000021500000000, 0.0000823100000000 ] - [ 0.0000068200000000, -0.0000020400000000, 0.0000846700000000 ] - [ 0.0000067600000000, -0.0000023300000000, 0.0000799700000000 ] - [ 0.0183723500000000, 0.0108229900000000, -0.0077144400000000 ] - [ 0.0174907100000000, -0.0102135900000000, 0.0070758600000000 ] - [ -0.0005485500000000, 0.0000064900000000, -0.0001076800000000 ] - [ -0.0002817900000000, 0.0000532200000000, -0.0000884300000000 ] - [ -0.0000223800000000, -0.0000097700000000, -0.0002731800000000 ] - [ 0.0000123300000000, -0.0000087800000000, -0.0002719900000000 ] - [ 0.0000635400000000, -0.0000567500000000, -0.0000518500000000 ] - [ 0.0000649700000000, 0.0000433000000000, -0.0004933600000000 ] - [ -0.0001201600000000, 0.0000062900000000, -0.0000324400000000 ] - [ -0.0003886000000000, 0.0000076900000000, -0.0000299000000000 ] - [ -0.0000321100000000, -0.0000469000000000, 0.0002083900000000 ] - [ -0.0000310000000000, 0.0000554700000000, -0.0002686800000000 ] - [ 0.0001099800000000, 0.0000002600000000, -0.0000483400000000 ] - [ -0.0004774900000000, 0.0000050700000000, 0.0000038000000000 ] - [ -0.0000288300000000, 0.0002620600000000, 0.0000286200000000 ] - [ -0.0000297700000000, -0.0002554500000000, -0.0000215300000000 ] - [ -0.0000035700000000, 0.0000054600000000, -0.0001080000000000 ] - [ -0.0000070600000000, 0.0000051700000000, -0.0001079800000000 ] - [ -0.0000042600000000, 0.0000063800000000, -0.0001089400000000 ] - [ -0.0000048600000000, 0.0000053000000000, -0.0001065000000000 ] - [ 0.0000178400000000, -0.0000077600000000, -0.0002716000000000 ] - [ 0.0000181900000000, -0.0000078000000000, -0.0002717300000000 ] - [ 0.0000188500000000, -0.0000079100000000, -0.0002719700000000 ] - [ 0.0000187700000000, -0.0000086500000000, -0.0002717000000000 ] - [ -0.0000148700000000, 0.0000059500000000, -0.0000310300000000 ] - [ 0.0000067100000000, 0.0000057300000000, -0.0000310900000000 ] - [ -0.0000069000000000, -0.0000027700000000, -0.0000162400000000 ] - [ -0.0000072700000000, 0.0000131700000000, -0.0000440200000000 ] - [ -0.0000049700000000, 0.0000050200000000, 0.0000021300000000 ] - [ -0.0000054900000000, 0.0000052400000000, -0.0000003400000000 ] - [ -0.0000079800000000, 0.0000052700000000, 0.0000010400000000 ] - [ -0.0000051000000000, 0.0000051300000000, 0.0000012800000000 ] - [ -0.0000048400000000, 0.0000057300000000, -0.0001075900000000 ] - [ -0.0000062000000000, 0.0000062000000000, -0.0001077200000000 ] - [ -0.0000059100000000, 0.0000059200000000, -0.0001074500000000 ] - [ -0.0000051300000000, 0.0000051000000000, -0.0001070500000000 ] - [ 0.0000030100000000, -0.0000286600000000, -0.0003249400000000 ] - [ 0.0000033500000000, 0.0000119300000000, -0.0002172400000000 ] - [ -0.0000091200000000, -0.0000074800000000, -0.0002714100000000 ] - [ 0.0000384200000000, -0.0000071700000000, -0.0002718900000000 ] - [ -0.0000061400000000, 0.0000050900000000, -0.0000312400000000 ] - [ -0.0000065400000000, 0.0000051800000000, -0.0000337300000000 ] - [ -0.0000054600000000, 0.0000061000000000, -0.0000324800000000 ] - [ -0.0000061700000000, 0.0000058200000000, -0.0000323400000000 ] - [ -0.0000034200000000, 0.0000052000000000, 0.0000023400000000 ] - [ -0.0000073800000000, 0.0000055200000000, 0.0000019000000000 ] - [ -0.0000057000000000, 0.0000058300000000, -0.0000086100000000 ] - [ -0.0000052100000000, 0.0000035900000000, 0.0000133700000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0001485600000000, -0.0000857700000000, 0.0000797100000000 ] - [ 0.0001485600000000, -0.0000857700000000, 0.0000797100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002743500000000 ] - [ 0.0000000000000000, 0.0001715400000000, 0.0000797100000000 ] - [ 0.0000000000000000, 0.0014864500000000, 0.0005474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001812400000000 ] - [ 0.0012873000000000, -0.0007432200000000, 0.0005474200000000 ] - [ -0.0012873000000000, -0.0007432200000000, 0.0005474200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005169500000000 ] - [ 0.0000000000000000, 0.0001599000000000, 0.0003780400000000 ] - [ -0.0001384800000000, -0.0000799500000000, 0.0003780400000000 ] - [ 0.0001384800000000, -0.0000799500000000, 0.0003780400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0384086300000000 ] - [ 0.0000000000000000, 0.0007753300000000, -0.0009370500000000 ] - [ -0.0006714600000000, -0.0003876700000000, -0.0009370500000000 ] - [ 0.0006714600000000, -0.0003876700000000, -0.0009370500000000 ] - [ 0.0000000000000000, 0.0000048200000000, -0.0000890600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000905000000000 ] - [ 0.0000041700000000, -0.0000024100000000, -0.0000890600000000 ] - [ -0.0000041700000000, -0.0000024100000000, -0.0000890600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003361800000000 ] - [ 0.0000000000000000, -0.0000001100000000, 0.0003722500000000 ] - [ 0.0000001000000000, 0.0000000600000000, 0.0003722500000000 ] - [ -0.0000001000000000, 0.0000000600000000, 0.0003722500000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0003814900000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0003814900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003818300000000 ] - [ 0.0000000000000000, -0.0000000900000000, 0.0003814900000000 ] - [ -0.0000026100000000, -0.0000015100000000, 0.0001900200000000 ] - [ 0.0000026100000000, -0.0000015100000000, 0.0001900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001876800000000 ] - [ 0.0000000000000000, 0.0000030200000000, 0.0001900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001131700000000 ] - [ 0.0000000000000000, 0.0000000200000000, -0.0000907800000000 ] - [ -0.0000000100000000, -0.0000000100000000, -0.0000907800000000 ] - [ 0.0000000100000000, -0.0000000100000000, -0.0000907800000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0003694500000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0003694500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003817300000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0003694500000000 ] - [ 0.0000000000000000, 0.0000214000000000, 0.0004050600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004026700000000 ] - [ 0.0000185300000000, -0.0000107000000000, 0.0004050600000000 ] - [ -0.0000185300000000, -0.0000107000000000, 0.0004050600000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0001883700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001863000000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0001883700000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0001883700000000 ] - [ -0.0078019500000000, -0.0045044600000000, 0.0034007300000000 ] - [ 0.0078019500000000, -0.0045044600000000, 0.0034007300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003596100000000 ] - [ 0.0000000000000000, 0.0090089200000000, 0.0034007300000000 ] - [ 0.0000000000000000, -0.0002145100000000, -0.0004565100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001392700000000 ] - [ -0.0001857700000000, 0.0001072500000000, -0.0004565100000000 ] - [ 0.0001857700000000, 0.0001072500000000, -0.0004565100000000 ] - [ 0.0000000000000000, 0.0000731100000000, -0.0001990400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001363000000000 ] - [ 0.0000633100000000, -0.0000365500000000, -0.0001990400000000 ] - [ -0.0000633100000000, -0.0000365500000000, -0.0001990400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0289147200000000 ] - [ 0.0000000000000000, 0.0001564600000000, 0.0000260700000000 ] - [ -0.0001355000000000, -0.0000782300000000, 0.0000260700000000 ] - [ 0.0001355000000000, -0.0000782300000000, 0.0000260700000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0002111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002310900000000 ] - [ -0.0000001600000000, 0.0000000900000000, -0.0002111000000000 ] - [ 0.0000001600000000, 0.0000000900000000, -0.0002111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003738800000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0003735700000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0003735700000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0003735700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000707200000000 ] - [ 0.0000000000000000, -0.0000335400000000, -0.0001499800000000 ] - [ 0.0000290500000000, 0.0000167700000000, -0.0001499800000000 ] - [ -0.0000290500000000, 0.0000167700000000, -0.0001499800000000 ] - [ 0.0000009000000000, 0.0000005200000000, -0.0001021200000000 ] - [ -0.0000009000000000, 0.0000005200000000, -0.0001021200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001013000000000 ] - [ 0.0000000000000000, -0.0000010400000000, -0.0001021200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002156900000000 ] - [ 0.0000000000000000, 0.0000001300000000, -0.0002150300000000 ] - [ -0.0000001200000000, -0.0000000700000000, -0.0002150300000000 ] - [ 0.0000001200000000, -0.0000000700000000, -0.0002150300000000 ] - [ -0.0000091300000000, -0.0000052700000000, -0.0003686800000000 ] - [ 0.0000091300000000, -0.0000052700000000, -0.0003686800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004334500000000 ] - [ 0.0000000000000000, 0.0000105400000000, -0.0003686800000000 ] - [ 0.0000005400000000, 0.0000003100000000, -0.0001405800000000 ] - [ -0.0000005400000000, 0.0000003100000000, -0.0001405800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001416700000000 ] - [ 0.0000000000000000, -0.0000006200000000, -0.0001405800000000 ] - [ 0.0000000000000000, -0.0000008400000000, -0.0001021400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001004300000000 ] - [ -0.0000007300000000, 0.0000004200000000, -0.0001021400000000 ] - [ 0.0000007300000000, 0.0000004200000000, -0.0001021400000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001493900000000, 0.0000862500000000, -0.0004781200000000 ] - [ -0.0001493900000000, 0.0000862500000000, -0.0004781200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001207200000000 ] - [ 0.0000000000000000, -0.0001725000000000, -0.0004781200000000 ] - [ 0.0000000000000000, -0.0014932200000000, -0.0000152500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003494000000000 ] - [ -0.0012931600000000, 0.0007466100000000, -0.0000152500000000 ] - [ 0.0012931600000000, 0.0007466100000000, -0.0000152500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000309500000000 ] - [ 0.0000000000000000, -0.0001617500000000, 0.0001679600000000 ] - [ 0.0001400800000000, 0.0000808700000000, 0.0001679600000000 ] - [ -0.0001400800000000, 0.0000808700000000, 0.0001679600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0366898400000000 ] - [ 0.0000000000000000, -0.0007850100000000, 0.0011099600000000 ] - [ 0.0006798400000000, 0.0003925100000000, 0.0011099600000000 ] - [ -0.0006798400000000, 0.0003925100000000, 0.0011099600000000 ] - [ 0.0000000000000000, -0.0000049000000000, -0.0003077900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003061800000000 ] - [ -0.0000042400000000, 0.0000024500000000, -0.0003077900000000 ] - [ 0.0000042400000000, 0.0000024500000000, -0.0003077900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001943500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001551100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001551100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001551100000000 ] - [ 0.0000000700000000, 0.0000000400000000, 0.0001677000000000 ] - [ -0.0000000700000000, 0.0000000400000000, 0.0001677000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001672000000000 ] - [ 0.0000000000000000, -0.0000000800000000, 0.0001677000000000 ] - [ 0.0000023500000000, 0.0000013500000000, -0.0000290000000000 ] - [ -0.0000023500000000, 0.0000013500000000, -0.0000290000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000265500000000 ] - [ 0.0000000000000000, -0.0000027100000000, -0.0000290000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002597700000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0003051600000000 ] - [ 0.0000001000000000, 0.0000000600000000, -0.0003051600000000 ] - [ -0.0000001000000000, 0.0000000600000000, -0.0003051600000000 ] - [ -0.0000002000000000, -0.0000001100000000, 0.0001581200000000 ] - [ 0.0000002000000000, -0.0000001100000000, 0.0001581200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001459300000000 ] - [ 0.0000000000000000, 0.0000002300000000, 0.0001581200000000 ] - [ 0.0000000000000000, -0.0000214100000000, 0.0001408400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001431300000000 ] - [ -0.0000185400000000, 0.0000107000000000, 0.0001408400000000 ] - [ 0.0000185400000000, 0.0000107000000000, 0.0001408400000000 ] - [ 0.0000000000000000, 0.0000006700000000, -0.0000306600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000287800000000 ] - [ 0.0000005800000000, -0.0000003400000000, -0.0000306600000000 ] - [ -0.0000005800000000, -0.0000003400000000, -0.0000306600000000 ] - [ 0.0079089200000000, 0.0045662200000000, -0.0036135100000000 ] - [ -0.0079089200000000, 0.0045662200000000, -0.0036135100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005881400000000 ] - [ 0.0000000000000000, -0.0091324400000000, -0.0036135100000000 ] - [ 0.0000000000000000, 0.0002177000000000, -0.0000873100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004099300000000 ] - [ 0.0001885300000000, -0.0001088500000000, -0.0000873100000000 ] - [ -0.0001885300000000, -0.0001088500000000, -0.0000873100000000 ] - [ 0.0000000000000000, -0.0000706300000000, 0.0001294200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002047300000000 ] - [ -0.0000611700000000, 0.0000353200000000, 0.0001294200000000 ] - [ 0.0000611700000000, 0.0000353200000000, 0.0001294200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0271428200000000 ] - [ 0.0000000000000000, -0.0001565500000000, -0.0000328700000000 ] - [ 0.0001355800000000, 0.0000782800000000, -0.0000328700000000 ] - [ -0.0001355800000000, 0.0000782800000000, -0.0000328700000000 ] - [ 0.0000000000000000, -0.0000004600000000, -0.0000116200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000105700000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0000116200000000 ] - [ 0.0000004000000000, 0.0000002300000000, -0.0000116200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001743100000000 ] - [ 0.0000000000000000, 0.0000004900000000, -0.0001745400000000 ] - [ -0.0000004200000000, -0.0000002400000000, -0.0001745400000000 ] - [ 0.0000004200000000, -0.0000002400000000, -0.0001745400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000071300000000 ] - [ 0.0000000000000000, 0.0000323000000000, 0.0000862900000000 ] - [ -0.0000279700000000, -0.0000161500000000, 0.0000862900000000 ] - [ 0.0000279700000000, -0.0000161500000000, 0.0000862900000000 ] - [ -0.0000018100000000, -0.0000010400000000, 0.0001005900000000 ] - [ 0.0000018100000000, -0.0000010400000000, 0.0001005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001001000000000 ] - [ 0.0000000000000000, 0.0000020900000000, 0.0001005900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000027400000000 ] - [ 0.0000000000000000, -0.0000006500000000, -0.0000059400000000 ] - [ 0.0000005600000000, 0.0000003200000000, -0.0000059400000000 ] - [ -0.0000005600000000, 0.0000003200000000, -0.0000059400000000 ] - [ 0.0000086700000000, 0.0000050100000000, -0.0001808100000000 ] - [ -0.0000086700000000, 0.0000050100000000, -0.0001808100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001157600000000 ] - [ 0.0000000000000000, -0.0000100100000000, -0.0001808100000000 ] - [ 0.0000009200000000, 0.0000005300000000, 0.0000725000000000 ] - [ -0.0000009200000000, 0.0000005300000000, 0.0000725000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000748900000000 ] - [ 0.0000000000000000, -0.0000010700000000, 0.0000725000000000 ] - [ 0.0000000000000000, 0.0000005400000000, 0.0001051000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001038600000000 ] - [ 0.0000004700000000, -0.0000002700000000, 0.0001051000000000 ] - [ -0.0000004700000000, -0.0000002700000000, 0.0001051000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001316200000000, -0.0000154300000000, -0.0001556400000000 ] - [ -0.0004708400000000, -0.0000002400000000, -0.0001997200000000 ] - [ -0.0000218700000000, 0.0002575000000000, -0.0003383700000000 ] - [ -0.0000188700000000, -0.0002631100000000, -0.0000631900000000 ] - [ -0.0000240600000000, -0.0000517000000000, 0.0003242900000000 ] - [ -0.0000252600000000, 0.0000492400000000, 0.0002054900000000 ] - [ -0.0001121300000000, -0.0000038900000000, 0.0002650200000000 ] - [ -0.0003683700000000, -0.0000048200000000, 0.0002654700000000 ] - [ -0.0000079800000000, -0.0000008100000000, 0.0002740700000000 ] - [ -0.0000078000000000, -0.0000016800000000, 0.0002730100000000 ] - [ 0.0000209800000000, -0.0000013600000000, 0.0002732300000000 ] - [ -0.0000087400000000, -0.0000012300000000, 0.0002734000000000 ] - [ 0.0174985800000000, 0.0101967900000000, -0.0075550100000000 ] - [ 0.0183831500000000, -0.0108383000000000, 0.0081619200000000 ] - [ -0.0005394100000000, -0.0000018500000000, 0.0000777600000000 ] - [ -0.0002725500000000, -0.0000473100000000, 0.0000773500000000 ] - [ 0.0000037700000000, -0.0000059400000000, -0.0001991900000000 ] - [ 0.0000035500000000, -0.0000004200000000, -0.0001970600000000 ] - [ -0.0000010400000000, -0.0000028900000000, -0.0001984100000000 ] - [ 0.0000071700000000, -0.0000029100000000, -0.0001985100000000 ] - [ 0.0000040600000000, -0.0000025700000000, 0.0002640100000000 ] - [ 0.0000040700000000, -0.0000028900000000, 0.0002646800000000 ] - [ 0.0000040700000000, -0.0000027400000000, 0.0002643900000000 ] - [ 0.0000038000000000, -0.0000026800000000, 0.0002643300000000 ] - [ 0.0000007200000000, -0.0000012000000000, 0.0002753400000000 ] - [ 0.0000011500000000, -0.0000011600000000, 0.0002753800000000 ] - [ 0.0000011300000000, -0.0000012500000000, 0.0002753500000000 ] - [ 0.0000011000000000, -0.0000011300000000, 0.0002751900000000 ] - [ 0.0000033100000000, -0.0000018500000000, 0.0000801700000000 ] - [ 0.0000041000000000, -0.0000019000000000, 0.0000805200000000 ] - [ 0.0000036400000000, -0.0000021400000000, 0.0000803500000000 ] - [ 0.0000037100000000, -0.0000016900000000, 0.0000803100000000 ] - [ 0.0000033200000000, -0.0000027300000000, -0.0001995200000000 ] - [ 0.0000032200000000, -0.0000030200000000, -0.0001969200000000 ] - [ 0.0000032100000000, -0.0000030900000000, -0.0001978400000000 ] - [ 0.0000029900000000, -0.0000032200000000, -0.0001981700000000 ] - [ -0.0000041600000000, -0.0000026600000000, 0.0002645100000000 ] - [ 0.0000246400000000, -0.0000026700000000, 0.0002645200000000 ] - [ 0.0000017800000000, -0.0000157400000000, 0.0002258600000000 ] - [ 0.0000016900000000, 0.0000107000000000, 0.0003031700000000 ] - [ 0.0001332000000000, -0.0000998300000000, -0.0000056000000000 ] - [ 0.0001336900000000, 0.0000976200000000, 0.0005544200000000 ] - [ -0.0000376600000000, -0.0000011600000000, 0.0002739000000000 ] - [ 0.0000290600000000, -0.0000011400000000, 0.0002726000000000 ] - [ 0.0000037900000000, -0.0000004800000000, 0.0000777900000000 ] - [ 0.0000037700000000, -0.0000035000000000, 0.0000795700000000 ] - [ 0.0000064300000000, -0.0000020900000000, 0.0000786500000000 ] - [ 0.0000013500000000, -0.0000019900000000, 0.0000788900000000 ] - [ -0.0630772300000000, 0.0007083200000000, -0.0006115300000000 ] - [ 0.0141174700000000, 0.0000196000000000, -0.0001176100000000 ] - [ 0.0036453000000000, -0.0060501700000000, 0.0003478700000000 ] - [ 0.0036417300000000, 0.0060430700000000, -0.0005702600000000 ] - [ 0.0000211300000000, 0.0000141900000000, -0.0002303600000000 ] - [ 0.0000212000000000, -0.0000329200000000, -0.0003186600000000 ] - [ 0.0000619800000000, -0.0000063800000000, -0.0002746000000000 ] - [ 0.0001846700000000, -0.0000066900000000, -0.0002730800000000 ] - [ 0.0018150700000000, -0.0011935500000000, 0.0027074200000000 ] - [ 0.0018159100000000, 0.0012097300000000, -0.0027792700000000 ] - [ -0.0002658200000000, 0.0000066300000000, -0.0000261900000000 ] - [ 0.0000506800000000, 0.0000046400000000, -0.0000313000000000 ] - [ 0.0018102100000000, 0.0012097800000000, -0.0026703000000000 ] - [ 0.0018134500000000, -0.0012056400000000, 0.0026971900000000 ] - [ 0.0000570700000000, 0.0000049800000000, -0.0000025000000000 ] - [ -0.0002799200000000, 0.0000009800000000, -0.0000058400000000 ] - [ -0.0000080300000000, 0.0000062600000000, -0.0001098400000000 ] - [ -0.0000074800000000, 0.0000047400000000, -0.0001122300000000 ] - [ -0.0000064300000000, 0.0000058500000000, -0.0001109000000000 ] - [ -0.0000097900000000, 0.0000061700000000, -0.0001107200000000 ] - [ 0.0000141300000000, -0.0000077800000000, -0.0002744700000000 ] - [ 0.0000137800000000, -0.0000074500000000, -0.0002738300000000 ] - [ 0.0000159600000000, -0.0000080500000000, -0.0002744200000000 ] - [ 0.0000142500000000, -0.0000082500000000, -0.0002742500000000 ] - [ -0.0000029900000000, 0.0000075700000000, -0.0000198100000000 ] - [ -0.0000031700000000, 0.0000043300000000, -0.0000466400000000 ] - [ -0.0000111500000000, 0.0000055100000000, -0.0000320300000000 ] - [ -0.0000058900000000, 0.0000053600000000, -0.0000322900000000 ] - [ -0.0000091100000000, 0.0000052800000000, -0.0000021600000000 ] - [ -0.0000088400000000, 0.0000053300000000, -0.0000024400000000 ] - [ -0.0000088800000000, 0.0000053400000000, -0.0000015300000000 ] - [ -0.0000087400000000, 0.0000052700000000, -0.0000026900000000 ] - [ -0.0000081000000000, 0.0000051700000000, -0.0001063300000000 ] - [ -0.0000078700000000, 0.0000068700000000, -0.0001148900000000 ] - [ -0.0000104200000000, 0.0000056500000000, -0.0001098600000000 ] - [ -0.0000065100000000, 0.0000058000000000, -0.0001101900000000 ] - [ 0.0000925700000000, -0.0000076400000000, -0.0002744700000000 ] - [ 0.0000864400000000, -0.0000085200000000, -0.0002745800000000 ] - [ 0.0000013200000000, -0.0000565800000000, -0.0001574900000000 ] - [ 0.0000001500000000, 0.0000424000000000, -0.0003922600000000 ] - [ -0.0000089400000000, 0.0000053400000000, -0.0000345700000000 ] - [ -0.0000084600000000, 0.0000050000000000, -0.0000345100000000 ] - [ -0.0000082000000000, 0.0000061400000000, -0.0000347100000000 ] - [ -0.0000088200000000, 0.0000061900000000, -0.0000342300000000 ] - [ -0.0000047600000000, 0.0000090100000000, -0.0000144200000000 ] - [ -0.0000047000000000, 0.0000023200000000, 0.0000119200000000 ] - [ 0.0000010500000000, 0.0000047000000000, -0.0000008900000000 ] - [ -0.0000203500000000, 0.0000047000000000, -0.0000009900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0275993000000000 ] - [ 0.0000000000000000, -0.0000297200000000, -0.0001719000000000 ] - [ 0.0000257400000000, 0.0000148600000000, -0.0001719000000000 ] - [ -0.0000257400000000, 0.0000148600000000, -0.0001719000000000 ] - [ 0.0002401500000000, -0.0001386500000000, 0.0001037200000000 ] - [ -0.0002401500000000, -0.0001386500000000, 0.0001037200000000 ] - [ 0.0000000000000000, 0.0002773000000000, 0.0001037200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004266900000000 ] - [ -0.0001230900000000, -0.0000710700000000, 0.0001655500000000 ] - [ 0.0001230900000000, -0.0000710700000000, 0.0001655500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001916700000000 ] - [ 0.0000000000000000, 0.0001421300000000, 0.0001655500000000 ] - [ -0.0074557700000000, -0.0043045900000000, 0.0035618200000000 ] - [ 0.0074557700000000, -0.0043045900000000, 0.0035618200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005575100000000 ] - [ 0.0000000000000000, 0.0086091800000000, 0.0035618200000000 ] - [ 0.0000167200000000, -0.0000096500000000, -0.0002992600000000 ] - [ -0.0000167200000000, -0.0000096500000000, -0.0002992600000000 ] - [ 0.0000000000000000, 0.0000193100000000, -0.0002992600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003069400000000 ] - [ -0.0000003700000000, -0.0000002100000000, 0.0001589400000000 ] - [ 0.0000003700000000, -0.0000002100000000, 0.0001589400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001591900000000 ] - [ 0.0000000000000000, 0.0000004300000000, 0.0001589400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001716800000000 ] - [ 0.0000000000000000, -0.0000000600000000, 0.0001731400000000 ] - [ 0.0000000500000000, 0.0000000300000000, 0.0001731400000000 ] - [ -0.0000000500000000, 0.0000000300000000, 0.0001731400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000262800000000 ] - [ 0.0000000000000000, 0.0000003200000000, -0.0000237900000000 ] - [ -0.0000002800000000, -0.0000001600000000, -0.0000237900000000 ] - [ 0.0000002800000000, -0.0000001600000000, -0.0000237900000000 ] - [ -0.0000004500000000, -0.0000002600000000, -0.0003010400000000 ] - [ 0.0000004500000000, -0.0000002600000000, -0.0003010400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002981000000000 ] - [ 0.0000000000000000, 0.0000005200000000, -0.0003010400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002201600000000 ] - [ 0.0000000000000000, 0.0000259800000000, 0.0001480400000000 ] - [ -0.0000225000000000, -0.0000129900000000, 0.0001480400000000 ] - [ 0.0000225000000000, -0.0000129900000000, 0.0001480400000000 ] - [ 0.0002713800000000, -0.0001566800000000, 0.0000595300000000 ] - [ -0.0002713800000000, -0.0001566800000000, 0.0000595300000000 ] - [ 0.0000000000000000, 0.0003133600000000, 0.0000595300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004428000000000 ] - [ -0.0000014400000000, 0.0000008300000000, -0.0000215500000000 ] - [ 0.0000014400000000, 0.0000008300000000, -0.0000215500000000 ] - [ 0.0000000000000000, -0.0000016700000000, -0.0000215500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000407700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0649382700000000 ] - [ 0.0000000000000000, -0.0005280000000000, -0.0005811300000000 ] - [ 0.0004572600000000, 0.0002640000000000, -0.0005811300000000 ] - [ -0.0004572600000000, 0.0002640000000000, -0.0005811300000000 ] - [ 0.0000139700000000, -0.0000080700000000, -0.0002866800000000 ] - [ -0.0000139700000000, -0.0000080700000000, -0.0002866800000000 ] - [ 0.0000000000000000, 0.0000161400000000, -0.0002866800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005363200000000 ] - [ 0.0026300500000000, -0.0015184600000000, 0.0044932200000000 ] - [ -0.0026300500000000, -0.0015184600000000, 0.0044932200000000 ] - [ 0.0000000000000000, 0.0030369200000000, 0.0044932200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001299400000000 ] - [ -0.0027715900000000, -0.0016001800000000, 0.0045872300000000 ] - [ 0.0027715900000000, -0.0016001800000000, 0.0045872300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000864800000000 ] - [ 0.0000000000000000, 0.0032003500000000, 0.0045872300000000 ] - [ -0.0000043700000000, 0.0000025200000000, -0.0000101100000000 ] - [ 0.0000043700000000, 0.0000025200000000, -0.0000101100000000 ] - [ 0.0000000000000000, -0.0000050400000000, -0.0000101100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000228400000000 ] - [ 0.0000002700000000, 0.0000001600000000, -0.0001635300000000 ] - [ -0.0000002700000000, 0.0000001600000000, -0.0001635300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001634800000000 ] - [ 0.0000000000000000, -0.0000003200000000, -0.0001635300000000 ] - [ 0.0000244700000000, 0.0000141300000000, 0.0000744200000000 ] - [ -0.0000244700000000, 0.0000141300000000, 0.0000744200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000369500000000 ] - [ 0.0000000000000000, -0.0000282600000000, 0.0000744200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001013400000000 ] - [ 0.0000000000000000, -0.0000005600000000, 0.0001024000000000 ] - [ 0.0000004900000000, 0.0000002800000000, 0.0001024000000000 ] - [ -0.0000004900000000, 0.0000002800000000, 0.0001024000000000 ] - [ -0.0000011800000000, -0.0000006800000000, -0.0000090900000000 ] - [ 0.0000011800000000, -0.0000006800000000, -0.0000090900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000216200000000 ] - [ 0.0000000000000000, 0.0000013600000000, -0.0000090900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004095200000000 ] - [ 0.0000000000000000, 0.0001115400000000, 0.0000150500000000 ] - [ -0.0000966000000000, -0.0000557700000000, 0.0000150500000000 ] - [ 0.0000966000000000, -0.0000557700000000, 0.0000150500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000688000000000 ] - [ 0.0000000000000000, 0.0000000800000000, 0.0000651200000000 ] - [ -0.0000000700000000, -0.0000000400000000, 0.0000651200000000 ] - [ 0.0000000700000000, -0.0000000400000000, 0.0000651200000000 ] - [ 0.0000021100000000, -0.0000012200000000, 0.0000845200000000 ] - [ -0.0000021100000000, -0.0000012200000000, 0.0000845200000000 ] - [ 0.0000000000000000, 0.0000024400000000, 0.0000845200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001579100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0298286400000000 ] - [ 0.0000000000000000, 0.0000269200000000, -0.0002155900000000 ] - [ -0.0000233100000000, -0.0000134600000000, -0.0002155900000000 ] - [ 0.0000233100000000, -0.0000134600000000, -0.0002155900000000 ] - [ -0.0002363300000000, 0.0001364400000000, 0.0004259500000000 ] - [ 0.0002363300000000, 0.0001364400000000, 0.0004259500000000 ] - [ 0.0000000000000000, -0.0002728900000000, 0.0004259500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001048300000000 ] - [ 0.0001219100000000, 0.0000703800000000, 0.0003813300000000 ] - [ -0.0001219100000000, 0.0000703800000000, 0.0003813300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003553900000000 ] - [ 0.0000000000000000, -0.0001407600000000, 0.0003813300000000 ] - [ 0.0073247200000000, 0.0042289300000000, -0.0034545000000000 ] - [ -0.0073247200000000, 0.0042289300000000, -0.0034545000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003943000000000 ] - [ 0.0000000000000000, -0.0084578500000000, -0.0034545000000000 ] - [ -0.0000166000000000, 0.0000095900000000, -0.0000976400000000 ] - [ 0.0000166000000000, 0.0000095900000000, -0.0000976400000000 ] - [ 0.0000000000000000, -0.0000191700000000, -0.0000976400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000900500000000 ] - [ 0.0000002000000000, 0.0000001100000000, 0.0003676300000000 ] - [ -0.0000002000000000, 0.0000001100000000, 0.0003676300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003674500000000 ] - [ 0.0000000000000000, -0.0000002300000000, 0.0003676300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003776400000000 ] - [ 0.0000000000000000, 0.0000000500000000, 0.0003765000000000 ] - [ -0.0000000400000000, -0.0000000300000000, 0.0003765000000000 ] - [ 0.0000000400000000, -0.0000000300000000, 0.0003765000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001839900000000 ] - [ 0.0000000000000000, -0.0000005000000000, 0.0001825400000000 ] - [ 0.0000004300000000, 0.0000002500000000, 0.0001825400000000 ] - [ -0.0000004300000000, 0.0000002500000000, 0.0001825400000000 ] - [ 0.0000005400000000, 0.0000003100000000, -0.0000948700000000 ] - [ -0.0000005400000000, 0.0000003100000000, -0.0000948700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000976900000000 ] - [ 0.0000000000000000, -0.0000006300000000, -0.0000948700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003053200000000 ] - [ 0.0000000000000000, -0.0000261300000000, 0.0003789800000000 ] - [ 0.0000226300000000, 0.0000130600000000, 0.0003789800000000 ] - [ -0.0000226300000000, 0.0000130600000000, 0.0003789800000000 ] - [ -0.0002741600000000, 0.0001582900000000, 0.0004880300000000 ] - [ 0.0002741600000000, 0.0001582900000000, 0.0004880300000000 ] - [ 0.0000000000000000, -0.0003165800000000, 0.0004880300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001057600000000 ] - [ 0.0000015800000000, -0.0000009100000000, 0.0001771500000000 ] - [ -0.0000015800000000, -0.0000009100000000, 0.0001771500000000 ] - [ 0.0000000000000000, 0.0000018200000000, 0.0001771500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001966900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0667171900000000 ] - [ 0.0000000000000000, 0.0005287100000000, 0.0003422900000000 ] - [ -0.0004578800000000, -0.0002643600000000, 0.0003422900000000 ] - [ 0.0004578800000000, -0.0002643600000000, 0.0003422900000000 ] - [ -0.0000136200000000, 0.0000078600000000, -0.0002457300000000 ] - [ 0.0000136200000000, 0.0000078600000000, -0.0002457300000000 ] - [ 0.0000000000000000, -0.0000157300000000, -0.0002457300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010603600000000 ] - [ -0.0026971300000000, 0.0015571900000000, -0.0046372400000000 ] - [ 0.0026971300000000, 0.0015571900000000, -0.0046372400000000 ] - [ 0.0000000000000000, -0.0031143800000000, -0.0046372400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000538600000000 ] - [ 0.0027321400000000, 0.0015774000000000, -0.0045289100000000 ] - [ -0.0027321400000000, 0.0015774000000000, -0.0045289100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000812000000000 ] - [ 0.0000000000000000, -0.0031548000000000, -0.0045289100000000 ] - [ 0.0000043400000000, -0.0000025100000000, -0.0002224700000000 ] - [ -0.0000043400000000, -0.0000025100000000, -0.0002224700000000 ] - [ 0.0000000000000000, 0.0000050100000000, -0.0002224700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002099700000000 ] - [ -0.0000009800000000, -0.0000005700000000, -0.0003693200000000 ] - [ 0.0000009800000000, -0.0000005700000000, -0.0003693200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003686700000000 ] - [ 0.0000000000000000, 0.0000011300000000, -0.0003693200000000 ] - [ -0.0000243700000000, -0.0000140700000000, -0.0001461000000000 ] - [ 0.0000243700000000, -0.0000140700000000, -0.0001461000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001089300000000 ] - [ 0.0000000000000000, 0.0000281400000000, -0.0001461000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001006400000000 ] - [ 0.0000000000000000, 0.0000001900000000, -0.0001017700000000 ] - [ -0.0000001700000000, -0.0000001000000000, -0.0001017700000000 ] - [ 0.0000001700000000, -0.0000001000000000, -0.0001017700000000 ] - [ 0.0000015100000000, 0.0000008700000000, -0.0002209500000000 ] - [ -0.0000015100000000, 0.0000008700000000, -0.0002209500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002089700000000 ] - [ 0.0000000000000000, -0.0000017400000000, -0.0002209500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001222100000000 ] - [ 0.0000000000000000, -0.0001123500000000, -0.0005485700000000 ] - [ 0.0000973000000000, 0.0000561700000000, -0.0005485700000000 ] - [ -0.0000973000000000, 0.0000561700000000, -0.0005485700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001441400000000 ] - [ 0.0000000000000000, 0.0000006700000000, -0.0001410600000000 ] - [ -0.0000005800000000, -0.0000003300000000, -0.0001410600000000 ] - [ 0.0000005800000000, -0.0000003300000000, -0.0001410600000000 ] - [ -0.0000017600000000, 0.0000010200000000, -0.0000821100000000 ] - [ 0.0000017600000000, 0.0000010200000000, -0.0000821100000000 ] - [ 0.0000000000000000, -0.0000020300000000, -0.0000821100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001555000000000 ]- atom: 53 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000018200000000, -0.0000077400000000, -0.0001906400000000 ] - [ 0.0000022200000000, 0.0000017700000000, -0.0002052300000000 ] - [ -0.0000061700000000, -0.0000029000000000, -0.0001979300000000 ] - [ 0.0000189300000000, -0.0000026900000000, -0.0001975900000000 ] - [ 0.0007473900000000, 0.0000032700000000, 0.0003053000000000 ] - [ -0.0004206200000000, 0.0000003000000000, 0.0002637300000000 ] - [ -0.0000417500000000, 0.0002144300000000, 0.0004590400000000 ] - [ -0.0000407400000000, -0.0002237700000000, 0.0000651400000000 ] - [ -0.0003199600000000, 0.0000479000000000, 0.0002711900000000 ] - [ -0.0004672200000000, -0.0000011500000000, 0.0002712000000000 ] - [ 0.0170366600000000, -0.0099647900000000, -0.0072822600000000 ] - [ 0.0179049700000000, 0.0105836300000000, 0.0082713000000000 ] - [ -0.0000360200000000, -0.0000018700000000, 0.0000804500000000 ] - [ -0.0000025800000000, -0.0000018800000000, 0.0000810700000000 ] - [ 0.0000503700000000, -0.0000518300000000, -0.0001050500000000 ] - [ 0.0000513900000000, 0.0000486000000000, 0.0002692600000000 ] - [ -0.0000599600000000, -0.0000048000000000, -0.0001988000000000 ] - [ -0.0000494300000000, -0.0000036200000000, -0.0001979900000000 ] - [ 0.0000856000000000, 0.0000763100000000, -0.0002450800000000 ] - [ 0.0000874000000000, -0.0000806100000000, -0.0001506300000000 ] - [ -0.0000014700000000, -0.0000028900000000, 0.0002637100000000 ] - [ 0.0000074100000000, -0.0000029400000000, 0.0002635400000000 ] - [ 0.0000040300000000, -0.0000057300000000, 0.0002631600000000 ] - [ 0.0000039100000000, 0.0000005800000000, 0.0002643800000000 ] - [ 0.0000007400000000, -0.0000017100000000, 0.0002754600000000 ] - [ 0.0000010600000000, -0.0000004600000000, 0.0002747200000000 ] - [ -0.0000001500000000, -0.0000014800000000, 0.0002752400000000 ] - [ 0.0000022300000000, -0.0000012100000000, 0.0002749500000000 ] - [ -0.0000099800000000, 0.0000187400000000, 0.0000915800000000 ] - [ -0.0000098100000000, -0.0000228300000000, 0.0000706500000000 ] - [ 0.0000261700000000, -0.0000017500000000, 0.0000810800000000 ] - [ -0.0000249600000000, -0.0000016000000000, 0.0000811000000000 ] - [ 0.0000031100000000, -0.0000028300000000, -0.0001973500000000 ] - [ 0.0000031500000000, -0.0000029900000000, -0.0001971100000000 ] - [ 0.0000033800000000, -0.0000031100000000, -0.0001977500000000 ] - [ 0.0000031100000000, -0.0000030800000000, -0.0001968700000000 ] - [ 0.0000037500000000, -0.0000023600000000, 0.0002647000000000 ] - [ 0.0000035500000000, -0.0000025900000000, 0.0002630700000000 ] - [ 0.0000037700000000, -0.0000026800000000, 0.0002639300000000 ] - [ 0.0000037500000000, -0.0000028000000000, 0.0002639100000000 ] - [ 0.0000018500000000, -0.0000013900000000, 0.0002739100000000 ] - [ 0.0000011500000000, -0.0000013000000000, 0.0002737100000000 ] - [ 0.0000021800000000, -0.0000005800000000, 0.0002790300000000 ] - [ 0.0000022900000000, -0.0000018200000000, 0.0002684300000000 ] - [ 0.0000037100000000, -0.0000018700000000, 0.0000795400000000 ] - [ 0.0000039200000000, -0.0000019900000000, 0.0000796000000000 ] - [ 0.0000039900000000, -0.0000020300000000, 0.0000794700000000 ] - [ 0.0000038100000000, -0.0000020400000000, 0.0000795600000000 ] - [ -0.0000021000000000, 0.0000297000000000, -0.0000940100000000 ] - [ -0.0000019600000000, -0.0000175700000000, -0.0001216500000000 ] - [ 0.0000389200000000, 0.0000057000000000, -0.0001083000000000 ] - [ 0.0001612800000000, 0.0000065100000000, -0.0001089200000000 ] - [ -0.0612639400000000, -0.0007137700000000, -0.0007789700000000 ] - [ 0.0140028300000000, -0.0000223900000000, -0.0002875100000000 ] - [ 0.0036406800000000, -0.0059796600000000, -0.0007534600000000 ] - [ 0.0036446700000000, 0.0059822800000000, 0.0001934500000000 ] - [ -0.0000049200000000, 0.0000057200000000, -0.0000303400000000 ] - [ -0.0000113500000000, 0.0000063300000000, -0.0000293800000000 ] - [ 0.0000010200000000, 0.0000125000000000, -0.0000543600000000 ] - [ 0.0000019700000000, -0.0000022900000000, -0.0000071800000000 ] - [ -0.0004661600000000, 0.0000124000000000, 0.0000126100000000 ] - [ 0.0000723600000000, 0.0000055700000000, -0.0000001300000000 ] - [ 0.0014684800000000, -0.0011107300000000, 0.0022542800000000 ] - [ 0.0014751400000000, 0.0011270900000000, -0.0022653000000000 ] - [ 0.0000690600000000, 0.0000060300000000, -0.0001085400000000 ] - [ 0.0000646900000000, 0.0000052000000000, -0.0001077000000000 ] - [ -0.0000214900000000, -0.0000439000000000, -0.0002044100000000 ] - [ -0.0000224100000000, 0.0000561500000000, -0.0000088700000000 ] - [ 0.0000160100000000, -0.0000067300000000, -0.0002807500000000 ] - [ 0.0000135800000000, -0.0000070400000000, -0.0002807500000000 ] - [ 0.0000153300000000, -0.0000083900000000, -0.0002774200000000 ] - [ 0.0000147800000000, -0.0000094800000000, -0.0002852000000000 ] - [ -0.0004486400000000, 0.0000086700000000, -0.0000351600000000 ] - [ 0.0000668800000000, 0.0000059200000000, -0.0000328300000000 ] - [ 0.0014750400000000, -0.0011019100000000, -0.0026921800000000 ] - [ 0.0014777900000000, 0.0011209700000000, 0.0026558100000000 ] - [ -0.0000021300000000, -0.0000033200000000, -0.0000141600000000 ] - [ -0.0000023000000000, 0.0000143900000000, 0.0000110300000000 ] - [ -0.0000175600000000, 0.0000051600000000, -0.0000008400000000 ] - [ -0.0000025700000000, 0.0000050600000000, -0.0000007700000000 ] - [ -0.0000095800000000, 0.0000054500000000, -0.0001069600000000 ] - [ -0.0000065100000000, 0.0000057000000000, -0.0001071900000000 ] - [ -0.0000094300000000, 0.0000059700000000, -0.0001063600000000 ] - [ -0.0000090100000000, 0.0000064200000000, -0.0001062000000000 ] - [ 0.0000142500000000, -0.0000074200000000, -0.0002818400000000 ] - [ 0.0000154700000000, -0.0000098200000000, -0.0002792700000000 ] - [ 0.0000169400000000, -0.0000072500000000, -0.0002809400000000 ] - [ 0.0000122700000000, -0.0000065300000000, -0.0002818800000000 ] - [ -0.0000082700000000, 0.0000054200000000, -0.0000329700000000 ] - [ -0.0000086600000000, 0.0000042200000000, -0.0000337300000000 ] - [ -0.0000074400000000, 0.0000066700000000, -0.0000327900000000 ] - [ -0.0000098700000000, 0.0000064300000000, -0.0000325000000000 ] - [ -0.0000095600000000, 0.0000058800000000, -0.0000003800000000 ] - [ -0.0000081900000000, 0.0000067100000000, -0.0000003200000000 ] - [ -0.0000093800000000, 0.0000037900000000, 0.0000005200000000 ] - [ -0.0000079700000000, 0.0000043600000000, -0.0000010500000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000130700000000, 0.0000075400000000, -0.0002599900000000 ] - [ 0.0000130700000000, 0.0000075400000000, -0.0002599900000000 ] - [ 0.0000000000000000, -0.0000150900000000, -0.0002599900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004332600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0264064700000000 ] - [ 0.0000000000000000, 0.0000346200000000, 0.0003387300000000 ] - [ -0.0000299800000000, -0.0000173100000000, 0.0003387300000000 ] - [ 0.0000299800000000, -0.0000173100000000, 0.0003387300000000 ] - [ 0.0000000000000000, -0.0084998000000000, 0.0036539100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007849500000000 ] - [ -0.0073610400000000, 0.0042499000000000, 0.0036539100000000 ] - [ 0.0073610400000000, 0.0042499000000000, 0.0036539100000000 ] - [ 0.0000000000000000, 0.0002532500000000, -0.0001126600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002069500000000 ] - [ 0.0002193200000000, -0.0001266200000000, -0.0001126600000000 ] - [ -0.0002193200000000, -0.0001266200000000, -0.0001126600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002571200000000 ] - [ 0.0000000000000000, 0.0004442800000000, -0.0001177500000000 ] - [ -0.0003847500000000, -0.0002221400000000, -0.0001177500000000 ] - [ 0.0003847500000000, -0.0002221400000000, -0.0001177500000000 ] - [ 0.0000000000000000, 0.0000021000000000, 0.0001557900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001514000000000 ] - [ 0.0000018100000000, -0.0000010500000000, 0.0001557900000000 ] - [ -0.0000018100000000, -0.0000010500000000, 0.0001557900000000 ] - [ -0.0000008600000000, 0.0000005000000000, 0.0001687100000000 ] - [ 0.0000008600000000, 0.0000005000000000, 0.0001687100000000 ] - [ 0.0000000000000000, -0.0000010000000000, 0.0001687100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001684000000000 ] - [ 0.0000553200000000, -0.0000319400000000, -0.0000239900000000 ] - [ -0.0000553200000000, -0.0000319400000000, -0.0000239900000000 ] - [ 0.0000000000000000, 0.0000638800000000, -0.0000239900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000876100000000 ] - [ 0.0000000000000000, -0.0000004900000000, -0.0003039500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003035600000000 ] - [ -0.0000004200000000, 0.0000002400000000, -0.0003039500000000 ] - [ 0.0000004200000000, 0.0000002400000000, -0.0003039500000000 ] - [ 0.0000009700000000, -0.0000005600000000, 0.0001560000000000 ] - [ -0.0000009700000000, -0.0000005600000000, 0.0001560000000000 ] - [ 0.0000000000000000, 0.0000011200000000, 0.0001560000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001556400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001840600000000 ] - [ 0.0000000000000000, 0.0000064000000000, 0.0001603200000000 ] - [ -0.0000055400000000, -0.0000032000000000, 0.0001603200000000 ] - [ 0.0000055400000000, -0.0000032000000000, 0.0001603200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000293800000000 ] - [ 0.0000000000000000, 0.0000001500000000, -0.0000291100000000 ] - [ -0.0000001300000000, -0.0000000800000000, -0.0000291100000000 ] - [ 0.0000001300000000, -0.0000000800000000, -0.0000291100000000 ] - [ 0.0000438800000000, -0.0000253300000000, -0.0001336400000000 ] - [ -0.0000438800000000, -0.0000253300000000, -0.0001336400000000 ] - [ 0.0000000000000000, 0.0000506600000000, -0.0001336400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006831100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0637907900000000 ] - [ 0.0000000000000000, 0.0005434400000000, -0.0008036100000000 ] - [ -0.0004706300000000, -0.0002717200000000, -0.0008036100000000 ] - [ 0.0004706300000000, -0.0002717200000000, -0.0008036100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000255900000000 ] - [ 0.0000000000000000, 0.0000119300000000, 0.0000904100000000 ] - [ -0.0000103300000000, -0.0000059600000000, 0.0000904100000000 ] - [ 0.0000103300000000, -0.0000059600000000, 0.0000904100000000 ] - [ 0.0000000000000000, 0.0030830500000000, 0.0045289400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000184700000000 ] - [ 0.0026700000000000, -0.0015415300000000, 0.0045289400000000 ] - [ -0.0026700000000000, -0.0015415300000000, 0.0045289400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002595300000000 ] - [ 0.0000000000000000, -0.0001361600000000, 0.0001695900000000 ] - [ 0.0001179200000000, 0.0000680800000000, 0.0001695900000000 ] - [ -0.0001179200000000, 0.0000680800000000, 0.0001695900000000 ] - [ 0.0000000000000000, -0.0000014100000000, -0.0001557000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001666400000000 ] - [ -0.0000012200000000, 0.0000007000000000, -0.0001557000000000 ] - [ 0.0000012200000000, 0.0000007000000000, -0.0001557000000000 ] - [ 0.0000000000000000, -0.0026268600000000, 0.0045773000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000720100000000 ] - [ -0.0022749200000000, 0.0013134300000000, 0.0045773000000000 ] - [ 0.0022749200000000, 0.0013134300000000, 0.0045773000000000 ] - [ -0.0000201000000000, 0.0000116100000000, 0.0001148100000000 ] - [ 0.0000201000000000, 0.0000116100000000, 0.0001148100000000 ] - [ 0.0000000000000000, -0.0000232100000000, 0.0001148100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000868200000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0000093600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000090700000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0000093600000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0000093600000000 ] - [ 0.0000042500000000, -0.0000024500000000, -0.0001554400000000 ] - [ -0.0000042500000000, -0.0000024500000000, -0.0001554400000000 ] - [ 0.0000000000000000, 0.0000049100000000, -0.0001554400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001657800000000 ] - [ 0.0000005800000000, -0.0000003400000000, 0.0000707200000000 ] - [ -0.0000005800000000, -0.0000003400000000, 0.0000707200000000 ] - [ 0.0000000000000000, 0.0000006700000000, 0.0000707200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000711900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001097500000000 ] - [ 0.0000000000000000, 0.0000003100000000, 0.0001062400000000 ] - [ -0.0000002700000000, -0.0000001500000000, 0.0001062400000000 ] - [ 0.0000002700000000, -0.0000001500000000, 0.0001062400000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000129100000000, -0.0000074500000000, -0.0001372900000000 ] - [ -0.0000129100000000, -0.0000074500000000, -0.0001372900000000 ] - [ 0.0000000000000000, 0.0000149000000000, -0.0001372900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000351600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0276307700000000 ] - [ 0.0000000000000000, -0.0000366600000000, 0.0001969200000000 ] - [ 0.0000317500000000, 0.0000183300000000, 0.0001969200000000 ] - [ -0.0000317500000000, 0.0000183300000000, 0.0001969200000000 ] - [ 0.0000000000000000, 0.0083417200000000, -0.0031552300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002306600000000 ] - [ 0.0072241400000000, -0.0041708600000000, -0.0031552300000000 ] - [ -0.0072241400000000, -0.0041708600000000, -0.0031552300000000 ] - [ 0.0000000000000000, -0.0002557400000000, 0.0002776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000428500000000 ] - [ -0.0002214800000000, 0.0001278700000000, 0.0002776500000000 ] - [ 0.0002214800000000, 0.0001278700000000, 0.0002776500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001320200000000 ] - [ 0.0000000000000000, -0.0004383100000000, -0.0002757700000000 ] - [ 0.0003795800000000, 0.0002191500000000, -0.0002757700000000 ] - [ -0.0003795800000000, 0.0002191500000000, -0.0002757700000000 ] - [ 0.0000000000000000, -0.0000018600000000, 0.0003715700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003770700000000 ] - [ -0.0000016100000000, 0.0000009300000000, 0.0003715700000000 ] - [ 0.0000016100000000, 0.0000009300000000, 0.0003715700000000 ] - [ -0.0000004200000000, 0.0000002400000000, 0.0003786000000000 ] - [ 0.0000004200000000, 0.0000002400000000, 0.0003786000000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0003786000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003767300000000 ] - [ -0.0000550900000000, 0.0000318000000000, 0.0001867300000000 ] - [ 0.0000550900000000, 0.0000318000000000, 0.0001867300000000 ] - [ 0.0000000000000000, -0.0000636100000000, 0.0001867300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002495600000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000935100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000957800000000 ] - [ 0.0000000300000000, -0.0000000200000000, -0.0000935100000000 ] - [ -0.0000000300000000, -0.0000000200000000, -0.0000935100000000 ] - [ -0.0000007300000000, 0.0000004200000000, 0.0003709700000000 ] - [ 0.0000007300000000, 0.0000004200000000, 0.0003709700000000 ] - [ 0.0000000000000000, -0.0000008400000000, 0.0003709700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003711700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003587700000000 ] - [ 0.0000000000000000, -0.0000068000000000, 0.0003853000000000 ] - [ 0.0000058900000000, 0.0000034000000000, 0.0003853000000000 ] - [ -0.0000058900000000, 0.0000034000000000, 0.0003853000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001882700000000 ] - [ 0.0000000000000000, 0.0000004200000000, 0.0001894900000000 ] - [ -0.0000003600000000, -0.0000002100000000, 0.0001894900000000 ] - [ 0.0000003600000000, -0.0000002100000000, 0.0001894900000000 ] - [ -0.0000446500000000, 0.0000257800000000, -0.0000955900000000 ] - [ 0.0000446500000000, 0.0000257800000000, -0.0000955900000000 ] - [ 0.0000000000000000, -0.0000515500000000, -0.0000955900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009174200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0651537200000000 ] - [ 0.0000000000000000, -0.0005434000000000, 0.0002607800000000 ] - [ 0.0004706000000000, 0.0002717000000000, 0.0002607800000000 ] - [ -0.0004706000000000, 0.0002717000000000, 0.0002607800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000935600000000 ] - [ 0.0000000000000000, -0.0000127100000000, -0.0001589100000000 ] - [ 0.0000110100000000, 0.0000063600000000, -0.0001589100000000 ] - [ -0.0000110100000000, 0.0000063600000000, -0.0001589100000000 ] - [ 0.0000000000000000, -0.0031552700000000, -0.0046067000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000096500000000 ] - [ -0.0027325400000000, 0.0015776300000000, -0.0046067000000000 ] - [ 0.0027325400000000, 0.0015776300000000, -0.0046067000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000270700000000 ] - [ 0.0000000000000000, 0.0001347000000000, -0.0003962000000000 ] - [ -0.0001166500000000, -0.0000673500000000, -0.0003962000000000 ] - [ 0.0001166500000000, -0.0000673500000000, -0.0003962000000000 ] - [ 0.0000000000000000, 0.0000013000000000, -0.0003820300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003715200000000 ] - [ 0.0000011200000000, -0.0000006500000000, -0.0003820300000000 ] - [ -0.0000011200000000, -0.0000006500000000, -0.0003820300000000 ] - [ 0.0000000000000000, 0.0025860900000000, -0.0045832600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000012800000000 ] - [ 0.0022396200000000, -0.0012930500000000, -0.0045832600000000 ] - [ -0.0022396200000000, -0.0012930500000000, -0.0045832600000000 ] - [ 0.0000198400000000, -0.0000114600000000, -0.0001176300000000 ] - [ -0.0000198400000000, -0.0000114600000000, -0.0001176300000000 ] - [ 0.0000000000000000, 0.0000229100000000, -0.0001176300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000899000000000 ] - [ 0.0000000000000000, -0.0000003600000000, -0.0002167900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002171300000000 ] - [ -0.0000003100000000, 0.0000001800000000, -0.0002167900000000 ] - [ 0.0000003100000000, 0.0000001800000000, -0.0002167900000000 ] - [ -0.0000043500000000, 0.0000025100000000, -0.0003823300000000 ] - [ 0.0000043500000000, 0.0000025100000000, -0.0003823300000000 ] - [ 0.0000000000000000, -0.0000050300000000, -0.0003823300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003718300000000 ] - [ -0.0000003300000000, 0.0000001900000000, -0.0001437600000000 ] - [ 0.0000003300000000, 0.0000001900000000, -0.0001437600000000 ] - [ 0.0000000000000000, -0.0000003800000000, -0.0001437600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001443100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001098300000000 ] - [ 0.0000000000000000, -0.0000005700000000, -0.0001066500000000 ] - [ 0.0000005000000000, 0.0000002900000000, -0.0001066500000000 ] - [ -0.0000005000000000, 0.0000002900000000, -0.0001066500000000 ]- atom: 57 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0179160800000000, -0.0106188600000000, 0.0078443600000000 ] - [ 0.0170463800000000, 0.0099860200000000, -0.0078072800000000 ] - [ -0.0003586200000000, -0.0000480100000000, -0.0002030800000000 ] - [ -0.0005083900000000, -0.0000022200000000, -0.0002019000000000 ] - [ -0.0000087900000000, -0.0000027100000000, 0.0002715000000000 ] - [ 0.0000088600000000, -0.0000027300000000, 0.0002717300000000 ] - [ -0.0000164000000000, -0.0000174500000000, 0.0002729700000000 ] - [ -0.0000163100000000, 0.0000117700000000, 0.0002695400000000 ] - [ -0.0000000500000000, -0.0000014200000000, 0.0002732700000000 ] - [ 0.0000007400000000, -0.0000011900000000, 0.0002730000000000 ] - [ 0.0000016800000000, -0.0000023600000000, 0.0002735400000000 ] - [ 0.0000018200000000, -0.0000003600000000, 0.0002734400000000 ] - [ -0.0001168700000000, -0.0000034900000000, 0.0000796800000000 ] - [ -0.0003723900000000, -0.0000046000000000, 0.0000800500000000 ] - [ -0.0000222500000000, -0.0000546900000000, 0.0001416900000000 ] - [ -0.0000238700000000, 0.0000542900000000, 0.0000179300000000 ] - [ 0.0000040100000000, -0.0000032500000000, -0.0001985600000000 ] - [ 0.0000024600000000, -0.0000030400000000, -0.0001991400000000 ] - [ 0.0000030000000000, -0.0000026100000000, -0.0001990200000000 ] - [ 0.0000032000000000, -0.0000034800000000, -0.0002000300000000 ] - [ 0.0000043200000000, -0.0000031600000000, 0.0002695800000000 ] - [ 0.0000034600000000, -0.0000028800000000, 0.0002695700000000 ] - [ 0.0000039100000000, -0.0000021900000000, 0.0002690700000000 ] - [ 0.0000037800000000, -0.0000029000000000, 0.0002701000000000 ] - [ 0.0000007600000000, -0.0000008200000000, 0.0002734700000000 ] - [ 0.0000011100000000, -0.0000014500000000, 0.0002760800000000 ] - [ 0.0000015700000000, -0.0000015800000000, 0.0002750000000000 ] - [ 0.0000004300000000, -0.0000013600000000, 0.0002747200000000 ] - [ 0.0000038100000000, -0.0000027600000000, 0.0000812100000000 ] - [ 0.0000037400000000, -0.0000018600000000, 0.0000799800000000 ] - [ 0.0000033000000000, -0.0000014600000000, 0.0000809200000000 ] - [ 0.0000040500000000, -0.0000017100000000, 0.0000806700000000 ] - [ 0.0000008500000000, -0.0000028400000000, -0.0001987000000000 ] - [ 0.0000052700000000, -0.0000032200000000, -0.0001983100000000 ] - [ 0.0000031300000000, -0.0000040300000000, -0.0001918700000000 ] - [ 0.0000029400000000, -0.0000018200000000, -0.0002048200000000 ] - [ 0.0001170200000000, -0.0000995500000000, 0.0004469900000000 ] - [ 0.0001166100000000, 0.0000955600000000, 0.0000934200000000 ] - [ -0.0000519100000000, -0.0000039000000000, 0.0002690000000000 ] - [ 0.0000448500000000, -0.0000034200000000, 0.0002691500000000 ] - [ 0.0007504800000000, -0.0000077300000000, 0.0003155100000000 ] - [ -0.0004223900000000, -0.0000047700000000, 0.0002722500000000 ] - [ -0.0000448400000000, 0.0002187200000000, 0.0000786100000000 ] - [ -0.0000461600000000, -0.0002165100000000, 0.0004628500000000 ] - [ -0.0000063000000000, -0.0000013800000000, 0.0000795300000000 ] - [ 0.0000171400000000, -0.0000012700000000, 0.0000796300000000 ] - [ 0.0000019700000000, -0.0000113900000000, 0.0001080200000000 ] - [ 0.0000018600000000, 0.0000059500000000, 0.0000492300000000 ] - [ 0.0018170000000000, -0.0011991300000000, 0.0025571000000000 ] - [ 0.0018135300000000, 0.0012042300000000, -0.0027484900000000 ] - [ -0.0002660900000000, 0.0000026500000000, -0.0001098000000000 ] - [ 0.0000500000000000, 0.0000056800000000, -0.0001088400000000 ] - [ 0.0000170200000000, -0.0000098400000000, -0.0002842900000000 ] - [ 0.0000122200000000, -0.0000096700000000, -0.0002843200000000 ] - [ 0.0000241500000000, 0.0000009200000000, -0.0002948100000000 ] - [ 0.0000244400000000, -0.0000129900000000, -0.0002725900000000 ] - [ -0.0616420200000000, 0.0007106700000000, -0.0005303200000000 ] - [ 0.0139809900000000, 0.0000179600000000, -0.0000346000000000 ] - [ 0.0036298400000000, -0.0059773000000000, 0.0004423700000000 ] - [ 0.0036281900000000, 0.0059751800000000, -0.0005011300000000 ] - [ 0.0000525600000000, 0.0000057700000000, -0.0000031500000000 ] - [ 0.0001879600000000, 0.0000058100000000, -0.0000018200000000 ] - [ -0.0000000700000000, 0.0000347900000000, 0.0000340000000000 ] - [ 0.0000005900000000, -0.0000255800000000, -0.0000397500000000 ] - [ -0.0000106700000000, 0.0000053600000000, -0.0001081300000000 ] - [ -0.0000065100000000, 0.0000048700000000, -0.0001078800000000 ] - [ -0.0000079700000000, 0.0000052300000000, -0.0001079100000000 ] - [ -0.0000088100000000, 0.0000074200000000, -0.0001071000000000 ] - [ 0.0000153500000000, -0.0000071500000000, -0.0002828600000000 ] - [ 0.0000133700000000, -0.0000072700000000, -0.0002828700000000 ] - [ 0.0000146900000000, -0.0000081400000000, -0.0002829300000000 ] - [ 0.0000144700000000, -0.0000090300000000, -0.0002838600000000 ] - [ -0.0000077000000000, 0.0000066100000000, -0.0000316700000000 ] - [ -0.0000089800000000, 0.0000062500000000, -0.0000315700000000 ] - [ -0.0000077300000000, 0.0000051100000000, -0.0000305500000000 ] - [ -0.0000084200000000, 0.0000046900000000, -0.0000285200000000 ] - [ -0.0000094700000000, 0.0000056300000000, -0.0000026900000000 ] - [ -0.0000096900000000, 0.0000054900000000, -0.0000038900000000 ] - [ -0.0000094900000000, 0.0000051100000000, -0.0000029300000000 ] - [ -0.0000073400000000, 0.0000049500000000, -0.0000025300000000 ] - [ -0.0000076200000000, 0.0000052000000000, -0.0001070500000000 ] - [ -0.0000099000000000, 0.0000055100000000, -0.0001076000000000 ] - [ -0.0000034300000000, 0.0000037600000000, -0.0001308900000000 ] - [ -0.0000029700000000, 0.0000089000000000, -0.0000826700000000 ] - [ 0.0015017000000000, -0.0011230800000000, -0.0025421300000000 ] - [ 0.0014964900000000, 0.0010996600000000, 0.0019704200000000 ] - [ -0.0004258200000000, -0.0000141400000000, -0.0002687000000000 ] - [ 0.0000896000000000, -0.0000065000000000, -0.0002830000000000 ] - [ -0.0000077000000000, 0.0000053000000000, -0.0000268300000000 ] - [ -0.0000084300000000, 0.0000043700000000, -0.0000372000000000 ] - [ -0.0000072500000000, 0.0000066600000000, -0.0000317300000000 ] - [ -0.0000096500000000, 0.0000062500000000, -0.0000315400000000 ] - [ 0.0000567300000000, 0.0000058600000000, -0.0000020900000000 ] - [ 0.0000297400000000, 0.0000076900000000, -0.0000020800000000 ] - [ -0.0000241600000000, -0.0000272400000000, -0.0001123000000000 ] - [ -0.0000218300000000, 0.0000336400000000, 0.0001092100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0073475100000000, -0.0042420900000000, 0.0033083000000000 ] - [ -0.0073475100000000, -0.0042420900000000, 0.0033083000000000 ] - [ 0.0000000000000000, 0.0084841700000000, 0.0033083000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002683200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001735500000000 ] - [ 0.0000000000000000, -0.0001401100000000, 0.0001359800000000 ] - [ 0.0001213400000000, 0.0000700500000000, 0.0001359800000000 ] - [ -0.0001213400000000, 0.0000700500000000, 0.0001359800000000 ] - [ 0.0000000000000000, -0.0000224200000000, 0.0001723900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001623100000000 ] - [ -0.0000194200000000, 0.0000112100000000, 0.0001723900000000 ] - [ 0.0000194200000000, 0.0000112100000000, 0.0001723900000000 ] - [ 0.0000000000000000, 0.0002763200000000, -0.0000852000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002536700000000 ] - [ 0.0002393000000000, -0.0001381600000000, -0.0000852000000000 ] - [ -0.0002393000000000, -0.0001381600000000, -0.0000852000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003064200000000 ] - [ 0.0000000000000000, -0.0000013100000000, -0.0003072100000000 ] - [ 0.0000011400000000, 0.0000006600000000, -0.0003072100000000 ] - [ -0.0000011400000000, 0.0000006600000000, -0.0003072100000000 ] - [ 0.0000000000000000, 0.0000010900000000, 0.0001593500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001590100000000 ] - [ 0.0000009500000000, -0.0000005500000000, 0.0001593500000000 ] - [ -0.0000009500000000, -0.0000005500000000, 0.0001593500000000 ] - [ -0.0000003400000000, 0.0000001900000000, 0.0001711900000000 ] - [ 0.0000003400000000, 0.0000001900000000, 0.0001711900000000 ] - [ 0.0000000000000000, -0.0000003900000000, 0.0001711900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001728700000000 ] - [ 0.0000000500000000, -0.0000000300000000, -0.0000262200000000 ] - [ -0.0000000500000000, -0.0000000300000000, -0.0000262200000000 ] - [ 0.0000000000000000, 0.0000000600000000, -0.0000262200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000272500000000 ] - [ 0.0000000000000000, -0.0000026000000000, -0.0003065800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003007000000000 ] - [ -0.0000022500000000, 0.0000013000000000, -0.0003065800000000 ] - [ 0.0000022500000000, 0.0000013000000000, -0.0003065800000000 ] - [ -0.0002673100000000, 0.0001543300000000, 0.0000494200000000 ] - [ 0.0002673100000000, 0.0001543300000000, 0.0000494200000000 ] - [ 0.0000000000000000, -0.0003086600000000, 0.0000494200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004331200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0271418500000000 ] - [ 0.0000000000000000, -0.0000356200000000, 0.0003447700000000 ] - [ 0.0000308500000000, 0.0000178100000000, 0.0003447700000000 ] - [ -0.0000308500000000, 0.0000178100000000, 0.0003447700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000371300000000 ] - [ 0.0000000000000000, -0.0000166800000000, -0.0000411400000000 ] - [ 0.0000144500000000, 0.0000083400000000, -0.0000411400000000 ] - [ -0.0000144500000000, 0.0000083400000000, -0.0000411400000000 ] - [ 0.0027618800000000, -0.0015945700000000, 0.0044856300000000 ] - [ -0.0027618800000000, -0.0015945700000000, 0.0044856300000000 ] - [ 0.0000000000000000, 0.0031891500000000, 0.0044856300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002016500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002225700000000 ] - [ 0.0000000000000000, 0.0000276800000000, -0.0001570000000000 ] - [ -0.0000239700000000, -0.0000138400000000, -0.0001570000000000 ] - [ 0.0000239700000000, -0.0000138400000000, -0.0001570000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0639224400000000 ] - [ 0.0000000000000000, -0.0005411700000000, -0.0005782200000000 ] - [ 0.0004686700000000, 0.0002705800000000, -0.0005782200000000 ] - [ -0.0004686700000000, 0.0002705800000000, -0.0005782200000000 ] - [ 0.0000000000000000, -0.0000440100000000, -0.0000187500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007974200000000 ] - [ -0.0000381100000000, 0.0000220000000000, -0.0000187500000000 ] - [ 0.0000381100000000, 0.0000220000000000, -0.0000187500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000002500000000 ] - [ 0.0000000000000000, 0.0000006200000000, -0.0000013900000000 ] - [ -0.0000005400000000, -0.0000003100000000, -0.0000013900000000 ] - [ 0.0000005400000000, -0.0000003100000000, -0.0000013900000000 ] - [ 0.0000000000000000, 0.0000011100000000, -0.0001753300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001711100000000 ] - [ 0.0000009600000000, -0.0000005500000000, -0.0001753300000000 ] - [ -0.0000009600000000, -0.0000005500000000, -0.0001753300000000 ] - [ 0.0000000000000000, 0.0000086600000000, 0.0000804100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000700700000000 ] - [ 0.0000075000000000, -0.0000043300000000, 0.0000804100000000 ] - [ -0.0000075000000000, -0.0000043300000000, 0.0000804100000000 ] - [ -0.0000026800000000, 0.0000015500000000, 0.0001011600000000 ] - [ 0.0000026800000000, 0.0000015500000000, 0.0001011600000000 ] - [ 0.0000000000000000, -0.0000031000000000, 0.0001011600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001020100000000 ] - [ 0.0000000000000000, -0.0000149700000000, 0.0000055800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000343300000000 ] - [ -0.0000129700000000, 0.0000074900000000, 0.0000055800000000 ] - [ 0.0000129700000000, 0.0000074900000000, 0.0000055800000000 ] - [ -0.0026403700000000, 0.0015244200000000, 0.0042589200000000 ] - [ 0.0026403700000000, 0.0015244200000000, 0.0042589200000000 ] - [ 0.0000000000000000, -0.0030488400000000, 0.0042589200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003198600000000 ] - [ 0.0000010300000000, -0.0000006000000000, 0.0000770000000000 ] - [ -0.0000010300000000, -0.0000006000000000, 0.0000770000000000 ] - [ 0.0000000000000000, 0.0000011900000000, 0.0000770000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000685600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001532000000000 ] - [ 0.0000000000000000, -0.0001139700000000, 0.0002869100000000 ] - [ 0.0000987000000000, 0.0000569800000000, 0.0002869100000000 ] - [ -0.0000987000000000, 0.0000569800000000, 0.0002869100000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0072123500000000, 0.0041640500000000, -0.0037561400000000 ] - [ 0.0072123500000000, 0.0041640500000000, -0.0037561400000000 ] - [ 0.0000000000000000, -0.0083281100000000, -0.0037561400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006638800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003576600000000 ] - [ 0.0000000000000000, 0.0001391600000000, 0.0003961300000000 ] - [ -0.0001205200000000, -0.0000695800000000, 0.0003961300000000 ] - [ 0.0001205200000000, -0.0000695800000000, 0.0003961300000000 ] - [ 0.0000000000000000, 0.0000222300000000, 0.0003755600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003858600000000 ] - [ 0.0000192500000000, -0.0000111100000000, 0.0003755600000000 ] - [ -0.0000192500000000, -0.0000111100000000, 0.0003755600000000 ] - [ 0.0000000000000000, -0.0002724700000000, 0.0002458800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000907700000000 ] - [ -0.0002359700000000, 0.0001362300000000, 0.0002458800000000 ] - [ 0.0002359700000000, 0.0001362300000000, 0.0002458800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000945400000000 ] - [ 0.0000000000000000, 0.0000009300000000, -0.0000936700000000 ] - [ -0.0000008000000000, -0.0000004600000000, -0.0000936700000000 ] - [ 0.0000008000000000, -0.0000004600000000, -0.0000936700000000 ] - [ 0.0000000000000000, -0.0000001400000000, 0.0003712100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003711100000000 ] - [ -0.0000001200000000, 0.0000000700000000, 0.0003712100000000 ] - [ 0.0000001200000000, 0.0000000700000000, 0.0003712100000000 ] - [ 0.0000003000000000, -0.0000001700000000, 0.0003797000000000 ] - [ -0.0000003000000000, -0.0000001700000000, 0.0003797000000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0003797000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003785200000000 ] - [ 0.0000002900000000, -0.0000001700000000, 0.0001861100000000 ] - [ -0.0000002900000000, -0.0000001700000000, 0.0001861100000000 ] - [ 0.0000000000000000, 0.0000003400000000, 0.0001861100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001854900000000 ] - [ 0.0000000000000000, 0.0000022100000000, -0.0000921000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000966100000000 ] - [ 0.0000019100000000, -0.0000011000000000, -0.0000921000000000 ] - [ -0.0000019100000000, -0.0000011000000000, -0.0000921000000000 ] - [ 0.0002710600000000, -0.0001565000000000, 0.0004829300000000 ] - [ -0.0002710600000000, -0.0001565000000000, 0.0004829300000000 ] - [ 0.0000000000000000, 0.0003130000000000, 0.0004829300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000971400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0283764800000000 ] - [ 0.0000000000000000, 0.0000369100000000, 0.0002123900000000 ] - [ -0.0000319600000000, -0.0000184500000000, 0.0002123900000000 ] - [ 0.0000319600000000, -0.0000184500000000, 0.0002123900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001168000000000 ] - [ 0.0000000000000000, 0.0000159800000000, 0.0001967400000000 ] - [ -0.0000138400000000, -0.0000079900000000, 0.0001967400000000 ] - [ 0.0000138400000000, -0.0000079900000000, 0.0001967400000000 ] - [ -0.0027245700000000, 0.0015730300000000, -0.0046528100000000 ] - [ 0.0027245700000000, 0.0015730300000000, -0.0046528100000000 ] - [ 0.0000000000000000, -0.0031460600000000, -0.0046528100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000275700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003237600000000 ] - [ 0.0000000000000000, -0.0000281600000000, -0.0003883200000000 ] - [ 0.0000243800000000, 0.0000140800000000, -0.0003883200000000 ] - [ -0.0000243800000000, 0.0000140800000000, -0.0003883200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0658242800000000 ] - [ 0.0000000000000000, 0.0005391800000000, 0.0005089600000000 ] - [ -0.0004669400000000, -0.0002695900000000, 0.0005089600000000 ] - [ 0.0004669400000000, -0.0002695900000000, 0.0005089600000000 ] - [ 0.0000000000000000, 0.0000441900000000, 0.0000116600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007946400000000 ] - [ 0.0000382700000000, -0.0000221000000000, 0.0000116600000000 ] - [ -0.0000382700000000, -0.0000221000000000, 0.0000116600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002240100000000 ] - [ 0.0000000000000000, -0.0000001900000000, -0.0002209600000000 ] - [ 0.0000001700000000, 0.0000001000000000, -0.0002209600000000 ] - [ -0.0000001700000000, 0.0000001000000000, -0.0002209600000000 ] - [ 0.0000000000000000, -0.0000009700000000, -0.0003719400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003735200000000 ] - [ -0.0000008400000000, 0.0000004800000000, -0.0003719400000000 ] - [ 0.0000008400000000, 0.0000004800000000, -0.0003719400000000 ] - [ 0.0000000000000000, -0.0000066600000000, -0.0001453500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001365200000000 ] - [ -0.0000057600000000, 0.0000033300000000, -0.0001453500000000 ] - [ 0.0000057600000000, 0.0000033300000000, -0.0001453500000000 ] - [ 0.0000008000000000, -0.0000004600000000, -0.0001039800000000 ] - [ -0.0000008000000000, -0.0000004600000000, -0.0001039800000000 ] - [ 0.0000000000000000, 0.0000009300000000, -0.0001039800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001043000000000 ] - [ 0.0000000000000000, 0.0000156200000000, -0.0002268400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001888600000000 ] - [ 0.0000135300000000, -0.0000078100000000, -0.0002268400000000 ] - [ -0.0000135300000000, -0.0000078100000000, -0.0002268400000000 ] - [ 0.0027151400000000, -0.0015675900000000, -0.0048822900000000 ] - [ -0.0027151400000000, -0.0015675900000000, -0.0048822900000000 ] - [ 0.0000000000000000, 0.0031351800000000, -0.0048822900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002309300000000 ] - [ 0.0000001800000000, -0.0000001000000000, -0.0001472400000000 ] - [ -0.0000001800000000, -0.0000001000000000, -0.0001472400000000 ] - [ 0.0000000000000000, 0.0000002100000000, -0.0001472400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001387600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001534200000000 ] - [ 0.0000000000000000, 0.0001144400000000, -0.0002873400000000 ] - [ -0.0000991000000000, -0.0000572200000000, -0.0002873400000000 ] - [ 0.0000991000000000, -0.0000572200000000, -0.0002873400000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000758000000000, 0.0000436500000000, 0.0000875800000000 ] - [ 0.0000752700000000, -0.0000486600000000, -0.0004801600000000 ] - [ -0.0000290000000000, -0.0000027900000000, -0.0001977400000000 ] - [ -0.0000043900000000, -0.0000029000000000, -0.0001966300000000 ] - [ -0.0002291100000000, -0.0000483200000000, 0.0002608200000000 ] - [ -0.0005020100000000, -0.0000026100000000, 0.0002609500000000 ] - [ 0.0183922600000000, -0.0108183100000000, 0.0083041200000000 ] - [ 0.0175102300000000, 0.0101790300000000, -0.0073308200000000 ] - [ -0.0000571400000000, 0.0000004900000000, 0.0002730200000000 ] - [ -0.0000505400000000, -0.0000006500000000, 0.0002740300000000 ] - [ 0.0000845200000000, 0.0000754200000000, 0.0003169500000000 ] - [ 0.0000831400000000, -0.0000795100000000, 0.0002305500000000 ] - [ 0.0001226500000000, -0.0000144400000000, 0.0001220400000000 ] - [ -0.0004687000000000, 0.0000008500000000, 0.0000799200000000 ] - [ -0.0000214000000000, 0.0002571000000000, -0.0000568700000000 ] - [ -0.0000183500000000, -0.0002610800000000, 0.0002142900000000 ] - [ -0.0000213100000000, -0.0000029500000000, -0.0001969600000000 ] - [ 0.0000381300000000, -0.0000028400000000, -0.0001971100000000 ] - [ 0.0000022800000000, -0.0000168500000000, -0.0001981500000000 ] - [ 0.0000025200000000, 0.0000105100000000, -0.0001961400000000 ] - [ 0.0000047500000000, -0.0000028100000000, 0.0002629000000000 ] - [ 0.0000033200000000, -0.0000027900000000, 0.0002631300000000 ] - [ 0.0000040100000000, -0.0000023000000000, 0.0002630300000000 ] - [ 0.0000039500000000, -0.0000031100000000, 0.0002629000000000 ] - [ 0.0000011600000000, -0.0000011500000000, 0.0002757000000000 ] - [ 0.0000012000000000, -0.0000013000000000, 0.0002755100000000 ] - [ 0.0000011100000000, -0.0000012500000000, 0.0002755400000000 ] - [ 0.0000010700000000, -0.0000011800000000, 0.0002754900000000 ] - [ 0.0000034300000000, -0.0000031400000000, 0.0000818300000000 ] - [ 0.0000034300000000, -0.0000005300000000, 0.0000807700000000 ] - [ 0.0000007000000000, -0.0000018800000000, 0.0000812800000000 ] - [ 0.0000056500000000, -0.0000018900000000, 0.0000811000000000 ] - [ 0.0000031600000000, -0.0000028600000000, -0.0001965200000000 ] - [ 0.0000030800000000, -0.0000029200000000, -0.0001964900000000 ] - [ 0.0000032900000000, -0.0000030400000000, -0.0001968100000000 ] - [ 0.0000031600000000, -0.0000032400000000, -0.0001963400000000 ] - [ 0.0000043200000000, -0.0000010100000000, 0.0002624000000000 ] - [ 0.0000041600000000, -0.0000043400000000, 0.0002642400000000 ] - [ 0.0000055800000000, -0.0000025000000000, 0.0002630300000000 ] - [ 0.0000013500000000, -0.0000025900000000, 0.0002631500000000 ] - [ -0.0000121000000000, -0.0000011800000000, 0.0002740300000000 ] - [ 0.0000366100000000, -0.0000011100000000, 0.0002742600000000 ] - [ 0.0000011200000000, -0.0000091500000000, 0.0002965400000000 ] - [ 0.0000012200000000, 0.0000062700000000, 0.0002512700000000 ] - [ 0.0000040600000000, -0.0000021000000000, 0.0000794300000000 ] - [ 0.0000037300000000, -0.0000021100000000, 0.0000796100000000 ] - [ 0.0000040400000000, -0.0000018700000000, 0.0000790700000000 ] - [ 0.0000039700000000, -0.0000019300000000, 0.0000802700000000 ] - [ 0.0018123900000000, 0.0012156500000000, -0.0028671300000000 ] - [ 0.0018112600000000, -0.0011994000000000, 0.0026360500000000 ] - [ 0.0000572800000000, 0.0000054000000000, -0.0001101700000000 ] - [ -0.0002796400000000, 0.0000073300000000, -0.0001060400000000 ] - [ -0.0004432000000000, -0.0000121300000000, -0.0002784200000000 ] - [ 0.0000961100000000, -0.0000089500000000, -0.0002754600000000 ] - [ 0.0014968400000000, -0.0011302600000000, 0.0024372700000000 ] - [ 0.0014936900000000, 0.0011080700000000, -0.0029575300000000 ] - [ 0.0000526100000000, 0.0000055700000000, -0.0000323900000000 ] - [ 0.0001894900000000, 0.0000062100000000, -0.0000326500000000 ] - [ 0.0000005800000000, 0.0000351700000000, -0.0000703400000000 ] - [ 0.0000012400000000, -0.0000245300000000, 0.0000055200000000 ] - [ -0.0627704800000000, 0.0007044000000000, -0.0004979000000000 ] - [ 0.0141199500000000, 0.0000187400000000, -0.0000082500000000 ] - [ 0.0036363200000000, -0.0060570100000000, 0.0004649600000000 ] - [ 0.0036333900000000, 0.0060491400000000, -0.0004685600000000 ] - [ 0.0000004600000000, 0.0000055700000000, -0.0001112100000000 ] - [ -0.0000192100000000, 0.0000050700000000, -0.0001112000000000 ] - [ -0.0000041100000000, 0.0000090300000000, -0.0001091800000000 ] - [ -0.0000049900000000, 0.0000032200000000, -0.0001124500000000 ] - [ 0.0000138700000000, -0.0000071700000000, -0.0002763500000000 ] - [ 0.0000149700000000, -0.0000075000000000, -0.0002761800000000 ] - [ 0.0000148600000000, -0.0000086900000000, -0.0002771600000000 ] - [ 0.0000143000000000, -0.0000082700000000, -0.0002761100000000 ] - [ 0.0000578500000000, 0.0000056200000000, -0.0000350100000000 ] - [ 0.0000290900000000, 0.0000061200000000, -0.0000341300000000 ] - [ -0.0000229700000000, -0.0000246900000000, 0.0000669700000000 ] - [ -0.0000226600000000, 0.0000352300000000, -0.0001311200000000 ] - [ -0.0000085100000000, 0.0000056100000000, 0.0000014800000000 ] - [ -0.0000082900000000, 0.0000053200000000, -0.0000044500000000 ] - [ -0.0000089500000000, 0.0000051100000000, -0.0000014500000000 ] - [ -0.0000086200000000, 0.0000051800000000, -0.0000009600000000 ] - [ -0.0000095900000000, 0.0000055300000000, -0.0001102100000000 ] - [ -0.0000079800000000, 0.0000057200000000, -0.0001102700000000 ] - [ -0.0000087600000000, 0.0000057200000000, -0.0001091600000000 ] - [ -0.0000084300000000, 0.0000064700000000, -0.0001100200000000 ] - [ 0.0000206000000000, 0.0000006700000000, -0.0002557500000000 ] - [ 0.0000213500000000, -0.0000173400000000, -0.0002957300000000 ] - [ 0.0000208900000000, -0.0000073800000000, -0.0002760900000000 ] - [ 0.0000053700000000, -0.0000069500000000, -0.0002767800000000 ] - [ -0.0000089700000000, 0.0000050500000000, -0.0000352300000000 ] - [ -0.0000091000000000, 0.0000049800000000, -0.0000349300000000 ] - [ -0.0000069900000000, 0.0000063300000000, -0.0000348500000000 ] - [ -0.0000091100000000, 0.0000062700000000, -0.0000345700000000 ] - [ -0.0000088100000000, 0.0000057700000000, -0.0000003100000000 ] - [ -0.0000084700000000, 0.0000063800000000, -0.0000002800000000 ] - [ -0.0000087000000000, 0.0000038700000000, 0.0000041200000000 ] - [ -0.0000076000000000, 0.0000046200000000, -0.0000044000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002246600000000, -0.0001297100000000, -0.0003869500000000 ] - [ 0.0002246600000000, -0.0001297100000000, -0.0003869500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000648900000000 ] - [ 0.0000000000000000, 0.0002594100000000, -0.0003869500000000 ] - [ 0.0000000000000000, 0.0086277800000000, 0.0036131400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007816200000000 ] - [ 0.0074718800000000, -0.0043138900000000, 0.0036131400000000 ] - [ -0.0074718800000000, -0.0043138900000000, 0.0036131400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002342200000000 ] - [ 0.0000000000000000, -0.0004417200000000, 0.0003484700000000 ] - [ 0.0003825400000000, 0.0002208600000000, 0.0003484700000000 ] - [ -0.0003825400000000, 0.0002208600000000, 0.0003484700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0272063200000000 ] - [ 0.0000000000000000, -0.0000303400000000, 0.0001111100000000 ] - [ 0.0000262800000000, 0.0000151700000000, 0.0001111100000000 ] - [ -0.0000262800000000, 0.0000151700000000, 0.0001111100000000 ] - [ 0.0000000000000000, 0.0000475400000000, -0.0003043100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002966500000000 ] - [ 0.0000411700000000, -0.0000237700000000, -0.0003043100000000 ] - [ -0.0000411700000000, -0.0000237700000000, -0.0003043100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001570700000000 ] - [ 0.0000000000000000, 0.0000025800000000, 0.0001566500000000 ] - [ -0.0000022300000000, -0.0000012900000000, 0.0001566500000000 ] - [ 0.0000022300000000, -0.0000012900000000, 0.0001566500000000 ] - [ -0.0000007600000000, -0.0000004400000000, 0.0001728500000000 ] - [ 0.0000007600000000, -0.0000004400000000, 0.0001728500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001724200000000 ] - [ 0.0000000000000000, 0.0000008800000000, 0.0001728500000000 ] - [ 0.0000110800000000, 0.0000063900000000, -0.0000247900000000 ] - [ -0.0000110800000000, 0.0000063900000000, -0.0000247900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000231000000000 ] - [ 0.0000000000000000, -0.0000127900000000, -0.0000247900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002998900000000 ] - [ 0.0000000000000000, -0.0000001100000000, -0.0003002700000000 ] - [ 0.0000000900000000, 0.0000000500000000, -0.0003002700000000 ] - [ -0.0000000900000000, 0.0000000500000000, -0.0003002700000000 ] - [ 0.0000056800000000, 0.0000032800000000, 0.0001526900000000 ] - [ -0.0000056800000000, 0.0000032800000000, 0.0001526900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001701100000000 ] - [ 0.0000000000000000, -0.0000065500000000, 0.0001526900000000 ] - [ 0.0000000000000000, 0.0000023900000000, 0.0002134600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000434000000000 ] - [ 0.0000020700000000, -0.0000011900000000, 0.0002134600000000 ] - [ -0.0000020700000000, -0.0000011900000000, 0.0002134600000000 ] - [ 0.0000000000000000, -0.0000004600000000, -0.0000256200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000247100000000 ] - [ -0.0000004000000000, 0.0000002300000000, -0.0000256200000000 ] - [ 0.0000004000000000, 0.0000002300000000, -0.0000256200000000 ] - [ -0.0026492200000000, -0.0015295300000000, 0.0044115500000000 ] - [ 0.0026492200000000, -0.0015295300000000, 0.0044115500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001939800000000 ] - [ 0.0000000000000000, 0.0030590600000000, 0.0044115500000000 ] - [ 0.0000000000000000, 0.0026301300000000, 0.0043170300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002944400000000 ] - [ 0.0022777600000000, -0.0013150600000000, 0.0043170300000000 ] - [ -0.0022777600000000, -0.0013150600000000, 0.0043170300000000 ] - [ 0.0000000000000000, 0.0000413200000000, -0.0000459200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007644800000000 ] - [ 0.0000357800000000, -0.0000206600000000, -0.0000459200000000 ] - [ -0.0000357800000000, -0.0000206600000000, -0.0000459200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0644367300000000 ] - [ 0.0000000000000000, -0.0005386900000000, -0.0004638200000000 ] - [ 0.0004665200000000, 0.0002693400000000, -0.0004638200000000 ] - [ -0.0004665200000000, 0.0002693400000000, -0.0004638200000000 ] - [ 0.0000000000000000, -0.0000159300000000, -0.0000254800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000491200000000 ] - [ -0.0000137900000000, 0.0000079600000000, -0.0000254800000000 ] - [ 0.0000137900000000, 0.0000079600000000, -0.0000254800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001705700000000 ] - [ 0.0000000000000000, -0.0000012500000000, -0.0001719300000000 ] - [ 0.0000010800000000, 0.0000006200000000, -0.0001719300000000 ] - [ -0.0000010800000000, 0.0000006200000000, -0.0001719300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001862800000000 ] - [ 0.0000000000000000, 0.0001288200000000, 0.0002568900000000 ] - [ -0.0001115600000000, -0.0000644100000000, 0.0002568900000000 ] - [ 0.0001115600000000, -0.0000644100000000, 0.0002568900000000 ] - [ -0.0000053800000000, -0.0000031100000000, 0.0001042900000000 ] - [ 0.0000053800000000, -0.0000031100000000, 0.0001042900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000920500000000 ] - [ 0.0000000000000000, 0.0000062100000000, 0.0001042900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000045700000000 ] - [ 0.0000000000000000, -0.0000012900000000, -0.0000053300000000 ] - [ 0.0000011200000000, 0.0000006500000000, -0.0000053300000000 ] - [ -0.0000011200000000, 0.0000006500000000, -0.0000053300000000 ] - [ 0.0000117400000000, 0.0000067800000000, -0.0001641000000000 ] - [ -0.0000117400000000, 0.0000067800000000, -0.0001641000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001911400000000 ] - [ 0.0000000000000000, -0.0000135500000000, -0.0001641000000000 ] - [ 0.0000016500000000, 0.0000009500000000, 0.0000704700000000 ] - [ -0.0000016500000000, 0.0000009500000000, 0.0000704700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000702900000000 ] - [ 0.0000000000000000, -0.0000019100000000, 0.0000704700000000 ] - [ 0.0000000000000000, -0.0000026900000000, 0.0001067600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000953500000000 ] - [ -0.0000023300000000, 0.0000013500000000, 0.0001067600000000 ] - [ 0.0000023300000000, 0.0000013500000000, 0.0001067600000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002272300000000, 0.0001311900000000, -0.0000107300000000 ] - [ -0.0002272300000000, 0.0001311900000000, -0.0000107300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003318300000000 ] - [ 0.0000000000000000, -0.0002623900000000, -0.0000107300000000 ] - [ 0.0000000000000000, -0.0084767900000000, -0.0031368400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002495600000000 ] - [ -0.0073411200000000, 0.0042383900000000, -0.0031368400000000 ] - [ 0.0073411200000000, 0.0042383900000000, -0.0031368400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003220800000000 ] - [ 0.0000000000000000, 0.0004345900000000, 0.0002003800000000 ] - [ -0.0003763700000000, -0.0002173000000000, 0.0002003800000000 ] - [ 0.0003763700000000, -0.0002173000000000, 0.0002003800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0288467400000000 ] - [ 0.0000000000000000, 0.0000267400000000, 0.0000603500000000 ] - [ -0.0000231600000000, -0.0000133700000000, 0.0000603500000000 ] - [ 0.0000231600000000, -0.0000133700000000, 0.0000603500000000 ] - [ 0.0000000000000000, -0.0000470700000000, -0.0000949600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001014800000000 ] - [ -0.0000407600000000, 0.0000235400000000, -0.0000949600000000 ] - [ 0.0000407600000000, 0.0000235400000000, -0.0000949600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003694800000000 ] - [ 0.0000000000000000, -0.0000026800000000, 0.0003707100000000 ] - [ 0.0000023200000000, 0.0000013400000000, 0.0003707100000000 ] - [ -0.0000023200000000, 0.0000013400000000, 0.0003707100000000 ] - [ 0.0000005800000000, 0.0000003400000000, 0.0003771700000000 ] - [ -0.0000005800000000, 0.0000003400000000, 0.0003771700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003771500000000 ] - [ 0.0000000000000000, -0.0000006700000000, 0.0003771700000000 ] - [ -0.0000107700000000, -0.0000062200000000, 0.0001858900000000 ] - [ 0.0000107700000000, -0.0000062200000000, 0.0001858900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001845300000000 ] - [ 0.0000000000000000, 0.0000124400000000, 0.0001858900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000964900000000 ] - [ 0.0000000000000000, 0.0000000300000000, -0.0000951400000000 ] - [ -0.0000000200000000, -0.0000000100000000, -0.0000951400000000 ] - [ 0.0000000200000000, -0.0000000100000000, -0.0000951400000000 ] - [ -0.0000056200000000, -0.0000032500000000, 0.0003749700000000 ] - [ 0.0000056200000000, -0.0000032500000000, 0.0003749700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003577200000000 ] - [ 0.0000000000000000, 0.0000064900000000, 0.0003749700000000 ] - [ 0.0000000000000000, -0.0000027900000000, 0.0003342700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005062700000000 ] - [ -0.0000024100000000, 0.0000013900000000, 0.0003342700000000 ] - [ 0.0000024100000000, 0.0000013900000000, 0.0003342700000000 ] - [ 0.0000000000000000, 0.0000009100000000, 0.0001832200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001821700000000 ] - [ 0.0000007900000000, -0.0000004600000000, 0.0001832200000000 ] - [ -0.0000007900000000, -0.0000004600000000, 0.0001832200000000 ] - [ 0.0027171700000000, 0.0015687600000000, -0.0047059900000000 ] - [ -0.0027171700000000, 0.0015687600000000, -0.0047059900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000313900000000 ] - [ 0.0000000000000000, -0.0031375200000000, -0.0047059900000000 ] - [ 0.0000000000000000, -0.0025885000000000, -0.0048074000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002597400000000 ] - [ -0.0022417100000000, 0.0012942500000000, -0.0048074000000000 ] - [ 0.0022417100000000, 0.0012942500000000, -0.0048074000000000 ] - [ 0.0000000000000000, -0.0000419900000000, -0.0000194600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008316400000000 ] - [ -0.0000363600000000, 0.0000209900000000, -0.0000194600000000 ] - [ 0.0000363600000000, 0.0000209900000000, -0.0000194600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0664050700000000 ] - [ 0.0000000000000000, 0.0005398100000000, 0.0004541700000000 ] - [ -0.0004674900000000, -0.0002699100000000, 0.0004541700000000 ] - [ 0.0004674900000000, -0.0002699100000000, 0.0004541700000000 ] - [ 0.0000000000000000, 0.0000147500000000, -0.0001947300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002662600000000 ] - [ 0.0000127800000000, -0.0000073800000000, -0.0001947300000000 ] - [ -0.0000127800000000, -0.0000073800000000, -0.0001947300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003833800000000 ] - [ 0.0000000000000000, 0.0000005500000000, -0.0003794000000000 ] - [ -0.0000004800000000, -0.0000002800000000, -0.0003794000000000 ] - [ 0.0000004800000000, -0.0000002800000000, -0.0003794000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001197700000000 ] - [ 0.0000000000000000, -0.0001294300000000, -0.0003181500000000 ] - [ 0.0001120900000000, 0.0000647100000000, -0.0003181500000000 ] - [ -0.0001120900000000, 0.0000647100000000, -0.0003181500000000 ] - [ 0.0000033800000000, 0.0000019500000000, -0.0001082400000000 ] - [ -0.0000033800000000, 0.0000019500000000, -0.0001082400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000958100000000 ] - [ 0.0000000000000000, -0.0000039000000000, -0.0001082400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002122800000000 ] - [ 0.0000000000000000, -0.0000000500000000, -0.0002137600000000 ] - [ 0.0000000400000000, 0.0000000200000000, -0.0002137600000000 ] - [ -0.0000000400000000, 0.0000000200000000, -0.0002137600000000 ] - [ -0.0000140200000000, -0.0000080900000000, -0.0003869000000000 ] - [ 0.0000140200000000, -0.0000080900000000, -0.0003869000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003585400000000 ] - [ 0.0000000000000000, 0.0000161900000000, -0.0003869000000000 ] - [ -0.0000000600000000, -0.0000000400000000, -0.0001383000000000 ] - [ 0.0000000600000000, -0.0000000400000000, -0.0001383000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001383500000000 ] - [ 0.0000000000000000, 0.0000000700000000, -0.0001383000000000 ] - [ 0.0000000000000000, 0.0000026900000000, -0.0001066700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000941100000000 ] - [ 0.0000023300000000, -0.0000013500000000, -0.0001066700000000 ] - [ -0.0000023300000000, -0.0000013500000000, -0.0001066700000000 ]