# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/993c2f5b-edd2-4de1-9d23-c02d6fd9d543/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 Ba2Re6S11 / R-3c (167) / materials id 14406](https://mdr.nims.go.jp/datasets/6216a686-0130-4d48-8926-fd98dec8f482) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3c" number: 167 Hall_symbol: "-R 3 2\"c"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.551508810000004, 2.627814839999997, 10.659009369999989 ] # a - [ -4.551508809999994, 2.627814839999997, 10.659009369999989 ] # b - [ 0.000000000000005, -5.255629680000003, 10.659009369999989 ] # c points: - symbol: S # 1 coordinates: [ 0.409056330000000, 0.409056340000000, 0.409056330000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.090943660000000, 0.090943660000000, 0.090943660000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.590943660000000, 0.590943670000001, 0.590943660000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.909056340000000, 0.909056330000001, 0.909056340000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.514617940000001, 0.985382060000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.985382060000000, 0.250000000000001, 0.514617940000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.514617940000000, 0.985382060000001, 0.250000000000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.485382050000000, 0.014617940000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.014617940000000, 0.750000000000000, 0.485382050000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.485382050000000, 0.014617940000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.424460950000000, 0.794686490000000, 0.188931190000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.188931190000000, 0.424460940000000, 0.794686500000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.794686500000000, 0.188931180000000, 0.424460950000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.075539050000000, 0.311068830000000, 0.705313500000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.705313500000000, 0.075539070000000, 0.311068810000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.311068810000000, 0.705313520000000, 0.075539050000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.688931190000000, 0.294686500000001, 0.924460950000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.294686500000000, 0.924460950000001, 0.688931190000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.924460950000000, 0.688931190000001, 0.294686500000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.205313500000000, 0.811068810000001, 0.575539050000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.811068810000000, 0.575539050000000, 0.205313500000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.575539050000000, 0.205313500000000, 0.811068810000000 ] mass: 32.065000 - symbol: Ba # 23 coordinates: [ 0.188127970000000, 0.188127970000001, 0.188127970000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.311872030000000, 0.311872030000001, 0.311872030000000 ] mass: 137.327000 - symbol: Ba # 25 coordinates: [ 0.811872030000000, 0.811872020000000, 0.811872030000000 ] mass: 137.327000 - symbol: Ba # 26 coordinates: [ 0.688127980000000, 0.688127970000000, 0.688127980000000 ] mass: 137.327000 - symbol: Re # 27 coordinates: [ 0.881338640000000, 0.210488770000000, 0.009890290000000 ] mass: 186.207000 - symbol: Re # 28 coordinates: [ 0.009890290000000, 0.881338630000000, 0.210488780000000 ] mass: 186.207000 - symbol: Re # 29 coordinates: [ 0.710488780000000, 0.381338640000001, 0.509890290000000 ] mass: 186.207000 - symbol: Re # 30 coordinates: [ 0.509890290000000, 0.710488780000000, 0.381338640000000 ] mass: 186.207000 - symbol: Re # 31 coordinates: [ 0.381338640000000, 0.509890290000001, 0.710488780000000 ] mass: 186.207000 - symbol: Re # 32 coordinates: [ 0.789511220000000, 0.990109710000001, 0.118661360000000 ] mass: 186.207000 - symbol: Re # 33 coordinates: [ 0.118661360000000, 0.789511220000001, 0.990109710000000 ] mass: 186.207000 - symbol: Re # 34 coordinates: [ 0.990109710000000, 0.118661360000001, 0.789511220000000 ] mass: 186.207000 - symbol: Re # 35 coordinates: [ 0.210488780000000, 0.009890280000000, 0.881338640000000 ] mass: 186.207000 - symbol: Re # 36 coordinates: [ 0.618661360000000, 0.490109700000000, 0.289511220000000 ] mass: 186.207000 - symbol: Re # 37 coordinates: [ 0.490109710000000, 0.289511210000000, 0.618661360000000 ] mass: 186.207000 - symbol: Re # 38 coordinates: [ 0.289511220000000, 0.618661350000000, 0.490109710000000 ] mass: 186.207000 reciprocal_lattice: # without 2pi - [ 0.109853681684953, 0.063424052611967, 0.031272449602259 ] # a* - [ -0.109853681684953, 0.063424052611967, 0.031272449602259 ] # b* - [ 0.000000000000000, -0.126848105223933, 0.031272449602259 ] # c*unit_cell: lattice: - [ 9.103017619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.551508810000000, 7.883444520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 31.977028109999999 ] # c points: - symbol: S # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.075723000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090943660000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.257610330000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242389670000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.264617940000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.735382060000000, 0.735382060000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.264617940000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.068715390000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.931284610000000, 0.597951280000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.402048720000000, 0.333333330000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.288434740000000, 0.947095020000000, 0.136026210000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.052904980000000, 0.341339710000000, 0.136026210000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.658660290000000, 0.711565260000000, 0.136026210000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.044898590000000, 0.325326960000000, 0.030640460000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.674673040000000, 0.719571650000000, 0.030640460000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.280428350000000, 0.955101410000000, 0.030640460000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.386238310000000, 0.378231930000000, 0.302692880000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.991993620000000, 0.613761690000000, 0.302692880000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.621768070000000, 0.008006380000000, 0.302692880000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.008006380000000, 0.621768070000000, 0.197307120000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.613761690000000, 0.991993620000000, 0.197307120000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.378231930000000, 0.386238310000000, 0.197307120000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.409056340000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.424277000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590943660000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.575723000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.597951280000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 28 coordinates: [ 0.402048720000000, 0.068715390000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 29 coordinates: [ 0.931284610000000, 0.333333330000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.402048720000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 31 coordinates: [ 0.597951280000000, 0.931284610000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 32 coordinates: [ 0.068715390000000, 0.666666670000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 33 coordinates: [ 0.955101410000000, 0.280428350000000, 0.469359540000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 34 coordinates: [ 0.719571650000000, 0.674673040000000, 0.469359540000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 35 coordinates: [ 0.325326960000000, 0.044898590000000, 0.469359540000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 36 coordinates: [ 0.711565260000000, 0.658660290000000, 0.363973790000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 37 coordinates: [ 0.341339710000000, 0.052904980000000, 0.363973790000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 38 coordinates: [ 0.947095020000000, 0.288434740000000, 0.363973790000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 39 coordinates: [ 0.052904980000000, 0.711565260000000, 0.636026210000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 40 coordinates: [ 0.658660290000000, 0.947095020000000, 0.636026210000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 41 coordinates: [ 0.288434740000000, 0.341339710000000, 0.636026210000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 42 coordinates: [ 0.674673040000000, 0.955101410000000, 0.530640460000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 43 coordinates: [ 0.280428350000000, 0.325326960000000, 0.530640460000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 44 coordinates: [ 0.044898590000000, 0.719571650000000, 0.530640460000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.742389670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.757610330000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.924277000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.909056340000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.931284610000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 50 coordinates: [ 0.068715390000000, 0.402048720000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 51 coordinates: [ 0.597951280000000, 0.666666670000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.735382060000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 53 coordinates: [ 0.264617940000000, 0.264617940000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 54 coordinates: [ 0.735382060000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 55 coordinates: [ 0.621768070000000, 0.613761690000000, 0.802692880000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 56 coordinates: [ 0.386238310000000, 0.008006380000000, 0.802692880000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 57 coordinates: [ 0.991993620000000, 0.378231930000000, 0.802692880000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 58 coordinates: [ 0.378231930000000, 0.991993620000000, 0.697307120000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 59 coordinates: [ 0.008006380000000, 0.386238310000000, 0.697307120000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 60 coordinates: [ 0.613761690000000, 0.621768070000000, 0.697307120000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 61 coordinates: [ 0.719571650000000, 0.044898590000000, 0.969359540000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 62 coordinates: [ 0.325326960000000, 0.280428350000000, 0.969359540000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 63 coordinates: [ 0.955101410000000, 0.674673040000000, 0.969359540000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 64 coordinates: [ 0.341339710000000, 0.288434740000000, 0.863973790000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 65 coordinates: [ 0.947095020000000, 0.658660290000000, 0.863973790000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 66 coordinates: [ 0.711565260000000, 0.052904980000000, 0.863973790000000 ] mass: 32.065000 reduced_to: 22 - symbol: Ba # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.188127970000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.311872030000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145205360000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.021461310000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.521461310000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.645205360000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 73 coordinates: [ 0.333333330000000, 0.666666670000000, 0.478538690000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 74 coordinates: [ 0.333333330000000, 0.666666670000000, 0.354794640000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.854794640000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 76 coordinates: [ 0.333333330000000, 0.666666670000000, 0.978538690000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.811872030000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.688127970000000 ] mass: 137.327000 reduced_to: 70 - symbol: Re # 79 coordinates: [ 0.847432740000000, 0.024015610000000, 0.033905900000000 ] mass: 186.207000 reduced_to: 79 - symbol: Re # 80 coordinates: [ 0.975984390000000, 0.823417120000000, 0.033905900000000 ] mass: 186.207000 reduced_to: 80 - symbol: Re # 81 coordinates: [ 0.509916210000000, 0.690682280000000, 0.200572570000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.309317720000000, 0.819233930000000, 0.200572570000000 ] mass: 186.207000 reduced_to: 82 - symbol: Re # 83 coordinates: [ 0.180766070000000, 0.490083790000000, 0.200572570000000 ] mass: 186.207000 reduced_to: 83 - symbol: Re # 84 coordinates: [ 0.490083790000000, 0.180766070000000, 0.299427430000000 ] mass: 186.207000 reduced_to: 84 - symbol: Re # 85 coordinates: [ 0.819233930000000, 0.309317720000000, 0.299427430000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.690682280000000, 0.509916210000000, 0.299427430000000 ] mass: 186.207000 reduced_to: 86 - symbol: Re # 87 coordinates: [ 0.176582880000000, 0.152567260000000, 0.033905900000000 ] mass: 186.207000 reduced_to: 87 - symbol: Re # 88 coordinates: [ 0.485900600000000, 0.843249540000000, 0.132760760000000 ] mass: 186.207000 reduced_to: 88 - symbol: Re # 89 coordinates: [ 0.357348950000000, 0.514099400000000, 0.132760760000000 ] mass: 186.207000 reduced_to: 89 - symbol: Re # 90 coordinates: [ 0.156750460000000, 0.642651050000000, 0.132760760000000 ] mass: 186.207000 reduced_to: 90 - symbol: Re # 91 coordinates: [ 0.514099400000000, 0.357348950000000, 0.367239240000000 ] mass: 186.207000 reduced_to: 79 - symbol: Re # 92 coordinates: [ 0.642651050000000, 0.156750460000000, 0.367239240000000 ] mass: 186.207000 reduced_to: 80 - symbol: Re # 93 coordinates: [ 0.176582880000000, 0.024015610000000, 0.533905900000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 94 coordinates: [ 0.975984390000000, 0.152567260000000, 0.533905900000000 ] mass: 186.207000 reduced_to: 82 - symbol: Re # 95 coordinates: [ 0.847432740000000, 0.823417120000000, 0.533905900000000 ] mass: 186.207000 reduced_to: 83 - symbol: Re # 96 coordinates: [ 0.156750460000000, 0.514099400000000, 0.632760760000000 ] mass: 186.207000 reduced_to: 84 - symbol: Re # 97 coordinates: [ 0.485900600000000, 0.642651050000000, 0.632760760000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 98 coordinates: [ 0.357348950000000, 0.843249540000000, 0.632760760000000 ] mass: 186.207000 reduced_to: 86 - symbol: Re # 99 coordinates: [ 0.843249540000000, 0.485900600000000, 0.367239240000000 ] mass: 186.207000 reduced_to: 87 - symbol: Re # 100 coordinates: [ 0.152567260000000, 0.176582880000000, 0.466094100000000 ] mass: 186.207000 reduced_to: 88 - symbol: Re # 101 coordinates: [ 0.024015610000000, 0.847432740000000, 0.466094100000000 ] mass: 186.207000 reduced_to: 89 - symbol: Re # 102 coordinates: [ 0.823417120000000, 0.975984390000000, 0.466094100000000 ] mass: 186.207000 reduced_to: 90 - symbol: Re # 103 coordinates: [ 0.180766070000000, 0.690682280000000, 0.700572570000000 ] mass: 186.207000 reduced_to: 79 - symbol: Re # 104 coordinates: [ 0.309317720000000, 0.490083790000000, 0.700572570000000 ] mass: 186.207000 reduced_to: 80 - symbol: Re # 105 coordinates: [ 0.843249540000000, 0.357348950000000, 0.867239240000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 106 coordinates: [ 0.642651050000000, 0.485900600000000, 0.867239240000000 ] mass: 186.207000 reduced_to: 82 - symbol: Re # 107 coordinates: [ 0.514099400000000, 0.156750460000000, 0.867239240000000 ] mass: 186.207000 reduced_to: 83 - symbol: Re # 108 coordinates: [ 0.823417120000000, 0.847432740000000, 0.966094100000000 ] mass: 186.207000 reduced_to: 84 - symbol: Re # 109 coordinates: [ 0.152567260000000, 0.975984390000000, 0.966094100000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 110 coordinates: [ 0.024015610000000, 0.176582880000000, 0.966094100000000 ] mass: 186.207000 reduced_to: 86 - symbol: Re # 111 coordinates: [ 0.509916210000000, 0.819233930000000, 0.700572570000000 ] mass: 186.207000 reduced_to: 87 - symbol: Re # 112 coordinates: [ 0.819233930000000, 0.509916210000000, 0.799427430000000 ] mass: 186.207000 reduced_to: 88 - symbol: Re # 113 coordinates: [ 0.690682280000000, 0.180766070000000, 0.799427430000000 ] mass: 186.207000 reduced_to: 89 - symbol: Re # 114 coordinates: [ 0.490083790000000, 0.309317720000000, 0.799427430000000 ] mass: 186.207000 reduced_to: 90supercell: lattice: - [ 9.103017619999999, 0.000000000000000, 0.000000000000000 ] # a - [ -4.551508810000000, 7.883444520000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 31.977028109999999 ] # c points: - symbol: S # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.075723000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.090943660000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.257610330000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.242389670000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.000000000000000, 0.264617940000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.735382060000000, 0.735382060000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.264617940000000, 0.000000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.666666670000000, 0.068715390000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.931284610000000, 0.597951280000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.402048720000000, 0.333333330000000, 0.083333330000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.288434740000000, 0.947095020000000, 0.136026210000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.052904980000000, 0.341339710000000, 0.136026210000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.658660290000000, 0.711565260000000, 0.136026210000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.044898590000000, 0.325326960000000, 0.030640460000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.674673040000000, 0.719571650000000, 0.030640460000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.280428350000000, 0.955101410000000, 0.030640460000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.386238310000000, 0.378231930000000, 0.302692880000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.991993620000000, 0.613761690000000, 0.302692880000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.621768070000000, 0.008006380000000, 0.302692880000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.008006380000000, 0.621768070000000, 0.197307120000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.613761690000000, 0.991993620000000, 0.197307120000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.378231930000000, 0.386238310000000, 0.197307120000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.409056340000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.424277000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590943660000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.575723000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.597951280000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 28 coordinates: [ 0.402048720000000, 0.068715390000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 29 coordinates: [ 0.931284610000000, 0.333333330000000, 0.583333330000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.402048720000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 31 coordinates: [ 0.597951280000000, 0.931284610000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 32 coordinates: [ 0.068715390000000, 0.666666670000000, 0.416666670000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 33 coordinates: [ 0.955101410000000, 0.280428350000000, 0.469359540000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 34 coordinates: [ 0.719571650000000, 0.674673040000000, 0.469359540000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 35 coordinates: [ 0.325326960000000, 0.044898590000000, 0.469359540000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 36 coordinates: [ 0.711565260000000, 0.658660290000000, 0.363973790000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 37 coordinates: [ 0.341339710000000, 0.052904980000000, 0.363973790000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 38 coordinates: [ 0.947095020000000, 0.288434740000000, 0.363973790000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 39 coordinates: [ 0.052904980000000, 0.711565260000000, 0.636026210000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 40 coordinates: [ 0.658660290000000, 0.947095020000000, 0.636026210000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 41 coordinates: [ 0.288434740000000, 0.341339710000000, 0.636026210000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 42 coordinates: [ 0.674673040000000, 0.955101410000000, 0.530640460000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 43 coordinates: [ 0.280428350000000, 0.325326960000000, 0.530640460000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 44 coordinates: [ 0.044898590000000, 0.719571650000000, 0.530640460000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.742389670000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.757610330000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.924277000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.909056340000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.931284610000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 50 coordinates: [ 0.068715390000000, 0.402048720000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 51 coordinates: [ 0.597951280000000, 0.666666670000000, 0.916666670000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 52 coordinates: [ 0.000000000000000, 0.735382060000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 53 coordinates: [ 0.264617940000000, 0.264617940000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 54 coordinates: [ 0.735382060000000, 0.000000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 55 coordinates: [ 0.621768070000000, 0.613761690000000, 0.802692880000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 56 coordinates: [ 0.386238310000000, 0.008006380000000, 0.802692880000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 57 coordinates: [ 0.991993620000000, 0.378231930000000, 0.802692880000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 58 coordinates: [ 0.378231930000000, 0.991993620000000, 0.697307120000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 59 coordinates: [ 0.008006380000000, 0.386238310000000, 0.697307120000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 60 coordinates: [ 0.613761690000000, 0.621768070000000, 0.697307120000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 61 coordinates: [ 0.719571650000000, 0.044898590000000, 0.969359540000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 62 coordinates: [ 0.325326960000000, 0.280428350000000, 0.969359540000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 63 coordinates: [ 0.955101410000000, 0.674673040000000, 0.969359540000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 64 coordinates: [ 0.341339710000000, 0.288434740000000, 0.863973790000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 65 coordinates: [ 0.947095020000000, 0.658660290000000, 0.863973790000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 66 coordinates: [ 0.711565260000000, 0.052904980000000, 0.863973790000000 ] mass: 32.065000 reduced_to: 22 - symbol: Ba # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.188127970000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 68 coordinates: [ 0.000000000000000, 0.000000000000000, 0.311872030000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.666666670000000, 0.333333330000000, 0.145205360000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.666666670000000, 0.333333330000000, 0.021461310000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.666666670000000, 0.333333330000000, 0.521461310000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 72 coordinates: [ 0.666666670000000, 0.333333330000000, 0.645205360000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 73 coordinates: [ 0.333333330000000, 0.666666670000000, 0.478538690000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 74 coordinates: [ 0.333333330000000, 0.666666670000000, 0.354794640000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 75 coordinates: [ 0.333333330000000, 0.666666670000000, 0.854794640000000 ] mass: 137.327000 reduced_to: 67 - symbol: Ba # 76 coordinates: [ 0.333333330000000, 0.666666670000000, 0.978538690000000 ] mass: 137.327000 reduced_to: 68 - symbol: Ba # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.811872030000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 78 coordinates: [ 0.000000000000000, 0.000000000000000, 0.688127970000000 ] mass: 137.327000 reduced_to: 70 - symbol: Re # 79 coordinates: [ 0.847432740000000, 0.024015610000000, 0.033905900000000 ] mass: 186.207000 reduced_to: 79 - symbol: Re # 80 coordinates: [ 0.975984390000000, 0.823417120000000, 0.033905900000000 ] mass: 186.207000 reduced_to: 80 - symbol: Re # 81 coordinates: [ 0.509916210000000, 0.690682280000000, 0.200572570000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 82 coordinates: [ 0.309317720000000, 0.819233930000000, 0.200572570000000 ] mass: 186.207000 reduced_to: 82 - symbol: Re # 83 coordinates: [ 0.180766070000000, 0.490083790000000, 0.200572570000000 ] mass: 186.207000 reduced_to: 83 - symbol: Re # 84 coordinates: [ 0.490083790000000, 0.180766070000000, 0.299427430000000 ] mass: 186.207000 reduced_to: 84 - symbol: Re # 85 coordinates: [ 0.819233930000000, 0.309317720000000, 0.299427430000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 86 coordinates: [ 0.690682280000000, 0.509916210000000, 0.299427430000000 ] mass: 186.207000 reduced_to: 86 - symbol: Re # 87 coordinates: [ 0.176582880000000, 0.152567260000000, 0.033905900000000 ] mass: 186.207000 reduced_to: 87 - symbol: Re # 88 coordinates: [ 0.485900600000000, 0.843249540000000, 0.132760760000000 ] mass: 186.207000 reduced_to: 88 - symbol: Re # 89 coordinates: [ 0.357348950000000, 0.514099400000000, 0.132760760000000 ] mass: 186.207000 reduced_to: 89 - symbol: Re # 90 coordinates: [ 0.156750460000000, 0.642651050000000, 0.132760760000000 ] mass: 186.207000 reduced_to: 90 - symbol: Re # 91 coordinates: [ 0.514099400000000, 0.357348950000000, 0.367239240000000 ] mass: 186.207000 reduced_to: 79 - symbol: Re # 92 coordinates: [ 0.642651050000000, 0.156750460000000, 0.367239240000000 ] mass: 186.207000 reduced_to: 80 - symbol: Re # 93 coordinates: [ 0.176582880000000, 0.024015610000000, 0.533905900000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 94 coordinates: [ 0.975984390000000, 0.152567260000000, 0.533905900000000 ] mass: 186.207000 reduced_to: 82 - symbol: Re # 95 coordinates: [ 0.847432740000000, 0.823417120000000, 0.533905900000000 ] mass: 186.207000 reduced_to: 83 - symbol: Re # 96 coordinates: [ 0.156750460000000, 0.514099400000000, 0.632760760000000 ] mass: 186.207000 reduced_to: 84 - symbol: Re # 97 coordinates: [ 0.485900600000000, 0.642651050000000, 0.632760760000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 98 coordinates: [ 0.357348950000000, 0.843249540000000, 0.632760760000000 ] mass: 186.207000 reduced_to: 86 - symbol: Re # 99 coordinates: [ 0.843249540000000, 0.485900600000000, 0.367239240000000 ] mass: 186.207000 reduced_to: 87 - symbol: Re # 100 coordinates: [ 0.152567260000000, 0.176582880000000, 0.466094100000000 ] mass: 186.207000 reduced_to: 88 - symbol: Re # 101 coordinates: [ 0.024015610000000, 0.847432740000000, 0.466094100000000 ] mass: 186.207000 reduced_to: 89 - symbol: Re # 102 coordinates: [ 0.823417120000000, 0.975984390000000, 0.466094100000000 ] mass: 186.207000 reduced_to: 90 - symbol: Re # 103 coordinates: [ 0.180766070000000, 0.690682280000000, 0.700572570000000 ] mass: 186.207000 reduced_to: 79 - symbol: Re # 104 coordinates: [ 0.309317720000000, 0.490083790000000, 0.700572570000000 ] mass: 186.207000 reduced_to: 80 - symbol: Re # 105 coordinates: [ 0.843249540000000, 0.357348950000000, 0.867239240000000 ] mass: 186.207000 reduced_to: 81 - symbol: Re # 106 coordinates: [ 0.642651050000000, 0.485900600000000, 0.867239240000000 ] mass: 186.207000 reduced_to: 82 - symbol: Re # 107 coordinates: [ 0.514099400000000, 0.156750460000000, 0.867239240000000 ] mass: 186.207000 reduced_to: 83 - symbol: Re # 108 coordinates: [ 0.823417120000000, 0.847432740000000, 0.966094100000000 ] mass: 186.207000 reduced_to: 84 - symbol: Re # 109 coordinates: [ 0.152567260000000, 0.975984390000000, 0.966094100000000 ] mass: 186.207000 reduced_to: 85 - symbol: Re # 110 coordinates: [ 0.024015610000000, 0.176582880000000, 0.966094100000000 ] mass: 186.207000 reduced_to: 86 - symbol: Re # 111 coordinates: [ 0.509916210000000, 0.819233930000000, 0.700572570000000 ] mass: 186.207000 reduced_to: 87 - symbol: Re # 112 coordinates: [ 0.819233930000000, 0.509916210000000, 0.799427430000000 ] mass: 186.207000 reduced_to: 88 - symbol: Re # 113 coordinates: [ 0.690682280000000, 0.180766070000000, 0.799427430000000 ] mass: 186.207000 reduced_to: 89 - symbol: Re # 114 coordinates: [ 0.490083790000000, 0.309317720000000, 0.799427430000000 ] mass: 186.207000 reduced_to: 90displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0909625500000000, 0.0002193000000000, -0.0012785800000000 ] - [ -0.0002709700000000, -0.0001401200000000, 0.0001609800000000 ] - [ 0.0001443500000000, 0.0000013400000000, 0.0001500000000000 ] - [ -0.0000522300000000, -0.0000186200000000, -0.0001528000000000 ] - [ -0.0001107800000000, 0.0001700700000000, 0.0000203500000000 ] - [ 0.0001109500000000, -0.0001125200000000, -0.0001259400000000 ] - [ 0.0001331600000000, -0.0001552300000000, 0.0000895700000000 ] - [ 0.0002492400000000, 0.0018115400000000, 0.0000393600000000 ] - [ 0.0073999000000000, 0.0013656400000000, 0.0002820200000000 ] - [ 0.0031091800000000, -0.0046468700000000, -0.0003270700000000 ] - [ -0.0001772600000000, -0.0024834100000000, -0.0020879700000000 ] - [ -0.0009248000000000, 0.0019731200000000, -0.0011601200000000 ] - [ 0.0031549600000000, 0.0007151600000000, 0.0033828000000000 ] - [ 0.0008854100000000, 0.0016614700000000, 0.0002460900000000 ] - [ 0.0044786400000000, 0.0005235300000000, -0.0006412400000000 ] - [ 0.0014406200000000, -0.0022397000000000, 0.0003018900000000 ] - [ 0.0001372100000000, 0.0001147000000000, 0.0001161500000000 ] - [ 0.0001097900000000, 0.0000056600000000, -0.0001315000000000 ] - [ -0.0001682300000000, 0.0000902700000000, 0.0000868000000000 ] - [ 0.0035495200000000, 0.0008473600000000, -0.0085014000000000 ] - [ -0.0014838300000000, 0.0018058000000000, 0.0029927300000000 ] - [ 0.0003286300000000, -0.0026419700000000, 0.0053942400000000 ] - [ 0.0000033500000000, -0.0000021800000000, -0.0001432800000000 ] - [ 0.0000652800000000, 0.0000281400000000, 0.0001441300000000 ] - [ -0.0000061600000000, 0.0000041900000000, 0.0001436400000000 ] - [ 0.0000066500000000, -0.0000025800000000, -0.0001425700000000 ] - [ -0.0000669700000000, 0.0001127500000000, 0.0000002300000000 ] - [ -0.0000695700000000, -0.0001161700000000, -0.0000034500000000 ] - [ 0.0001298000000000, 0.0000019000000000, 0.0000028600000000 ] - [ 0.0000430600000000, -0.0001232100000000, 0.0000196200000000 ] - [ 0.0000514800000000, 0.0001112700000000, -0.0000042600000000 ] - [ -0.0001402700000000, -0.0000095500000000, -0.0000156700000000 ] - [ -0.0000477800000000, -0.0001226800000000, 0.0000345400000000 ] - [ 0.0001360100000000, 0.0000260800000000, 0.0000227900000000 ] - [ -0.0000811500000000, 0.0001023900000000, 0.0000127000000000 ] - [ 0.0001235800000000, -0.0000075600000000, -0.0000141900000000 ] - [ -0.0000435100000000, 0.0001267000000000, -0.0000605600000000 ] - [ -0.0000907500000000, -0.0001059100000000, -0.0000041300000000 ] - [ 0.0000805800000000, 0.0001052800000000, 0.0000331800000000 ] - [ 0.0000516500000000, -0.0001277900000000, 0.0000233500000000 ] - [ -0.0001238200000000, 0.0000247600000000, 0.0000266000000000 ] - [ 0.0000832300000000, -0.0000952500000000, -0.0000293100000000 ] - [ -0.0001400300000000, -0.0000163000000000, -0.0000268900000000 ] - [ 0.0000505800000000, 0.0001175200000000, -0.0000342700000000 ] - [ 0.0000060700000000, -0.0000044800000000, -0.0001403200000000 ] - [ -0.0000081600000000, -0.0000037400000000, 0.0001458500000000 ] - [ -0.0000079100000000, 0.0000048900000000, 0.0001586300000000 ] - [ -0.0000595600000000, -0.0000223600000000, -0.0001483200000000 ] - [ 0.0000048500000000, 0.0001361900000000, -0.0000988400000000 ] - [ -0.0000528000000000, -0.0001562400000000, -0.0000336600000000 ] - [ 0.0000848200000000, 0.0000362000000000, 0.0001500100000000 ] - [ 0.0000682400000000, -0.0001153200000000, 0.0000000300000000 ] - [ 0.0000624600000000, 0.0001081600000000, 0.0000004800000000 ] - [ -0.0001293800000000, -0.0000018900000000, 0.0000043500000000 ] - [ -0.0000510600000000, -0.0001191400000000, 0.0000313100000000 ] - [ 0.0001356000000000, 0.0000233100000000, 0.0000210300000000 ] - [ -0.0000819100000000, 0.0001021300000000, 0.0000142500000000 ] - [ 0.0001225100000000, -0.0000235800000000, -0.0000219200000000 ] - [ -0.0000488100000000, 0.0001281000000000, -0.0000201200000000 ] - [ -0.0000835700000000, -0.0001092000000000, -0.0000307900000000 ] - [ 0.0000325400000000, 0.0001674200000000, -0.0000193900000000 ] - [ 0.0000268800000000, -0.0001036600000000, -0.0000896000000000 ] - [ -0.0001178800000000, 0.0000589100000000, 0.0001772200000000 ] - [ 0.0000673100000000, -0.0001068100000000, -0.0000177900000000 ] - [ -0.0001368900000000, -0.0000174500000000, -0.0000253000000000 ] - [ 0.0000432300000000, 0.0001107800000000, -0.0000370900000000 ] - [ 0.0002493300000000, 0.0003342300000000, 0.0001133300000000 ] - [ 0.0000300000000000, 0.0000653000000000, -0.0001257100000000 ] - [ -0.0001366000000000, -0.0008063700000000, -0.0001155800000000 ] - [ -0.0003261900000000, -0.0000930500000000, 0.0001129300000000 ] - [ 0.0000039000000000, -0.0000023600000000, 0.0001218000000000 ] - [ -0.0000008200000000, 0.0000034300000000, -0.0001243700000000 ] - [ 0.0000016400000000, -0.0000016100000000, -0.0001272500000000 ] - [ 0.0000607200000000, -0.0000003000000000, 0.0001197100000000 ] - [ -0.0000183300000000, 0.0000116700000000, 0.0001197000000000 ] - [ -0.0016215200000000, -0.0000076500000000, -0.0000472600000000 ] - [ -0.0000056700000000, 0.0000003000000000, -0.0001200700000000 ] - [ 0.0000024800000000, 0.0000008300000000, 0.0001267200000000 ] - [ -0.0003694300000000, -0.0000314100000000, 0.0003399300000000 ] - [ 0.0000219500000000, 0.0008564600000000, -0.0007866200000000 ] - [ -0.0007823700000000, -0.0005413700000000, -0.0003416900000000 ] - [ 0.0003765000000000, 0.0012677200000000, 0.0005832700000000 ] - [ 0.0013693700000000, -0.0006542100000000, -0.0004554100000000 ] - [ -0.0000619700000000, -0.0000589700000000, 0.0000090200000000 ] - [ -0.0000373100000000, -0.0001891500000000, 0.0000368500000000 ] - [ -0.0001469400000000, -0.0001690100000000, 0.0002132200000000 ] - [ 0.0005780200000000, 0.0000418100000000, 0.0001515100000000 ] - [ 0.0150166800000000, 0.0094914800000000, 0.0173434800000000 ] - [ 0.0193531700000000, -0.0113990500000000, 0.0269693600000000 ] - [ 0.0347390900000000, 0.0027407000000000, -0.0430342200000000 ] - [ -0.0000223900000000, 0.0001141700000000, -0.0002975800000000 ] - [ 0.0001218300000000, -0.0000045700000000, -0.0000720900000000 ] - [ -0.0000076800000000, -0.0000154300000000, -0.0000894500000000 ] - [ 0.0000150400000000, -0.0000051500000000, -0.0000769400000000 ] - [ 0.0000298100000000, 0.0000054100000000, -0.0000906500000000 ] - [ 0.0000026100000000, 0.0000197800000000, 0.0000993000000000 ] - [ -0.0000074400000000, 0.0000036200000000, 0.0000879400000000 ] - [ -0.0000008100000000, -0.0000121800000000, 0.0000954500000000 ] - [ -0.0000585200000000, -0.0000878900000000, 0.0000822100000000 ] - [ 0.0000244400000000, -0.0000102100000000, 0.0000873700000000 ] - [ -0.0000009900000000, 0.0000165000000000, 0.0000964900000000 ] - [ 0.0000101900000000, -0.0000216700000000, 0.0000842800000000 ] - [ 0.0000006000000000, 0.0000045100000000, -0.0000872700000000 ] - [ -0.0000059700000000, 0.0000014500000000, -0.0000864100000000 ] - [ -0.0000059000000000, -0.0000093300000000, -0.0000857600000000 ] - [ 0.0000099400000000, -0.0000511400000000, -0.0001104200000000 ] - [ -0.0000123400000000, -0.0000154500000000, -0.0000644600000000 ] - [ 0.0002191300000000, 0.0000388200000000, -0.0002598500000000 ] - [ 0.0001711500000000, 0.0001014600000000, 0.0004397700000000 ] - [ 0.0002565100000000, 0.0000885300000000, 0.0000973700000000 ] - [ -0.0000083900000000, -0.0000061700000000, -0.0000915700000000 ] - [ -0.0000044100000000, -0.0000126400000000, 0.0001125000000000 ] - [ 0.0000057200000000, 0.0000047600000000, 0.0000934500000000 ] - [ -0.0000005500000000, 0.0000028700000000, 0.0000921800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0920339600000000, 0.0002237500000000, -0.0012796700000000 ] - [ 0.0002861000000000, 0.0001354100000000, 0.0001425700000000 ] - [ -0.0001483100000000, 0.0000062200000000, 0.0001118700000000 ] - [ 0.0000414400000000, 0.0000291500000000, -0.0001215600000000 ] - [ -0.0000233200000000, 0.0000496600000000, -0.0000328300000000 ] - [ -0.0002288600000000, -0.0001307200000000, 0.0001360200000000 ] - [ 0.0001204800000000, 0.0001441800000000, -0.0001210200000000 ] - [ -0.0001750300000000, -0.0020424300000000, -0.0000350500000000 ] - [ -0.0073857700000000, -0.0011705600000000, -0.0002923900000000 ] - [ -0.0033501500000000, 0.0045963500000000, 0.0003235600000000 ] - [ 0.0000755100000000, 0.0022670400000000, 0.0021770500000000 ] - [ 0.0011945400000000, -0.0019560000000000, 0.0012236400000000 ] - [ -0.0032553100000000, -0.0004950900000000, -0.0032352800000000 ] - [ -0.0006239300000000, -0.0017218300000000, -0.0003211000000000 ] - [ -0.0044421600000000, -0.0002983700000000, 0.0005449600000000 ] - [ -0.0016281600000000, 0.0020812800000000, -0.0003575100000000 ] - [ 0.0000611600000000, 0.0000982200000000, -0.0000638500000000 ] - [ -0.0000480700000000, -0.0002673200000000, 0.0001898500000000 ] - [ -0.0001094700000000, -0.0000371100000000, -0.0000189600000000 ] - [ -0.0033444400000000, -0.0010452000000000, 0.0084364800000000 ] - [ 0.0011840100000000, -0.0018916400000000, -0.0031019300000000 ] - [ -0.0002746200000000, 0.0029224800000000, -0.0055010300000000 ] - [ 0.0000020800000000, -0.0000064800000000, -0.0001092500000000 ] - [ -0.0000685400000000, -0.0000352900000000, 0.0001130200000000 ] - [ -0.0000021300000000, -0.0000045600000000, 0.0001257800000000 ] - [ 0.0000005200000000, -0.0000020500000000, -0.0001292700000000 ] - [ -0.0000670800000000, 0.0001120500000000, -0.0000021700000000 ] - [ -0.0000725700000000, -0.0001140900000000, -0.0000054800000000 ] - [ 0.0001264100000000, -0.0000002000000000, 0.0000021900000000 ] - [ 0.0000807800000000, -0.0001072400000000, -0.0000150400000000 ] - [ 0.0000666800000000, 0.0001207400000000, -0.0000087000000000 ] - [ -0.0001394700000000, 0.0000229100000000, 0.0000288800000000 ] - [ -0.0000379900000000, -0.0001475900000000, 0.0000363300000000 ] - [ 0.0001487400000000, 0.0000418400000000, 0.0000330300000000 ] - [ -0.0001209200000000, 0.0000928400000000, 0.0000410800000000 ] - [ 0.0001509100000000, -0.0000588900000000, -0.0000655500000000 ] - [ -0.0000314300000000, 0.0001347500000000, -0.0000045300000000 ] - [ -0.0001148300000000, -0.0001080100000000, -0.0000572700000000 ] - [ 0.0000990700000000, 0.0001032100000000, 0.0000464900000000 ] - [ 0.0000322700000000, -0.0001431000000000, 0.0000438800000000 ] - [ -0.0001413800000000, 0.0000393300000000, 0.0000431700000000 ] - [ 0.0001010900000000, -0.0001049400000000, -0.0000397700000000 ] - [ -0.0001389900000000, -0.0000411700000000, -0.0000422300000000 ] - [ 0.0000329700000000, 0.0001457600000000, -0.0000513600000000 ] - [ -0.0000007000000000, 0.0000007000000000, -0.0001067900000000 ] - [ -0.0000073100000000, -0.0000028500000000, 0.0001106700000000 ] - [ -0.0000014700000000, 0.0000025000000000, 0.0001374100000000 ] - [ 0.0000394900000000, 0.0000138900000000, -0.0001184700000000 ] - [ -0.0001249700000000, 0.0000742400000000, 0.0001088000000000 ] - [ -0.0000750100000000, -0.0000533400000000, 0.0000419600000000 ] - [ 0.0001609200000000, -0.0000318600000000, -0.0001287600000000 ] - [ 0.0000715400000000, -0.0001160900000000, -0.0000027200000000 ] - [ 0.0000565100000000, 0.0001204400000000, -0.0000039100000000 ] - [ -0.0001417400000000, 0.0000084400000000, 0.0000084600000000 ] - [ -0.0000296400000000, -0.0001564000000000, 0.0000391600000000 ] - [ 0.0001396800000000, 0.0000371900000000, 0.0000377900000000 ] - [ -0.0001131900000000, 0.0000976700000000, 0.0000391900000000 ] - [ 0.0001385700000000, -0.0000484200000000, -0.0000343600000000 ] - [ -0.0000370300000000, 0.0001489400000000, -0.0000322700000000 ] - [ -0.0001179800000000, -0.0001042200000000, -0.0000364400000000 ] - [ 0.0001435600000000, 0.0000394900000000, 0.0000659800000000 ] - [ 0.0000469600000000, -0.0001342800000000, 0.0001576200000000 ] - [ -0.0001718900000000, -0.0000245600000000, -0.0001137900000000 ] - [ 0.0001087400000000, -0.0000903200000000, -0.0000449000000000 ] - [ -0.0001450000000000, -0.0000346100000000, -0.0000361400000000 ] - [ 0.0000439200000000, 0.0001384500000000, -0.0000316600000000 ] - [ -0.0002554100000000, -0.0003388600000000, 0.0001350000000000 ] - [ -0.0000334800000000, -0.0000508000000000, -0.0001357700000000 ] - [ 0.0001310500000000, 0.0008093000000000, -0.0001268500000000 ] - [ 0.0003145900000000, 0.0000888700000000, 0.0001290200000000 ] - [ -0.0000005500000000, -0.0000069500000000, 0.0001333000000000 ] - [ -0.0000076600000000, 0.0000003700000000, -0.0001356700000000 ] - [ -0.0000033100000000, 0.0000020200000000, -0.0001423400000000 ] - [ -0.0000661200000000, 0.0000037000000000, 0.0001353600000000 ] - [ 0.0000281400000000, -0.0000199800000000, 0.0001298500000000 ] - [ 0.0015949000000000, -0.0000137200000000, -0.0000660700000000 ] - [ 0.0000043400000000, -0.0000004000000000, -0.0001356200000000 ] - [ -0.0000062300000000, -0.0000014400000000, 0.0001380700000000 ] - [ 0.0004060800000000, 0.0000148900000000, -0.0005317100000000 ] - [ -0.0000251400000000, -0.0008263900000000, 0.0005559700000000 ] - [ 0.0007232600000000, 0.0005686300000000, 0.0000830100000000 ] - [ -0.0003554300000000, -0.0012036700000000, -0.0007050700000000 ] - [ -0.0013340200000000, 0.0006289400000000, 0.0003953500000000 ] - [ 0.0000496300000000, 0.0001247700000000, 0.0001513300000000 ] - [ 0.0000047200000000, 0.0002514600000000, 0.0001412200000000 ] - [ 0.0001571400000000, 0.0001857400000000, -0.0000187000000000 ] - [ -0.0005638500000000, -0.0000766300000000, -0.0003491200000000 ] - [ -0.0151250000000000, -0.0095133800000000, -0.0170788900000000 ] - [ -0.0192970800000000, 0.0111862800000000, -0.0263675900000000 ] - [ -0.0356697800000000, -0.0028373100000000, 0.0447582400000000 ] - [ 0.0000589700000000, -0.0000566800000000, 0.0000890000000000 ] - [ -0.0001116300000000, 0.0000135500000000, -0.0000774100000000 ] - [ -0.0000055700000000, -0.0000253300000000, -0.0001131800000000 ] - [ 0.0000210700000000, -0.0000052900000000, -0.0000628400000000 ] - [ 0.0000407200000000, -0.0000122400000000, -0.0000870700000000 ] - [ -0.0000108700000000, 0.0000153700000000, 0.0001038600000000 ] - [ -0.0000099500000000, 0.0000003800000000, 0.0000904600000000 ] - [ -0.0000096700000000, -0.0000132400000000, 0.0001040500000000 ] - [ 0.0000129400000000, 0.0000893700000000, -0.0003084600000000 ] - [ 0.0000295600000000, -0.0000373500000000, 0.0000835200000000 ] - [ 0.0000245800000000, -0.0000022100000000, 0.0001048700000000 ] - [ 0.0000259600000000, -0.0000257700000000, 0.0000668900000000 ] - [ 0.0000012100000000, -0.0000019700000000, -0.0000882200000000 ] - [ -0.0000227600000000, 0.0000037400000000, -0.0000820800000000 ] - [ -0.0000232700000000, 0.0000027300000000, -0.0001146100000000 ] - [ 0.0000173700000000, 0.0000415600000000, -0.0000518300000000 ] - [ 0.0000576000000000, 0.0000332200000000, -0.0001124300000000 ] - [ -0.0001861200000000, -0.0000500300000000, 0.0004272500000000 ] - [ -0.0002140900000000, -0.0001249600000000, -0.0002166200000000 ] - [ -0.0002445800000000, -0.0001137600000000, 0.0000794100000000 ] - [ -0.0000237300000000, -0.0000112600000000, -0.0000844000000000 ] - [ 0.0000177000000000, -0.0000209800000000, 0.0000973500000000 ] - [ 0.0000093000000000, 0.0000147000000000, 0.0001159300000000 ] - [ 0.0000247400000000, -0.0000112700000000, 0.0001003500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.2176682700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003311700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005511200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002490500000000 ] - [ -0.0000423300000000, 0.0001905800000000, 0.0001767500000000 ] - [ -0.0001438800000000, -0.0001319500000000, 0.0001767500000000 ] - [ 0.0001862100000000, -0.0000586300000000, 0.0001767500000000 ] - [ 0.0004695600000000, -0.0011466200000000, -0.0030166700000000 ] - [ 0.0007582200000000, 0.0009799600000000, -0.0030166700000000 ] - [ -0.0012277800000000, 0.0001666600000000, -0.0030166700000000 ] - [ -0.0027508400000000, 0.0034478100000000, -0.0001928800000000 ] - [ -0.0016104700000000, -0.0041062000000000, -0.0001928800000000 ] - [ 0.0043613100000000, 0.0006583900000000, -0.0001928800000000 ] - [ 0.0013954700000000, 0.0023572800000000, 0.0005497700000000 ] - [ -0.0027392000000000, 0.0000298700000000, 0.0005497700000000 ] - [ 0.0013437300000000, -0.0023871500000000, 0.0005497700000000 ] - [ 0.0002153300000000, 0.0000527100000000, 0.0000836800000000 ] - [ -0.0000620200000000, -0.0002128400000000, 0.0000836800000000 ] - [ -0.0001533100000000, 0.0001601300000000, 0.0000836800000000 ] - [ -0.0053860500000000, -0.0013160000000000, 0.0098062600000000 ] - [ 0.0015533300000000, 0.0053224600000000, 0.0098062600000000 ] - [ 0.0038327200000000, -0.0040064500000000, 0.0098062600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000569100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004186700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003423400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000584600000000 ] - [ -0.0002041600000000, 0.0000147000000000, 0.0003080100000000 ] - [ 0.0000893400000000, -0.0001841600000000, 0.0003080100000000 ] - [ 0.0001148100000000, 0.0001694500000000, 0.0003080100000000 ] - [ -0.0001030200000000, -0.0001714100000000, 0.0003111600000000 ] - [ 0.0001999500000000, -0.0000035100000000, 0.0003111600000000 ] - [ -0.0000969300000000, 0.0001749200000000, 0.0003111600000000 ] - [ -0.0000264000000000, -0.0001389900000000, 0.0000810700000000 ] - [ 0.0001335700000000, 0.0000466300000000, 0.0000810700000000 ] - [ -0.0001071700000000, 0.0000923500000000, 0.0000810700000000 ] - [ 0.0001223500000000, -0.0000068400000000, 0.0000046900000000 ] - [ -0.0000552500000000, 0.0001093800000000, 0.0000046900000000 ] - [ -0.0000671000000000, -0.0001025400000000, 0.0000046900000000 ] - [ 0.0001074000000000, 0.0000949000000000, 0.0000861600000000 ] - [ 0.0000284900000000, -0.0001404700000000, 0.0000861600000000 ] - [ -0.0001358900000000, 0.0000455600000000, 0.0000861600000000 ] - [ 0.0000847200000000, -0.0001089700000000, 0.0000120800000000 ] - [ -0.0001367300000000, -0.0000188800000000, 0.0000120800000000 ] - [ 0.0000520100000000, 0.0001278500000000, 0.0000120800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000847700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003126100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002407600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002688200000000 ] - [ 0.0001987000000000, -0.0006203700000000, 0.0004571700000000 ] - [ 0.0004379100000000, 0.0004822700000000, 0.0004571700000000 ] - [ -0.0006366100000000, 0.0001381000000000, 0.0004571700000000 ] - [ -0.0000884400000000, -0.0001917400000000, 0.0003196000000000 ] - [ 0.0002102700000000, 0.0000192800000000, 0.0003196000000000 ] - [ -0.0001218300000000, 0.0001724600000000, 0.0003196000000000 ] - [ -0.0000292700000000, -0.0001456100000000, 0.0000784100000000 ] - [ 0.0001407400000000, 0.0000474600000000, 0.0000784100000000 ] - [ -0.0001114700000000, 0.0000981600000000, 0.0000784100000000 ] - [ 0.0001428700000000, -0.0000367600000000, 0.0000161900000000 ] - [ -0.0000396000000000, 0.0001421100000000, 0.0000161900000000 ] - [ -0.0001032700000000, -0.0001053500000000, 0.0000161900000000 ] - [ -0.0000307400000000, 0.0001129000000000, -0.0002795000000000 ] - [ 0.0001131500000000, -0.0000298300000000, -0.0002795000000000 ] - [ -0.0000824000000000, -0.0000830800000000, -0.0002795000000000 ] - [ 0.0001184900000000, -0.0001058300000000, 0.0000334500000000 ] - [ -0.0001509000000000, -0.0000497000000000, 0.0000334500000000 ] - [ 0.0000324100000000, 0.0001555300000000, 0.0000334500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011251700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003531000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014691800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003289600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002500200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005436800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005231000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002246200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005577900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0192340000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005126600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002470600000000 ] - [ 0.0003711800000000, -0.0000412400000000, 0.0003427500000000 ] - [ -0.0001498700000000, 0.0003420700000000, 0.0003427500000000 ] - [ 0.0002756800000000, 0.0001541900000000, 0.0028876100000000 ] - [ -0.0002713700000000, 0.0001616500000000, 0.0028876100000000 ] - [ -0.0000043100000000, -0.0003158400000000, 0.0028876100000000 ] - [ -0.0000310100000000, 0.0001104700000000, -0.0002572000000000 ] - [ -0.0000801700000000, -0.0000820900000000, -0.0002572000000000 ] - [ 0.0001111800000000, -0.0000283800000000, -0.0002572000000000 ] - [ -0.0002213100000000, -0.0003008300000000, 0.0003427500000000 ] - [ 0.0117196000000000, 0.0274832800000000, 0.0549990400000000 ] - [ 0.0179414200000000, -0.0238911100000000, 0.0549990400000000 ] - [ -0.0296610200000000, -0.0035921700000000, 0.0549990400000000 ] - [ -0.0000844500000000, -0.0000188800000000, -0.0002156400000000 ] - [ 0.0000585800000000, -0.0000637000000000, -0.0002156400000000 ] - [ -0.0000582600000000, -0.0000570200000000, -0.0002248200000000 ] - [ 0.0000785100000000, -0.0000219400000000, -0.0002248200000000 ] - [ -0.0000202500000000, 0.0000789600000000, -0.0002248200000000 ] - [ -0.0000878500000000, -0.0000259400000000, -0.0000570600000000 ] - [ 0.0000663900000000, -0.0000631100000000, -0.0000570600000000 ] - [ 0.0000214600000000, 0.0000890500000000, -0.0000570600000000 ] - [ 0.0000258700000000, 0.0000825800000000, -0.0002156400000000 ] - [ -0.0000193300000000, 0.0000939000000000, -0.0000609500000000 ] - [ 0.0000909800000000, -0.0000302100000000, -0.0000609500000000 ] - [ -0.0000716500000000, -0.0000636900000000, -0.0000609500000000 ] - [ 0.0000731700000000, -0.0000614900000000, -0.0002226200000000 ] - [ 0.0000166700000000, 0.0000941200000000, -0.0002226200000000 ] - [ -0.0002043200000000, 0.0000412900000000, -0.0002680700000000 ] - [ 0.0000664000000000, -0.0001975900000000, -0.0002680700000000 ] - [ 0.0001379200000000, 0.0001563000000000, -0.0002680700000000 ] - [ -0.0002116400000000, 0.0004078200000000, -0.0002149500000000 ] - [ -0.0002473600000000, -0.0003872000000000, -0.0002149500000000 ] - [ 0.0004590100000000, -0.0000206200000000, -0.0002149500000000 ] - [ -0.0000898400000000, -0.0000326200000000, -0.0002226200000000 ] - [ 0.0000019000000000, 0.0001130000000000, -0.0000532700000000 ] - [ 0.0000969100000000, -0.0000581400000000, -0.0000532700000000 ] - [ -0.0000988100000000, -0.0000548500000000, -0.0000532700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.2120357300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006509200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002650800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005194300000000 ] - [ -0.0000504600000000, -0.0000011700000000, -0.0001769700000000 ] - [ 0.0000262400000000, -0.0000431100000000, -0.0001769700000000 ] - [ 0.0000242200000000, 0.0000442800000000, -0.0001769700000000 ] - [ -0.0003881200000000, 0.0008641600000000, 0.0030662400000000 ] - [ -0.0005543200000000, -0.0007682000000000, 0.0030662400000000 ] - [ 0.0009424400000000, -0.0000959500000000, 0.0030662400000000 ] - [ 0.0026302600000000, -0.0036565500000000, 0.0002586800000000 ] - [ 0.0018515400000000, 0.0041061500000000, 0.0002586800000000 ] - [ -0.0044818000000000, -0.0004496000000000, 0.0002586800000000 ] - [ -0.0011571000000000, -0.0024681200000000, -0.0005847700000000 ] - [ 0.0027160100000000, 0.0002319800000000, -0.0005847700000000 ] - [ -0.0015589100000000, 0.0022361400000000, -0.0005847700000000 ] - [ -0.0000463600000000, 0.0001561800000000, -0.0000254600000000 ] - [ 0.0001584300000000, -0.0000379400000000, -0.0000254600000000 ] - [ -0.0001120700000000, -0.0001182400000000, -0.0000254600000000 ] - [ 0.0054806000000000, 0.0011008700000000, -0.0096708900000000 ] - [ -0.0017869200000000, -0.0052967800000000, -0.0096708900000000 ] - [ -0.0036936800000000, 0.0041959000000000, -0.0096708900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003383500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001362500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000713400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003501700000000 ] - [ 0.0000825300000000, 0.0001753400000000, -0.0003492300000000 ] - [ -0.0001931200000000, -0.0000162000000000, -0.0003492300000000 ] - [ 0.0001105900000000, -0.0001591400000000, -0.0003492300000000 ] - [ 0.0002133300000000, -0.0000169300000000, -0.0003366500000000 ] - [ -0.0000920000000000, 0.0001932100000000, -0.0003366500000000 ] - [ -0.0001213300000000, -0.0001762800000000, -0.0003366500000000 ] - [ -0.0000560400000000, -0.0001265400000000, -0.0000619100000000 ] - [ 0.0001376100000000, 0.0000147300000000, -0.0000619100000000 ] - [ -0.0000815600000000, 0.0001118100000000, -0.0000619100000000 ] - [ 0.0001351600000000, -0.0000271900000000, -0.0000629000000000 ] - [ -0.0000440300000000, 0.0001306400000000, -0.0000629000000000 ] - [ -0.0000911200000000, -0.0001034600000000, -0.0000629000000000 ] - [ 0.0001070100000000, 0.0001026400000000, -0.0000461500000000 ] - [ 0.0000353900000000, -0.0001439900000000, -0.0000461500000000 ] - [ -0.0001423900000000, 0.0000413500000000, -0.0000461500000000 ] - [ 0.0000785800000000, -0.0001010500000000, -0.0001158300000000 ] - [ -0.0001268000000000, -0.0000175300000000, -0.0001158300000000 ] - [ 0.0000482200000000, 0.0001185800000000, -0.0001158300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003339400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000748400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000198600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005202700000000 ] - [ -0.0003070400000000, 0.0008593300000000, -0.0004713000000000 ] - [ -0.0005906800000000, -0.0006955700000000, -0.0004713000000000 ] - [ 0.0008977200000000, -0.0001637600000000, -0.0004713000000000 ] - [ 0.0002139500000000, -0.0000051200000000, -0.0003356100000000 ] - [ -0.0001025400000000, 0.0001878400000000, -0.0003356100000000 ] - [ -0.0001114100000000, -0.0001827300000000, -0.0003356100000000 ] - [ -0.0000351300000000, -0.0001423900000000, 0.0000091700000000 ] - [ 0.0001408800000000, 0.0000407700000000, 0.0000091700000000 ] - [ -0.0001057500000000, 0.0001016200000000, 0.0000091700000000 ] - [ 0.0001344000000000, -0.0000433600000000, -0.0001109100000000 ] - [ -0.0000296500000000, 0.0001380700000000, -0.0001109100000000 ] - [ -0.0001047500000000, -0.0000947100000000, -0.0001109100000000 ] - [ 0.0002298600000000, 0.0000921700000000, 0.0003703800000000 ] - [ -0.0000351000000000, -0.0002451500000000, 0.0003703800000000 ] - [ -0.0001947500000000, 0.0001529800000000, 0.0003703800000000 ] - [ 0.0000957400000000, -0.0000901300000000, -0.0000848100000000 ] - [ -0.0001259200000000, -0.0000378500000000, -0.0000848100000000 ] - [ 0.0000301900000000, 0.0001279800000000, -0.0000848100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008063700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000771600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017540500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000492800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004885800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002028700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001951500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005161700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008987900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0201079000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002464400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005056400000000 ] - [ -0.0003616700000000, 0.0000364000000000, -0.0005304500000000 ] - [ 0.0001493100000000, -0.0003314200000000, -0.0005304500000000 ] - [ -0.0002797000000000, -0.0001577000000000, -0.0029766800000000 ] - [ 0.0002764200000000, -0.0001633800000000, -0.0029766800000000 ] - [ 0.0000032800000000, 0.0003210800000000, -0.0029766800000000 ] - [ 0.0000123100000000, -0.0001359500000000, 0.0004344700000000 ] - [ 0.0001115800000000, 0.0000786400000000, 0.0004344700000000 ] - [ -0.0001238900000000, 0.0000573100000000, 0.0004344700000000 ] - [ 0.0002123600000000, 0.0002950200000000, -0.0005304500000000 ] - [ -0.0111055300000000, -0.0259738200000000, -0.0530403000000000 ] - [ -0.0169412200000000, 0.0226045800000000, -0.0530403000000000 ] - [ 0.0280467500000000, 0.0033692400000000, -0.0530403000000000 ] - [ 0.0000735400000000, 0.0000274100000000, 0.0000820900000000 ] - [ -0.0000605100000000, 0.0000499800000000, 0.0000820900000000 ] - [ 0.0000925900000000, 0.0000670800000000, 0.0000491500000000 ] - [ -0.0001043900000000, 0.0000466500000000, 0.0000491500000000 ] - [ 0.0000118000000000, -0.0001137300000000, 0.0000491500000000 ] - [ 0.0000836600000000, 0.0000257100000000, 0.0001878500000000 ] - [ -0.0000641000000000, 0.0000596000000000, 0.0001878500000000 ] - [ -0.0000195600000000, -0.0000853100000000, 0.0001878500000000 ] - [ -0.0000130300000000, -0.0000774000000000, 0.0000820900000000 ] - [ 0.0000277500000000, -0.0000735800000000, 0.0001732800000000 ] - [ -0.0000776000000000, 0.0000127500000000, 0.0001732800000000 ] - [ 0.0000498400000000, 0.0000608200000000, 0.0001732800000000 ] - [ -0.0000685500000000, 0.0000687300000000, 0.0000468900000000 ] - [ -0.0000252500000000, -0.0000937300000000, 0.0000468900000000 ] - [ 0.0002097600000000, -0.0000362500000000, 0.0001706300000000 ] - [ -0.0000734900000000, 0.0001997800000000, 0.0001706300000000 ] - [ -0.0001362700000000, -0.0001635400000000, 0.0001706300000000 ] - [ 0.0002183700000000, -0.0004144800000000, 0.0004095200000000 ] - [ 0.0002497600000000, 0.0003963500000000, 0.0004095200000000 ] - [ -0.0004681300000000, 0.0000181200000000, 0.0004095200000000 ] - [ 0.0000938000000000, 0.0000250000000000, 0.0000468900000000 ] - [ 0.0000125200000000, -0.0000670000000000, 0.0002191200000000 ] - [ -0.0000642800000000, 0.0000226600000000, 0.0002191200000000 ] - [ 0.0000517700000000, 0.0000443400000000, 0.0002191200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000227200000000, 0.0001205400000000, -0.0001132800000000 ] - [ 0.0000263600000000, 0.0000534300000000, -0.0003841100000000 ] - [ 0.0001802300000000, 0.0028833900000000, 0.0005235600000000 ] - [ 0.0072726800000000, -0.0021613300000000, -0.0007478300000000 ] - [ -0.0733030900000000, 0.0045538700000000, 0.0395400000000000 ] - [ -0.0007137800000000, -0.0006183300000000, 0.0008224200000000 ] - [ 0.0006166000000000, -0.0002206500000000, 0.0016256000000000 ] - [ -0.0000261700000000, -0.0001442900000000, 0.0000414700000000 ] - [ -0.0006816300000000, -0.0004519000000000, -0.0005171700000000 ] - [ -0.0001930600000000, 0.0002067800000000, 0.0000913600000000 ] - [ 0.0001937900000000, 0.0001186400000000, -0.0000568500000000 ] - [ -0.0006767600000000, -0.0000130500000000, -0.0011219800000000 ] - [ -0.0002486800000000, -0.0000864700000000, 0.0000382300000000 ] - [ 0.0001796600000000, -0.0000601900000000, -0.0000901900000000 ] - [ -0.0000434800000000, 0.0001476500000000, -0.0000760100000000 ] - [ -0.0001410300000000, -0.0000848800000000, -0.0000209500000000 ] - [ 0.0025228000000000, 0.0018630900000000, 0.0009442800000000 ] - [ 0.0016490400000000, -0.0010882100000000, -0.0007679100000000 ] - [ 0.0018882100000000, 0.0029298900000000, -0.0020864400000000 ] - [ 0.0002403300000000, -0.0010794600000000, 0.0006195100000000 ] - [ 0.0014318800000000, 0.0007813300000000, 0.0004536500000000 ] - [ 0.0025537500000000, 0.0026748700000000, -0.0027562100000000 ] - [ 0.0000799700000000, 0.0000087200000000, 0.0001666000000000 ] - [ 0.0001730500000000, -0.0000636200000000, 0.0001909500000000 ] - [ -0.0000105600000000, 0.0000014100000000, -0.0000595300000000 ] - [ 0.0000077600000000, 0.0000021500000000, -0.0002568700000000 ] - [ 0.0000430700000000, 0.0001672000000000, -0.0002231500000000 ] - [ -0.0001971400000000, -0.0000419300000000, -0.0002453700000000 ] - [ 0.0001461700000000, -0.0001181700000000, -0.0002160900000000 ] - [ -0.0002458700000000, 0.0000041000000000, 0.0001288500000000 ] - [ -0.0006505800000000, 0.0007091000000000, -0.0008208400000000 ] - [ -0.0012158400000000, -0.0003597900000000, -0.0003868700000000 ] - [ -0.0000725400000000, -0.0002344300000000, 0.0000919600000000 ] - [ 0.0001388700000000, 0.0000288400000000, -0.0000111100000000 ] - [ -0.0001453100000000, 0.0000048700000000, 0.0000424200000000 ] - [ 0.0004299900000000, -0.0008390500000000, -0.0001454800000000 ] - [ 0.0001827400000000, 0.0003523600000000, -0.0002348600000000 ] - [ -0.0022246300000000, 0.0003176600000000, -0.0036705700000000 ] - [ 0.0001187000000000, 0.0001088400000000, 0.0000307500000000 ] - [ 0.0000228200000000, -0.0001618500000000, 0.0000159300000000 ] - [ -0.0001414300000000, 0.0000526000000000, 0.0000195500000000 ] - [ 0.0000754300000000, -0.0001064700000000, -0.0000178700000000 ] - [ -0.0001447200000000, -0.0000425900000000, -0.0000213800000000 ] - [ 0.0000209000000000, 0.0001636000000000, -0.0000969600000000 ] - [ 0.0000150100000000, -0.0000014300000000, -0.0002420800000000 ] - [ -0.0000215300000000, -0.0000000100000000, -0.0000543600000000 ] - [ -0.0000024800000000, 0.0000099200000000, -0.0000350300000000 ] - [ -0.0000259600000000, -0.0000244900000000, -0.0002445700000000 ] - [ 0.0000628500000000, 0.0001435800000000, -0.0002090100000000 ] - [ -0.0001842100000000, -0.0000511800000000, -0.0002208700000000 ] - [ 0.0001157000000000, -0.0001404500000000, -0.0002058700000000 ] - [ 0.0001882100000000, -0.0000511900000000, -0.0002299900000000 ] - [ -0.0000656300000000, 0.0001725400000000, -0.0002331600000000 ] - [ -0.0001333100000000, -0.0001194500000000, -0.0002091300000000 ] - [ -0.0000275400000000, -0.0001475800000000, 0.0000345300000000 ] - [ 0.0001573200000000, 0.0000376000000000, 0.0000268600000000 ] - [ -0.0001307100000000, 0.0000977100000000, 0.0000314100000000 ] - [ 0.0001376700000000, -0.0000853700000000, -0.0000810400000000 ] - [ -0.0000208100000000, 0.0001823600000000, -0.0000731500000000 ] - [ -0.0001431000000000, -0.0000990200000000, -0.0000904900000000 ] - [ 0.0000541000000000, 0.0001086600000000, -0.0000514100000000 ] - [ 0.0000382500000000, -0.0000970800000000, 0.0000078600000000 ] - [ -0.0001563000000000, 0.0000013600000000, -0.0000261900000000 ] - [ 0.0001252600000000, -0.0000924400000000, -0.0000579000000000 ] - [ -0.0001516000000000, -0.0000775800000000, -0.0000658500000000 ] - [ 0.0000099200000000, 0.0001691300000000, -0.0000743600000000 ] - [ 0.0026171900000000, -0.0046498100000000, -0.0043674500000000 ] - [ 0.0021753800000000, -0.0035454800000000, 0.0014944500000000 ] - [ 0.0001066300000000, 0.0001539400000000, -0.0006907300000000 ] - [ 0.0000353100000000, 0.0000881200000000, 0.0003861000000000 ] - [ -0.0000351000000000, 0.0000101500000000, 0.0003889800000000 ] - [ -0.0000034700000000, 0.0000043900000000, 0.0001457700000000 ] - [ 0.0000179100000000, -0.0000868200000000, 0.0002222500000000 ] - [ 0.0002242400000000, -0.0001153500000000, -0.0007193900000000 ] - [ -0.0000061800000000, -0.0000036300000000, 0.0004306000000000 ] - [ -0.0000035000000000, 0.0000056600000000, 0.0001229500000000 ] - [ -0.0000147900000000, 0.0000000500000000, 0.0001655300000000 ] - [ 0.0000053900000000, -0.0000022800000000, 0.0004121300000000 ] - [ 0.0002440300000000, -0.0000164700000000, -0.0000324800000000 ] - [ 0.0000203100000000, 0.0000621900000000, 0.0001719600000000 ] - [ -0.0008363100000000, -0.0003004600000000, -0.0001000800000000 ] - [ -0.0002786400000000, 0.0017646400000000, -0.0002697200000000 ] - [ 0.0182644800000000, 0.0051470600000000, -0.0085337700000000 ] - [ 0.0010133300000000, 0.0000402300000000, -0.0015648200000000 ] - [ 0.0338716600000000, -0.0087531500000000, -0.0122755700000000 ] - [ 0.0014294900000000, -0.0012901200000000, 0.0003146800000000 ] - [ -0.0001856600000000, -0.0000803300000000, -0.0001476600000000 ] - [ 0.0001406000000000, -0.0000658900000000, -0.0002490600000000 ] - [ -0.0005918900000000, 0.0003844200000000, 0.0000401000000000 ] - [ -0.0004489200000000, 0.0011456600000000, -0.0009015300000000 ] - [ 0.0006383100000000, 0.0002467300000000, -0.0008039500000000 ] - [ 0.0010710900000000, -0.0000354900000000, -0.0014340800000000 ] - [ 0.0000399300000000, -0.0000141000000000, -0.0000249200000000 ] - [ 0.0000390300000000, -0.0000842200000000, 0.0000610900000000 ] - [ 0.0000799700000000, -0.0000470000000000, -0.0000033900000000 ] - [ 0.0000612300000000, 0.0000684300000000, 0.0002346900000000 ] - [ -0.0000726000000000, 0.0000522600000000, 0.0002122200000000 ] - [ -0.0000160500000000, -0.0001024800000000, 0.0002311300000000 ] - [ 0.0011469200000000, -0.0006807800000000, -0.0032644500000000 ] - [ -0.0000016600000000, -0.0001880800000000, 0.0000639400000000 ] - [ -0.0001190100000000, 0.0003174800000000, 0.0003917500000000 ] - [ 0.0003430700000000, 0.0003712800000000, 0.0003726300000000 ] - [ -0.0000189500000000, 0.0000407900000000, 0.0000159700000000 ] - [ -0.0000514300000000, -0.0000314300000000, 0.0000188400000000 ] - [ -0.0000162400000000, 0.0000304400000000, -0.0000076300000000 ] - [ -0.0000106900000000, -0.0000166500000000, 0.0000389900000000 ] - [ 0.0000717600000000, -0.0000119900000000, 0.0000240600000000 ] - [ 0.0000972000000000, 0.0000455300000000, 0.0002121400000000 ] - [ -0.0000969100000000, 0.0000323700000000, 0.0002589700000000 ] - [ 0.0000422000000000, -0.0000673400000000, 0.0002533600000000 ] - [ 0.0000116400000000, -0.0000222200000000, 0.0000085400000000 ] - [ 0.0000243800000000, -0.0001085000000000, 0.0002586900000000 ] - [ -0.0000563000000000, 0.0000519800000000, 0.0002615600000000 ] - [ 0.0000947100000000, 0.0000424100000000, 0.0002392100000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000769200000000, -0.0001092800000000, -0.0001396500000000 ] - [ 0.0000077900000000, -0.0000711400000000, 0.0006416500000000 ] - [ -0.0002318500000000, -0.0028697800000000, -0.0003234200000000 ] - [ -0.0075173700000000, 0.0022924600000000, 0.0005296700000000 ] - [ 0.0745470000000000, -0.0046247800000000, -0.0407395800000000 ] - [ 0.0006891400000000, 0.0003491500000000, -0.0007513400000000 ] - [ -0.0003771200000000, 0.0001657400000000, -0.0017592200000000 ] - [ 0.0000533100000000, -0.0000839500000000, 0.0000422700000000 ] - [ 0.0007189000000000, 0.0006598100000000, 0.0004149900000000 ] - [ -0.0000376600000000, -0.0001808200000000, -0.0000779400000000 ] - [ -0.0002199300000000, -0.0003766300000000, 0.0001498900000000 ] - [ 0.0009908300000000, 0.0000450600000000, 0.0012017300000000 ] - [ -0.0000141500000000, 0.0002794300000000, -0.0000270300000000 ] - [ 0.0001223900000000, 0.0000294800000000, 0.0000056100000000 ] - [ 0.0000007900000000, 0.0000845200000000, -0.0000066500000000 ] - [ -0.0000891900000000, -0.0001290700000000, -0.0000348600000000 ] - [ -0.0021875600000000, -0.0015645300000000, -0.0008541400000000 ] - [ -0.0017113600000000, 0.0007847700000000, 0.0008481400000000 ] - [ -0.0021991600000000, -0.0029083600000000, 0.0022174900000000 ] - [ -0.0000689200000000, 0.0009334800000000, -0.0006738000000000 ] - [ -0.0017878700000000, -0.0008826600000000, -0.0006517200000000 ] - [ -0.0024340600000000, -0.0023720900000000, 0.0025574600000000 ] - [ -0.0000440900000000, -0.0000330700000000, -0.0003733700000000 ] - [ -0.0001597300000000, 0.0000602600000000, 0.0000150800000000 ] - [ 0.0000345300000000, -0.0000230300000000, 0.0002712300000000 ] - [ -0.0000003700000000, 0.0000157000000000, 0.0000349800000000 ] - [ -0.0001662600000000, 0.0000483700000000, 0.0002158700000000 ] - [ 0.0000407100000000, -0.0001903500000000, 0.0002215500000000 ] - [ 0.0000780600000000, 0.0001335600000000, 0.0002525800000000 ] - [ 0.0003482700000000, -0.0002180500000000, -0.0001150600000000 ] - [ 0.0007462800000000, -0.0004845500000000, 0.0007871900000000 ] - [ 0.0009391000000000, 0.0004010600000000, 0.0004233200000000 ] - [ 0.0000069500000000, -0.0000408700000000, -0.0000159400000000 ] - [ 0.0002047500000000, 0.0000736000000000, 0.0001186000000000 ] - [ -0.0001426500000000, 0.0001567600000000, 0.0000755100000000 ] - [ -0.0001047900000000, 0.0007033300000000, -0.0000600400000000 ] - [ -0.0002359800000000, -0.0000891900000000, 0.0001719400000000 ] - [ 0.0019919500000000, -0.0005297900000000, 0.0036175400000000 ] - [ 0.0001211200000000, 0.0000997900000000, 0.0000890200000000 ] - [ 0.0000160500000000, -0.0001596300000000, 0.0000760000000000 ] - [ -0.0001401000000000, 0.0000527700000000, 0.0000771000000000 ] - [ 0.0001282400000000, -0.0001239500000000, -0.0000480900000000 ] - [ -0.0001242400000000, -0.0000833000000000, -0.0000711700000000 ] - [ 0.0000120200000000, 0.0001829800000000, -0.0000356100000000 ] - [ 0.0000208600000000, -0.0000017100000000, 0.0000363500000000 ] - [ -0.0000216700000000, 0.0000010100000000, 0.0002632700000000 ] - [ 0.0000008400000000, -0.0000017000000000, 0.0002882000000000 ] - [ -0.0000110600000000, 0.0000078600000000, 0.0000304700000000 ] - [ -0.0001462400000000, 0.0000434400000000, 0.0002320900000000 ] - [ 0.0000353800000000, -0.0001373000000000, 0.0002245100000000 ] - [ 0.0001253300000000, 0.0001396000000000, 0.0002631100000000 ] - [ -0.0000312400000000, -0.0001722800000000, 0.0002277900000000 ] - [ 0.0001431400000000, 0.0000361700000000, 0.0002233500000000 ] - [ -0.0001259700000000, 0.0001348500000000, 0.0002548000000000 ] - [ -0.0000189500000000, -0.0001387100000000, 0.0000976800000000 ] - [ 0.0001538400000000, 0.0000393000000000, 0.0000937400000000 ] - [ -0.0001382100000000, 0.0000890000000000, 0.0000998400000000 ] - [ 0.0001336800000000, -0.0000583700000000, -0.0000126700000000 ] - [ -0.0000429300000000, 0.0001598400000000, -0.0000041300000000 ] - [ -0.0001092800000000, -0.0001072000000000, -0.0000156900000000 ] - [ 0.0001396400000000, 0.0000818300000000, 0.0001061100000000 ] - [ 0.0000248400000000, -0.0001588700000000, 0.0001162500000000 ] - [ -0.0001719600000000, 0.0000691300000000, 0.0001613100000000 ] - [ 0.0000951700000000, -0.0001026800000000, 0.0000192500000000 ] - [ -0.0001495900000000, -0.0000528800000000, 0.0000035700000000 ] - [ 0.0000300100000000, 0.0001516800000000, -0.0000065000000000 ] - [ -0.0025712200000000, 0.0045641600000000, 0.0045056800000000 ] - [ -0.0022325700000000, 0.0034523200000000, -0.0017560600000000 ] - [ -0.0001593600000000, -0.0001926900000000, 0.0003708700000000 ] - [ -0.0000734600000000, -0.0000510100000000, -0.0001018900000000 ] - [ 0.0000058600000000, 0.0000010500000000, -0.0001192700000000 ] - [ 0.0000040200000000, 0.0000007200000000, -0.0004196200000000 ] - [ -0.0000524700000000, 0.0001041200000000, -0.0004916200000000 ] - [ -0.0002129900000000, 0.0001236900000000, 0.0009790000000000 ] - [ -0.0000131000000000, -0.0000003500000000, -0.0001180700000000 ] - [ -0.0000006300000000, -0.0000113000000000, -0.0003594400000000 ] - [ -0.0000160000000000, 0.0000020800000000, -0.0004009200000000 ] - [ 0.0000077000000000, -0.0000021900000000, -0.0001388200000000 ] - [ -0.0000994400000000, -0.0000821900000000, -0.0001928700000000 ] - [ -0.0000430900000000, -0.0000345000000000, -0.0004127800000000 ] - [ 0.0006632400000000, 0.0003057100000000, -0.0002950800000000 ] - [ 0.0002718500000000, -0.0016842200000000, -0.0000082300000000 ] - [ -0.0182074100000000, -0.0050772000000000, 0.0082496600000000 ] - [ -0.0010270800000000, 0.0001277400000000, 0.0016926000000000 ] - [ -0.0350986100000000, 0.0091709500000000, 0.0134902800000000 ] - [ -0.0014425300000000, 0.0013701900000000, -0.0001147900000000 ] - [ 0.0001931800000000, -0.0000166200000000, -0.0000412900000000 ] - [ -0.0001730400000000, 0.0000239100000000, 0.0004503400000000 ] - [ 0.0006243000000000, -0.0003002300000000, 0.0000778700000000 ] - [ 0.0006403600000000, -0.0010153400000000, 0.0011127400000000 ] - [ -0.0005233300000000, -0.0001088600000000, 0.0005126500000000 ] - [ -0.0010648500000000, 0.0000402000000000, 0.0013609600000000 ] - [ -0.0000748500000000, -0.0000761300000000, -0.0002358900000000 ] - [ 0.0000681000000000, 0.0000321300000000, -0.0001935400000000 ] - [ 0.0000715400000000, 0.0000403000000000, -0.0001991900000000 ] - [ -0.0000700400000000, 0.0000069000000000, 0.0000189100000000 ] - [ 0.0000216800000000, -0.0000372800000000, -0.0000073500000000 ] - [ 0.0000029100000000, 0.0000339800000000, 0.0000171800000000 ] - [ -0.0012840700000000, 0.0006990500000000, 0.0029974900000000 ] - [ 0.0001024700000000, 0.0000730900000000, 0.0001260900000000 ] - [ 0.0001508900000000, -0.0002718400000000, -0.0001259000000000 ] - [ -0.0002496000000000, -0.0004568700000000, -0.0002399700000000 ] - [ 0.0000526400000000, -0.0000457600000000, -0.0001952500000000 ] - [ -0.0000176300000000, 0.0000710700000000, -0.0001837300000000 ] - [ -0.0000679700000000, -0.0000519900000000, -0.0002058700000000 ] - [ 0.0001130300000000, -0.0000287600000000, -0.0001729000000000 ] - [ 0.0000347800000000, 0.0000798400000000, -0.0001808500000000 ] - [ -0.0000317800000000, -0.0000671700000000, 0.0000363600000000 ] - [ -0.0000148000000000, -0.0000858700000000, 0.0000624700000000 ] - [ -0.0000082500000000, 0.0000019900000000, -0.0000507400000000 ] - [ -0.0000981400000000, -0.0000364400000000, -0.0001927600000000 ] - [ 0.0000113800000000, 0.0000291500000000, 0.0000356600000000 ] - [ 0.0000844700000000, 0.0000061500000000, 0.0000401900000000 ] - [ -0.0000124000000000, -0.0000508500000000, 0.0000172000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000262700000000, 0.0001394200000000, 0.0000130400000000 ] - [ 0.0000428700000000, -0.0001420800000000, 0.0006315700000000 ] - [ 0.0000350600000000, -0.0003710900000000, -0.0028833800000000 ] - [ -0.0002719800000000, 0.0002086800000000, -0.0032045100000000 ] - [ 0.0402376700000000, 0.0229932400000000, -0.0794172000000000 ] - [ -0.0008534700000000, 0.0013758300000000, -0.0038037800000000 ] - [ 0.0010119300000000, -0.0014382700000000, -0.0038212200000000 ] - [ 0.0000542400000000, 0.0000282300000000, 0.0003881400000000 ] - [ 0.0008582700000000, 0.0006711200000000, 0.0005412300000000 ] - [ -0.0000510500000000, 0.0005088700000000, 0.0005569600000000 ] - [ -0.0004618900000000, -0.0004428500000000, -0.0002896400000000 ] - [ -0.0012041600000000, -0.0016381300000000, 0.0041681300000000 ] - [ -0.0000630900000000, 0.0002419000000000, -0.0002486400000000 ] - [ 0.0001007700000000, 0.0000469000000000, -0.0000462100000000 ] - [ -0.0000305200000000, 0.0000790700000000, 0.0000353500000000 ] - [ -0.0000400600000000, -0.0001205000000000, 0.0000432100000000 ] - [ 0.0015058000000000, 0.0014495200000000, 0.0001960000000000 ] - [ -0.0008248900000000, 0.0027123100000000, 0.0004192100000000 ] - [ -0.0033606800000000, -0.0026855200000000, 0.0023556800000000 ] - [ 0.0020593800000000, -0.0022384200000000, 0.0003818200000000 ] - [ 0.0017352900000000, 0.0005435600000000, 0.0001679300000000 ] - [ -0.0038475800000000, -0.0012992700000000, 0.0022821700000000 ] - [ -0.0001062300000000, 0.0001011500000000, 0.0003192900000000 ] - [ 0.0001328100000000, -0.0000525600000000, 0.0003156300000000 ] - [ 0.0000131000000000, -0.0000150200000000, 0.0004659500000000 ] - [ 0.0000005400000000, 0.0000003500000000, 0.0001750100000000 ] - [ -0.0002880500000000, -0.0000153600000000, 0.0004785800000000 ] - [ 0.0001677200000000, -0.0002508800000000, 0.0004861600000000 ] - [ 0.0001241000000000, 0.0002654800000000, 0.0004956700000000 ] - [ 0.0001820400000000, -0.0001828800000000, 0.0003807100000000 ] - [ 0.0005314400000000, -0.0000720200000000, 0.0005442000000000 ] - [ 0.0007586600000000, 0.0004236900000000, 0.0005613500000000 ] - [ -0.0000234000000000, -0.0001752200000000, 0.0000095000000000 ] - [ 0.0001364300000000, 0.0000540100000000, 0.0000829500000000 ] - [ -0.0000895200000000, 0.0001298300000000, 0.0000814300000000 ] - [ -0.0003584800000000, -0.0001998900000000, -0.0003495500000000 ] - [ 0.0000838500000000, 0.0000536600000000, -0.0003047000000000 ] - [ -0.0022282000000000, -0.0004382500000000, 0.0041740300000000 ] - [ 0.0000939500000000, 0.0000938900000000, 0.0001038500000000 ] - [ 0.0000346100000000, -0.0001322300000000, 0.0000980000000000 ] - [ -0.0001259300000000, 0.0000386900000000, 0.0001011600000000 ] - [ 0.0000679000000000, -0.0000973800000000, 0.0000548700000000 ] - [ -0.0001080900000000, 0.0000220800000000, 0.0000727500000000 ] - [ 0.0000766200000000, 0.0000862200000000, 0.0000641300000000 ] - [ 0.0000014900000000, 0.0000002300000000, 0.0001772200000000 ] - [ -0.0000043000000000, -0.0000024800000000, 0.0004628000000000 ] - [ -0.0000008200000000, -0.0000017800000000, 0.0004847900000000 ] - [ -0.0000114000000000, 0.0000216900000000, 0.0001670800000000 ] - [ -0.0002818300000000, -0.0000194800000000, 0.0004828500000000 ] - [ 0.0001591700000000, -0.0002454200000000, 0.0004929400000000 ] - [ 0.0001185700000000, 0.0002736000000000, 0.0004969900000000 ] - [ -0.0001605900000000, -0.0002471100000000, 0.0004885100000000 ] - [ 0.0002914700000000, -0.0000174600000000, 0.0004866200000000 ] - [ -0.0001329400000000, 0.0002653500000000, 0.0004898500000000 ] - [ -0.0000330400000000, -0.0001321000000000, 0.0000985200000000 ] - [ 0.0001307000000000, 0.0000348500000000, 0.0000973300000000 ] - [ -0.0000966300000000, 0.0000938800000000, 0.0000929300000000 ] - [ 0.0001270800000000, -0.0000040500000000, 0.0000489800000000 ] - [ -0.0000639500000000, 0.0001170200000000, 0.0000517500000000 ] - [ -0.0000690600000000, -0.0001161100000000, 0.0000464400000000 ] - [ 0.0001165000000000, 0.0001080600000000, 0.0001182600000000 ] - [ 0.0000432800000000, -0.0001185400000000, 0.0001108200000000 ] - [ -0.0001504300000000, 0.0000415900000000, 0.0001191400000000 ] - [ 0.0000579100000000, -0.0001094000000000, 0.0000447400000000 ] - [ -0.0001329300000000, 0.0000069500000000, 0.0000472600000000 ] - [ 0.0000683400000000, 0.0001035800000000, 0.0000474600000000 ] - [ -0.0041750200000000, 0.0058601000000000, 0.0078267800000000 ] - [ 0.0031107000000000, -0.0067861100000000, 0.0077609600000000 ] - [ -0.0002950300000000, -0.0002161500000000, 0.0004385900000000 ] - [ -0.0000056700000000, -0.0000430500000000, -0.0004633000000000 ] - [ 0.0000140800000000, -0.0000048200000000, -0.0004235500000000 ] - [ -0.0000018000000000, -0.0000000400000000, -0.0007174700000000 ] - [ -0.0000439600000000, 0.0000197200000000, -0.0007167700000000 ] - [ -0.0003437500000000, -0.0001414800000000, 0.0006810400000000 ] - [ 0.0000065400000000, 0.0000002100000000, -0.0004653600000000 ] - [ 0.0000063100000000, 0.0000059400000000, -0.0006708200000000 ] - [ -0.0000007400000000, 0.0000022900000000, -0.0007179900000000 ] - [ -0.0000007100000000, -0.0000004000000000, -0.0004587600000000 ] - [ -0.0001185300000000, -0.0001555500000000, -0.0002095600000000 ] - [ 0.0000219900000000, 0.0000446000000000, -0.0004474300000000 ] - [ -0.0005029100000000, -0.0018693000000000, 0.0018265900000000 ] - [ -0.0017850200000000, -0.0002430000000000, 0.0016863500000000 ] - [ -0.0079413500000000, -0.0149266100000000, 0.0250611400000000 ] - [ -0.0019214800000000, 0.0005069600000000, 0.0020058700000000 ] - [ -0.0177798200000000, 0.0006576400000000, 0.0260444600000000 ] - [ -0.0011299000000000, -0.0013780700000000, 0.0018579600000000 ] - [ -0.0001485000000000, 0.0000126700000000, -0.0002320500000000 ] - [ 0.0004407200000000, 0.0002822500000000, -0.0005745900000000 ] - [ -0.0006301400000000, -0.0010834100000000, 0.0006360400000000 ] - [ 0.0000696000000000, -0.0019151600000000, 0.0015570400000000 ] - [ 0.0004504200000000, 0.0002474700000000, -0.0007545100000000 ] - [ -0.0012578800000000, -0.0000360600000000, 0.0004607200000000 ] - [ -0.0001137800000000, -0.0000777000000000, -0.0002811200000000 ] - [ 0.0001523000000000, 0.0000043000000000, -0.0003501800000000 ] - [ -0.0000297100000000, 0.0001207600000000, -0.0002920000000000 ] - [ -0.0001317300000000, -0.0000314700000000, -0.0001288800000000 ] - [ 0.0000948200000000, -0.0000939800000000, -0.0001302600000000 ] - [ 0.0000366500000000, 0.0001317200000000, -0.0001289000000000 ] - [ -0.0016593900000000, 0.0010377100000000, 0.0013518500000000 ] - [ -0.0001723300000000, -0.0000349400000000, -0.0000481100000000 ] - [ 0.0000629600000000, -0.0000002300000000, -0.0002735900000000 ] - [ -0.0000552200000000, -0.0001541600000000, -0.0000709100000000 ] - [ 0.0000966800000000, -0.0000904900000000, -0.0003009600000000 ] - [ 0.0000314600000000, 0.0001241100000000, -0.0003000100000000 ] - [ -0.0000899500000000, -0.0000930500000000, -0.0003198000000000 ] - [ 0.0001281800000000, -0.0000272400000000, -0.0003147200000000 ] - [ -0.0000288400000000, 0.0001193900000000, -0.0003141100000000 ] - [ -0.0001175900000000, -0.0000686300000000, -0.0001019300000000 ] - [ 0.0000866300000000, -0.0001110200000000, -0.0001173900000000 ] - [ 0.0000779700000000, 0.0001316600000000, -0.0001939400000000 ] - [ -0.0001276800000000, -0.0000391400000000, -0.0003003700000000 ] - [ -0.0000311100000000, 0.0001230600000000, -0.0001351300000000 ] - [ 0.0001346000000000, -0.0000296800000000, -0.0001338800000000 ] - [ -0.0000936800000000, -0.0000944000000000, -0.0001371700000000 ]- atom: 11 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001130100000000, -0.0025144400000000, -0.0028927300000000 ] - [ 0.0044287100000000, -0.0004546700000000, 0.0028732400000000 ] - [ 0.0002854300000000, -0.0027808500000000, 0.0038981000000000 ] - [ -0.0000230200000000, 0.0000841800000000, -0.0002416200000000 ] - [ 0.0001497200000000, -0.0006267200000000, -0.0004091300000000 ] - [ 0.0001522000000000, 0.0002448400000000, -0.0001075500000000 ] - [ -0.0016788300000000, 0.0005874900000000, -0.0007960800000000 ] - [ 0.0025317100000000, 0.0025432600000000, -0.0038964100000000 ] - [ 0.0017201600000000, 0.0019835200000000, 0.0008397700000000 ] - [ -0.0003532200000000, 0.0002306500000000, -0.0004538100000000 ] - [ -0.1085843000000000, 0.0375158200000000, -0.0159525300000000 ] - [ -0.0010184600000000, 0.0004644600000000, 0.0003679300000000 ] - [ 0.0114251000000000, -0.0076064800000000, 0.0017480800000000 ] - [ 0.0001231800000000, -0.0000088500000000, -0.0000462700000000 ] - [ -0.0001214900000000, 0.0001439100000000, -0.0000005400000000 ] - [ 0.0000265100000000, -0.0002002800000000, 0.0003261900000000 ] - [ 0.0001178800000000, -0.0000041600000000, 0.0000087700000000 ] - [ 0.0000217600000000, -0.0001212700000000, -0.0000329100000000 ] - [ -0.0000806400000000, -0.0000350800000000, 0.0000279900000000 ] - [ -0.0025274600000000, 0.0021083100000000, -0.0010735500000000 ] - [ 0.0030019400000000, 0.0010870100000000, 0.0037720500000000 ] - [ -0.0001087900000000, -0.0004428700000000, 0.0003237000000000 ] - [ 0.0000037900000000, -0.0000112400000000, -0.0001503200000000 ] - [ -0.0000011700000000, -0.0000008000000000, 0.0001636900000000 ] - [ -0.0000058300000000, 0.0000033900000000, 0.0001700500000000 ] - [ 0.0000087900000000, -0.0000000500000000, -0.0001502900000000 ] - [ -0.0000776400000000, 0.0000999200000000, 0.0000230300000000 ] - [ -0.0000547000000000, -0.0001109500000000, 0.0000148000000000 ] - [ 0.0001202000000000, 0.0000035800000000, 0.0000124800000000 ] - [ 0.0000612100000000, -0.0001418300000000, 0.0000279900000000 ] - [ 0.0000625500000000, 0.0001359000000000, -0.0000100600000000 ] - [ -0.0001901500000000, 0.0000213200000000, 0.0000348200000000 ] - [ -0.0000580400000000, -0.0001093600000000, 0.0000332600000000 ] - [ 0.0001345500000000, 0.0000133200000000, 0.0000223400000000 ] - [ -0.0000739400000000, 0.0000963800000000, 0.0000183700000000 ] - [ 0.0001453600000000, -0.0000186700000000, -0.0000485300000000 ] - [ -0.0000462300000000, 0.0001501700000000, -0.0000763300000000 ] - [ -0.0000872700000000, -0.0001000900000000, -0.0000442600000000 ] - [ 0.0000669800000000, 0.0001073900000000, 0.0000384300000000 ] - [ 0.0000563600000000, -0.0001166300000000, 0.0000216500000000 ] - [ -0.0001163900000000, 0.0000117800000000, 0.0000273800000000 ] - [ 0.0000679100000000, -0.0000983800000000, -0.0000240900000000 ] - [ -0.0001301000000000, -0.0000072500000000, -0.0000224500000000 ] - [ 0.0000561100000000, 0.0001112900000000, -0.0000349500000000 ] - [ 0.0000093800000000, -0.0000070700000000, -0.0001362500000000 ] - [ -0.0000129200000000, -0.0000041000000000, 0.0001645300000000 ] - [ -0.0000138700000000, 0.0000163200000000, 0.0001692400000000 ] - [ 0.0000518100000000, 0.0000158100000000, -0.0000564600000000 ] - [ -0.0000947300000000, 0.0000987100000000, 0.0000249700000000 ] - [ -0.0000779600000000, -0.0000427100000000, -0.0000157400000000 ] - [ 0.0000987600000000, 0.0000237600000000, 0.0000348000000000 ] - [ 0.0000647500000000, -0.0001116900000000, 0.0000085300000000 ] - [ 0.0000595000000000, 0.0001015200000000, 0.0000115600000000 ] - [ -0.0001234900000000, 0.0000212800000000, 0.0000348300000000 ] - [ -0.0000550000000000, -0.0001122300000000, 0.0000300600000000 ] - [ 0.0001264700000000, 0.0000013400000000, 0.0000199600000000 ] - [ -0.0000757600000000, 0.0000991800000000, 0.0000161500000000 ] - [ 0.0001152000000000, -0.0000150500000000, -0.0000182700000000 ] - [ -0.0000565900000000, 0.0001202600000000, -0.0000120200000000 ] - [ -0.0000710400000000, -0.0001101500000000, -0.0000290900000000 ] - [ 0.0002112500000000, 0.0000456400000000, 0.0006225600000000 ] - [ 0.0000308800000000, -0.0000839500000000, -0.0000824000000000 ] - [ -0.0001274900000000, -0.0000196900000000, -0.0000348200000000 ] - [ 0.0000670300000000, -0.0000981300000000, -0.0000182700000000 ] - [ -0.0001307900000000, -0.0000052800000000, -0.0000187400000000 ] - [ 0.0000833100000000, 0.0000883500000000, -0.0000225600000000 ] - [ 0.0035239300000000, -0.0007247200000000, -0.0012094600000000 ] - [ 0.0000380000000000, 0.0000068500000000, -0.0000768000000000 ] - [ 0.0004787100000000, 0.0032530200000000, 0.0000270200000000 ] - [ -0.0000197700000000, -0.0000423500000000, 0.0003878400000000 ] - [ 0.0000039200000000, -0.0000040800000000, 0.0001009600000000 ] - [ -0.0000040100000000, 0.0000028900000000, -0.0001435200000000 ] - [ -0.0000053400000000, -0.0000018800000000, -0.0001644300000000 ] - [ 0.0000478800000000, -0.0000708300000000, -0.0000945200000000 ] - [ -0.0000004500000000, -0.0000125900000000, 0.0001027100000000 ] - [ -0.0000054000000000, -0.0000583900000000, -0.0001008100000000 ] - [ -0.0000000300000000, 0.0000016900000000, -0.0001527100000000 ] - [ 0.0000027800000000, 0.0000001600000000, 0.0001056900000000 ] - [ -0.0006473900000000, 0.0002141600000000, 0.0001156200000000 ] - [ -0.0001558100000000, -0.0000252300000000, -0.0002318800000000 ] - [ 0.0008650300000000, -0.0011057500000000, -0.0015840500000000 ] - [ 0.0179000700000000, -0.0050777500000000, 0.0113737700000000 ] - [ 0.0004974700000000, -0.0011007800000000, 0.0012832200000000 ] - [ -0.0002514600000000, 0.0002701900000000, -0.0000399200000000 ] - [ -0.0001073300000000, -0.0001166800000000, 0.0002254800000000 ] - [ 0.0000808800000000, 0.0001449900000000, 0.0002526800000000 ] - [ 0.0001776600000000, -0.0000545600000000, -0.0000706600000000 ] - [ 0.0567427000000000, -0.0247672200000000, 0.0048081700000000 ] - [ 0.0034201700000000, -0.0007939700000000, 0.0007829400000000 ] - [ 0.0071434300000000, -0.0018568400000000, -0.0047361800000000 ] - [ -0.0000162100000000, -0.0000159400000000, -0.0001770100000000 ] - [ 0.0001195300000000, -0.0000173900000000, -0.0000533600000000 ] - [ -0.0000007200000000, -0.0000171300000000, -0.0001038200000000 ] - [ 0.0000124000000000, 0.0000022500000000, -0.0000779000000000 ] - [ 0.0000285000000000, -0.0000059300000000, -0.0000972200000000 ] - [ -0.0000154000000000, 0.0000053800000000, 0.0000902800000000 ] - [ 0.0000127000000000, -0.0000028300000000, 0.0000772300000000 ] - [ -0.0000052200000000, 0.0000090600000000, 0.0000865100000000 ] - [ 0.0000315000000000, -0.0000059500000000, -0.0001112700000000 ] - [ 0.0000409800000000, 0.0000018400000000, 0.0000731400000000 ] - [ 0.0000163500000000, -0.0000182200000000, 0.0000817700000000 ] - [ -0.0000057300000000, -0.0000237600000000, 0.0000717400000000 ] - [ -0.0000089000000000, 0.0000037800000000, -0.0000876800000000 ] - [ -0.0000083000000000, -0.0000050000000000, -0.0000878300000000 ] - [ 0.0000204800000000, 0.0000210400000000, -0.0001032300000000 ] - [ 0.0000143300000000, 0.0000018700000000, -0.0000964600000000 ] - [ 0.0000101900000000, 0.0000255300000000, -0.0000922500000000 ] - [ 0.0002617700000000, -0.0002478000000000, 0.0002973600000000 ] - [ -0.0000071200000000, -0.0000568900000000, -0.0001172700000000 ] - [ 0.0003642000000000, 0.0000217400000000, 0.0002819000000000 ] - [ -0.0000123800000000, -0.0000003900000000, -0.0000934300000000 ] - [ 0.0000101900000000, -0.0000010600000000, 0.0000913200000000 ] - [ 0.0000149100000000, 0.0000010000000000, 0.0000743600000000 ] - [ 0.0000001700000000, -0.0000145800000000, 0.0000896700000000 ]- atom: 11 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001347800000000, 0.0025240400000000, 0.0025682700000000 ] - [ -0.0045064100000000, 0.0004656900000000, -0.0026305500000000 ] - [ -0.0003155100000000, 0.0027719000000000, -0.0036873000000000 ] - [ 0.0000070800000000, -0.0000660100000000, -0.0000146500000000 ] - [ -0.0002856600000000, 0.0008600900000000, 0.0003941900000000 ] - [ -0.0002511000000000, -0.0004993800000000, 0.0001382200000000 ] - [ 0.0019431500000000, -0.0005983300000000, 0.0007450100000000 ] - [ -0.0024679200000000, -0.0027682700000000, 0.0039637100000000 ] - [ -0.0016310100000000, -0.0017867800000000, -0.0008894400000000 ] - [ 0.0000963300000000, -0.0002209500000000, 0.0004464900000000 ] - [ 0.1054988600000000, -0.0365728200000000, 0.0159051600000000 ] - [ 0.0012858500000000, -0.0003242300000000, -0.0003100900000000 ] - [ -0.0114326300000000, 0.0076999300000000, -0.0016809700000000 ] - [ 0.0001542600000000, -0.0000316100000000, -0.0000351400000000 ] - [ 0.0000338800000000, 0.0000856800000000, -0.0000772300000000 ] - [ -0.0002179300000000, -0.0000046400000000, -0.0003836100000000 ] - [ 0.0001018800000000, 0.0002300800000000, 0.0000487700000000 ] - [ 0.0000180300000000, -0.0001510700000000, 0.0000912300000000 ] - [ -0.0002034000000000, 0.0001071500000000, 0.0000561300000000 ] - [ 0.0027520100000000, -0.0023190800000000, 0.0010101000000000 ] - [ -0.0032387800000000, -0.0011242700000000, -0.0038024000000000 ] - [ 0.0001953300000000, 0.0007129400000000, -0.0004104000000000 ] - [ 0.0000032200000000, -0.0000011800000000, -0.0000815100000000 ] - [ 0.0000021400000000, -0.0000133600000000, 0.0000745200000000 ] - [ -0.0000025900000000, -0.0000053800000000, 0.0000849700000000 ] - [ 0.0000023400000000, -0.0000030600000000, -0.0001040400000000 ] - [ -0.0000595500000000, 0.0001180700000000, -0.0000163700000000 ] - [ -0.0000805800000000, -0.0001113600000000, -0.0000203900000000 ] - [ 0.0001301600000000, -0.0000090900000000, -0.0000121300000000 ] - [ 0.0000556700000000, -0.0000834300000000, -0.0000175000000000 ] - [ 0.0000508800000000, 0.0001013700000000, -0.0000098500000000 ] - [ -0.0000821800000000, -0.0000001400000000, -0.0000115200000000 ] - [ -0.0000144200000000, -0.0001768900000000, 0.0000527800000000 ] - [ 0.0001629300000000, 0.0000670800000000, 0.0000472800000000 ] - [ -0.0001412700000000, 0.0000915400000000, 0.0000462700000000 ] - [ 0.0001378500000000, -0.0000604000000000, -0.0000544100000000 ] - [ -0.0000122600000000, 0.0001210200000000, 0.0000050200000000 ] - [ -0.0001393100000000, -0.0001158100000000, -0.0000269600000000 ] - [ 0.0001298300000000, 0.0000998800000000, 0.0000564200000000 ] - [ 0.0000161600000000, -0.0001699500000000, 0.0000551400000000 ] - [ -0.0001529500000000, 0.0000704700000000, 0.0000555300000000 ] - [ 0.0001352200000000, -0.0001032800000000, -0.0000522200000000 ] - [ -0.0001519400000000, -0.0000682600000000, -0.0000539500000000 ] - [ 0.0000203600000000, 0.0001611800000000, -0.0000598200000000 ] - [ -0.0000006200000000, 0.0000034300000000, -0.0000872000000000 ] - [ -0.0000068500000000, -0.0000038400000000, 0.0000714200000000 ] - [ 0.0000046900000000, -0.0000093200000000, 0.0001162700000000 ] - [ -0.0000777500000000, -0.0000233200000000, -0.0001902900000000 ] - [ -0.0000133300000000, 0.0001065800000000, -0.0000196600000000 ] - [ -0.0000464900000000, -0.0001694200000000, 0.0000340100000000 ] - [ 0.0001497700000000, -0.0000221100000000, -0.0000107700000000 ] - [ 0.0000825900000000, -0.0001171000000000, -0.0000131900000000 ] - [ 0.0000534700000000, 0.0001251900000000, -0.0000144000000000 ] - [ -0.0001430400000000, -0.0000118700000000, -0.0000116600000000 ] - [ -0.0000108000000000, -0.0001770200000000, 0.0000592700000000 ] - [ 0.0001593900000000, 0.0000728400000000, 0.0000582400000000 ] - [ -0.0001361700000000, 0.0000975300000000, 0.0000554700000000 ] - [ 0.0001505200000000, -0.0000771900000000, -0.0000469700000000 ] - [ -0.0000172400000000, 0.0001757700000000, -0.0000463200000000 ] - [ -0.0001509500000000, -0.0001023000000000, -0.0000510700000000 ] - [ -0.0000218000000000, 0.0001553100000000, -0.0005718500000000 ] - [ 0.0000383100000000, -0.0001667100000000, 0.0001637800000000 ] - [ -0.0001684600000000, 0.0000665500000000, 0.0001127700000000 ] - [ 0.0001286300000000, -0.0000980000000000, -0.0000443500000000 ] - [ -0.0001547200000000, -0.0000647500000000, -0.0000444300000000 ] - [ -0.0000063500000000, 0.0001754600000000, -0.0000493800000000 ] - [ -0.0037004500000000, 0.0007180500000000, 0.0015584100000000 ] - [ -0.0000438500000000, -0.0000041100000000, -0.0001960700000000 ] - [ -0.0005201100000000, -0.0032130700000000, -0.0002733400000000 ] - [ -0.0000030700000000, 0.0000532800000000, -0.0001366700000000 ] - [ -0.0000044800000000, -0.0000027300000000, 0.0001585800000000 ] - [ -0.0000054100000000, 0.0000018600000000, -0.0001201800000000 ] - [ -0.0000034400000000, 0.0000055700000000, -0.0001050400000000 ] - [ -0.0000515600000000, 0.0000734400000000, 0.0003537300000000 ] - [ 0.0000068900000000, 0.0000039300000000, 0.0001648800000000 ] - [ 0.0000033600000000, 0.0000487300000000, -0.0001359400000000 ] - [ -0.0000057300000000, 0.0000009800000000, -0.0000967800000000 ] - [ -0.0000020000000000, -0.0000033200000000, 0.0001623800000000 ] - [ 0.0007278400000000, -0.0002530600000000, -0.0003946100000000 ] - [ 0.0001505700000000, 0.0000459800000000, 0.0000190200000000 ] - [ -0.0009786100000000, 0.0011093600000000, 0.0013308000000000 ] - [ -0.0178729800000000, 0.0050796800000000, -0.0115260900000000 ] - [ -0.0004694000000000, 0.0011053500000000, -0.0014623000000000 ] - [ 0.0002512400000000, -0.0001888200000000, 0.0002034900000000 ] - [ 0.0000442700000000, 0.0001872000000000, -0.0000365800000000 ] - [ -0.0000610300000000, -0.0001411700000000, -0.0000585100000000 ] - [ -0.0001710100000000, 0.0000081700000000, -0.0001161800000000 ] - [ -0.0535365900000000, 0.0233733900000000, -0.0046723700000000 ] - [ -0.0033638800000000, 0.0007550500000000, -0.0006268000000000 ] - [ -0.0072068600000000, 0.0022224900000000, 0.0049534200000000 ] - [ 0.0000857400000000, 0.0000708300000000, -0.0000563300000000 ] - [ -0.0001142600000000, 0.0000380200000000, -0.0001014700000000 ] - [ -0.0000372200000000, -0.0000239000000000, -0.0001165400000000 ] - [ 0.0000330800000000, -0.0000258100000000, -0.0000760400000000 ] - [ 0.0000479800000000, 0.0000207000000000, -0.0000984300000000 ] - [ 0.0000232200000000, 0.0000479000000000, 0.0001333900000000 ] - [ -0.0000409500000000, 0.0000073900000000, 0.0001170500000000 ] - [ 0.0000065000000000, -0.0000491800000000, 0.0001331900000000 ] - [ -0.0000923300000000, -0.0000135200000000, -0.0001348700000000 ] - [ -0.0000014100000000, -0.0000772500000000, 0.0001147000000000 ] - [ -0.0000023700000000, 0.0000449300000000, 0.0001268000000000 ] - [ 0.0000673200000000, -0.0000198800000000, 0.0000932700000000 ] - [ 0.0000310100000000, -0.0000034000000000, -0.0000921100000000 ] - [ -0.0000286100000000, 0.0000355400000000, -0.0000924800000000 ] - [ -0.0000804200000000, -0.0000351500000000, -0.0001130300000000 ] - [ 0.0000274100000000, -0.0000267100000000, -0.0000744700000000 ] - [ 0.0000453700000000, 0.0000221400000000, -0.0001016900000000 ] - [ -0.0002367900000000, 0.0002566600000000, -0.0000920000000000 ] - [ -0.0000661300000000, 0.0000340600000000, 0.0003681800000000 ] - [ -0.0003454100000000, -0.0000635300000000, -0.0000931400000000 ] - [ -0.0000388400000000, -0.0000446600000000, -0.0000992900000000 ] - [ -0.0000103400000000, -0.0000608100000000, 0.0001440700000000 ] - [ -0.0000094900000000, 0.0000339600000000, 0.0001575700000000 ] - [ 0.0000596200000000, 0.0000106100000000, 0.0001340200000000 ]- atom: 11 displacement: [ -0.0049999999952515, 0.0086602540405860, 0.0000000000000000 ] forces: - [ -0.0019740000000000, 0.0025139200000000, 0.0042800400000000 ] - [ -0.0026037000000000, 0.0002457100000000, -0.0013418000000000 ] - [ -0.0025406800000000, 0.0025107100000000, -0.0053040300000000 ] - [ -0.0000052600000000, -0.0000252500000000, 0.0000381300000000 ] - [ 0.0000373100000000, 0.0009634900000000, -0.0000984900000000 ] - [ -0.0003131800000000, -0.0004309900000000, 0.0000337400000000 ] - [ 0.0017737800000000, -0.0014812600000000, 0.0020724400000000 ] - [ 0.0009330100000000, -0.0023783500000000, 0.0007712000000000 ] - [ 0.0000063800000000, 0.0002791800000000, 0.0019741000000000 ] - [ -0.0009426100000000, 0.0022672900000000, -0.0014380400000000 ] - [ 0.0843734300000000, -0.1207396300000000, 0.0295163700000000 ] - [ -0.0026285100000000, 0.0114483300000000, -0.0024993100000000 ] - [ -0.0086346800000000, 0.0047742000000000, -0.0016888300000000 ] - [ 0.0001026600000000, 0.0000095900000000, -0.0000959900000000 ] - [ -0.0000344000000000, -0.0000586200000000, 0.0000016200000000 ] - [ -0.0009196300000000, -0.0004535100000000, -0.0006571300000000 ] - [ 0.0000863500000000, 0.0002521100000000, 0.0000736200000000 ] - [ -0.0000251400000000, -0.0001279900000000, 0.0000350000000000 ] - [ -0.0002034000000000, 0.0001111600000000, 0.0000508100000000 ] - [ 0.0038078500000000, 0.0006498600000000, -0.0025122100000000 ] - [ -0.0012849300000000, -0.0036852800000000, -0.0015650900000000 ] - [ -0.0003707900000000, 0.0006928700000000, -0.0005384100000000 ] - [ 0.0000148600000000, -0.0000041000000000, -0.0000838200000000 ] - [ -0.0000077400000000, -0.0000067300000000, 0.0000689900000000 ] - [ 0.0000072200000000, -0.0000126400000000, 0.0000835800000000 ] - [ 0.0000008900000000, 0.0000031500000000, -0.0001043800000000 ] - [ -0.0000489800000000, 0.0001104600000000, -0.0000222700000000 ] - [ -0.0000830900000000, -0.0001078200000000, -0.0000258400000000 ] - [ 0.0001140500000000, -0.0000001900000000, 0.0000004700000000 ] - [ 0.0000468400000000, -0.0000579600000000, -0.0000354600000000 ] - [ 0.0000196500000000, 0.0000465100000000, -0.0000165500000000 ] - [ -0.0000651200000000, -0.0000080900000000, -0.0000341700000000 ] - [ -0.0000181100000000, -0.0001627100000000, 0.0000462000000000 ] - [ 0.0001726100000000, 0.0000667600000000, 0.0000572300000000 ] - [ -0.0001609100000000, 0.0000838600000000, 0.0000590600000000 ] - [ 0.0001291600000000, -0.0000408100000000, -0.0000483300000000 ] - [ -0.0000576000000000, 0.0001244700000000, 0.0000911500000000 ] - [ -0.0001363300000000, -0.0001015200000000, -0.0000428000000000 ] - [ 0.0001363800000000, 0.0000979700000000, 0.0000595800000000 ] - [ 0.0000113900000000, -0.0001716100000000, 0.0000599200000000 ] - [ -0.0001510000000000, 0.0000678700000000, 0.0000581300000000 ] - [ 0.0001260700000000, -0.0001142100000000, -0.0000481300000000 ] - [ -0.0001395800000000, -0.0000730100000000, -0.0000563100000000 ] - [ 0.0000111400000000, 0.0001777100000000, -0.0000638200000000 ] - [ 0.0000101000000000, 0.0000042300000000, -0.0000889100000000 ] - [ -0.0000110400000000, -0.0000013100000000, 0.0000758100000000 ] - [ 0.0000044700000000, -0.0000073700000000, 0.0001355100000000 ] - [ -0.0001476400000000, -0.0000241700000000, -0.0002136300000000 ] - [ -0.0001057300000000, 0.0001806600000000, -0.0000377900000000 ] - [ -0.0000863700000000, -0.0000941200000000, -0.0000052100000000 ] - [ 0.0000893400000000, -0.0000394600000000, -0.0000031500000000 ] - [ 0.0000808100000000, -0.0001064100000000, -0.0000100500000000 ] - [ 0.0000395300000000, 0.0001145200000000, -0.0000159400000000 ] - [ -0.0001296800000000, -0.0000077400000000, -0.0000006100000000 ] - [ -0.0000085400000000, -0.0001643000000000, 0.0000663500000000 ] - [ 0.0001655900000000, 0.0000671200000000, 0.0000683600000000 ] - [ -0.0001480600000000, 0.0000959100000000, 0.0000726500000000 ] - [ 0.0001511100000000, -0.0000861400000000, -0.0000516900000000 ] - [ -0.0000165900000000, 0.0001827300000000, -0.0000500500000000 ] - [ -0.0001501200000000, -0.0000978700000000, -0.0000527400000000 ] - [ 0.0000385000000000, 0.0001048100000000, -0.0003514100000000 ] - [ 0.0000503500000000, -0.0001181300000000, 0.0001437500000000 ] - [ -0.0001736300000000, 0.0001245400000000, 0.0002752500000000 ] - [ 0.0001206700000000, -0.0001011500000000, -0.0000335400000000 ] - [ -0.0001489800000000, -0.0000695800000000, -0.0000378100000000 ] - [ -0.0000128500000000, 0.0001745100000000, -0.0000506700000000 ] - [ -0.0008936300000000, -0.0008503400000000, 0.0008402200000000 ] - [ 0.0000749100000000, -0.0001330600000000, -0.0000887800000000 ] - [ -0.0006142800000000, -0.0015328700000000, 0.0005118600000000 ] - [ -0.0000821800000000, 0.0000072300000000, 0.0000364000000000 ] - [ -0.0000168600000000, 0.0000056300000000, 0.0001607300000000 ] - [ 0.0000006800000000, 0.0000016700000000, -0.0001213500000000 ] - [ -0.0000086200000000, 0.0000139000000000, -0.0000944100000000 ] - [ -0.0000961600000000, 0.0000871100000000, 0.0004610100000000 ] - [ -0.0000023700000000, -0.0000077900000000, 0.0001836200000000 ] - [ 0.0000310900000000, 0.0000156300000000, -0.0000617100000000 ] - [ -0.0000162300000000, -0.0000002900000000, -0.0000887800000000 ] - [ 0.0000023200000000, -0.0000034800000000, 0.0001620200000000 ] - [ 0.0005652200000000, 0.0000964000000000, -0.0000293900000000 ] - [ 0.0011986500000000, 0.0001191100000000, -0.0009110600000000 ] - [ -0.0021010700000000, 0.0016082400000000, -0.0000508500000000 ] - [ -0.0130956600000000, 0.0206577200000000, -0.0208412700000000 ] - [ -0.0015749500000000, 0.0021657800000000, 0.0001120300000000 ] - [ 0.0001436200000000, -0.0000478600000000, -0.0000234400000000 ] - [ -0.0002216400000000, 0.0002437800000000, 0.0000227600000000 ] - [ 0.0001481600000000, -0.0002771100000000, -0.0000633600000000 ] - [ 0.0001872400000000, 0.0002704800000000, -0.0001948700000000 ] - [ -0.0391254000000000, 0.0220318900000000, -0.0000028700000000 ] - [ -0.0018513300000000, 0.0031263700000000, -0.0017092400000000 ] - [ -0.0105716700000000, 0.0549401400000000, 0.0003696900000000 ] - [ 0.0001137000000000, 0.0000400100000000, -0.0000495600000000 ] - [ -0.0000864500000000, 0.0000777900000000, -0.0000426800000000 ] - [ -0.0000343600000000, -0.0000438300000000, -0.0001387800000000 ] - [ 0.0000536400000000, -0.0000432600000000, -0.0000774000000000 ] - [ 0.0000731000000000, 0.0000149700000000, -0.0001106600000000 ] - [ 0.0000160900000000, 0.0000560500000000, 0.0001526600000000 ] - [ -0.0000538200000000, 0.0000119300000000, 0.0001325900000000 ] - [ 0.0000029100000000, -0.0000615500000000, 0.0001524600000000 ] - [ -0.0001019900000000, -0.0000137700000000, -0.0002016400000000 ] - [ 0.0000164100000000, -0.0001026500000000, 0.0001236900000000 ] - [ 0.0000009900000000, 0.0000705300000000, 0.0001631200000000 ] - [ 0.0000780900000000, -0.0000394800000000, 0.0000896900000000 ] - [ 0.0000449000000000, -0.0000056900000000, -0.0001027700000000 ] - [ -0.0000423900000000, 0.0000473800000000, -0.0000964300000000 ] - [ -0.0000584400000000, -0.0000187400000000, -0.0001098500000000 ] - [ 0.0000425600000000, -0.0000296500000000, -0.0000635900000000 ] - [ 0.0000688700000000, 0.0000245800000000, -0.0001174100000000 ] - [ -0.0001793700000000, 0.0001703900000000, -0.0000704500000000 ] - [ 0.0000367100000000, 0.0001734400000000, 0.0006824100000000 ] - [ -0.0002590000000000, -0.0001708700000000, -0.0002468900000000 ] - [ -0.0000504400000000, -0.0000526800000000, -0.0001024000000000 ] - [ 0.0000012000000000, -0.0000781300000000, 0.0001602400000000 ] - [ -0.0000114600000000, 0.0000434400000000, 0.0001960700000000 ] - [ 0.0000758400000000, 0.0000053600000000, 0.0001539300000000 ]- atom: 11 displacement: [ 0.0049999999952515, -0.0086602540405860, 0.0000000000000000 ] forces: - [ 0.0020551000000000, -0.0025416400000000, -0.0046372500000000 ] - [ 0.0025957900000000, -0.0002597700000000, 0.0015898200000000 ] - [ 0.0025569100000000, -0.0025436300000000, 0.0056034000000000 ] - [ -0.0000227200000000, 0.0000885700000000, -0.0002923100000000 ] - [ -0.0001723700000000, -0.0007577100000000, 0.0000654700000000 ] - [ 0.0002728300000000, 0.0001606100000000, 0.0000428000000000 ] - [ -0.0015398800000000, 0.0014511600000000, -0.0021589800000000 ] - [ -0.0009303800000000, 0.0021450700000000, -0.0006640900000000 ] - [ 0.0000521900000000, -0.0000161200000000, -0.0020499900000000 ] - [ 0.0006930800000000, -0.0022108400000000, 0.0014139200000000 ] - [ -0.0867823200000000, 0.1246272700000000, -0.0299067100000000 ] - [ 0.0029977200000000, -0.0116659900000000, 0.0025873400000000 ] - [ 0.0085575300000000, -0.0046724200000000, 0.0017278400000000 ] - [ 0.0001811700000000, -0.0000297800000000, 0.0000188100000000 ] - [ -0.0000246300000000, 0.0002889900000000, -0.0000785000000000 ] - [ 0.0006977200000000, 0.0002448100000000, 0.0005991600000000 ] - [ 0.0001687900000000, 0.0000140400000000, -0.0000123100000000 ] - [ -0.0000069300000000, -0.0001709800000000, 0.0000324900000000 ] - [ -0.0000658500000000, -0.0000545400000000, 0.0000393800000000 ] - [ -0.0036660700000000, -0.0008185300000000, 0.0024630800000000 ] - [ 0.0009369800000000, 0.0036452900000000, 0.0013893200000000 ] - [ 0.0004406100000000, -0.0004215700000000, 0.0003860300000000 ] - [ 0.0000136800000000, -0.0000171300000000, -0.0001497400000000 ] - [ 0.0000138700000000, 0.0000070700000000, 0.0001647100000000 ] - [ 0.0000158400000000, -0.0000093500000000, 0.0001517100000000 ] - [ 0.0000015100000000, 0.0000110000000000, -0.0001396100000000 ] - [ -0.0000689000000000, 0.0001009200000000, 0.0000101400000000 ] - [ -0.0000676500000000, -0.0001176900000000, 0.0000039700000000 ] - [ 0.0001086600000000, 0.0000157300000000, 0.0000316700000000 ] - [ 0.0000590600000000, -0.0001482800000000, 0.0000477800000000 ] - [ 0.0000721700000000, 0.0001718900000000, -0.0000159600000000 ] - [ -0.0002027300000000, 0.0000408200000000, 0.0000650000000000 ] - [ -0.0000601500000000, -0.0000980600000000, 0.0000271000000000 ] - [ 0.0001497600000000, 0.0000146800000000, 0.0000479600000000 ] - [ -0.0000989900000000, 0.0000845900000000, 0.0000560900000000 ] - [ 0.0001791100000000, -0.0000740400000000, -0.0001303700000000 ] - [ -0.0000104000000000, 0.0001305400000000, -0.0001531700000000 ] - [ -0.0001087700000000, -0.0001033200000000, -0.0000464300000000 ] - [ 0.0000876100000000, 0.0001077300000000, 0.0000459400000000 ] - [ 0.0000374200000000, -0.0001299200000000, 0.0000326400000000 ] - [ -0.0001277300000000, 0.0000186100000000, 0.0000333700000000 ] - [ 0.0000601900000000, -0.0001182600000000, -0.0000183000000000 ] - [ -0.0001159000000000, -0.0000300700000000, -0.0000311900000000 ] - [ 0.0000360200000000, 0.0001483200000000, -0.0000539400000000 ] - [ 0.0000212700000000, -0.0000084300000000, -0.0001423100000000 ] - [ -0.0000221500000000, 0.0000040300000000, 0.0001539600000000 ] - [ -0.0000045500000000, 0.0000121000000000, 0.0001367700000000 ] - [ 0.0001212900000000, 0.0000108400000000, -0.0000294300000000 ] - [ 0.0000183400000000, 0.0000041900000000, 0.0000603300000000 ] - [ -0.0000596100000000, -0.0000875300000000, 0.0000032900000000 ] - [ 0.0001443300000000, 0.0000372000000000, 0.0000491200000000 ] - [ 0.0000693200000000, -0.0001091900000000, 0.0000080300000000 ] - [ 0.0000386000000000, 0.0000914000000000, 0.0000044900000000 ] - [ -0.0001249400000000, 0.0000204800000000, 0.0000393600000000 ] - [ -0.0000502000000000, -0.0001040500000000, 0.0000533800000000 ] - [ 0.0001339800000000, -0.0000042300000000, 0.0000469800000000 ] - [ -0.0000999100000000, 0.0000933000000000, 0.0000541600000000 ] - [ 0.0001201500000000, -0.0000366100000000, -0.0000402700000000 ] - [ -0.0000542800000000, 0.0001378800000000, -0.0000314400000000 ] - [ -0.0000829400000000, -0.0001032900000000, -0.0000447400000000 ] - [ 0.0001289000000000, 0.0000867600000000, 0.0003991900000000 ] - [ 0.0000299300000000, -0.0001331000000000, -0.0000295800000000 ] - [ -0.0001312900000000, -0.0000643800000000, -0.0001523600000000 ] - [ 0.0000789000000000, -0.0000997400000000, -0.0000065800000000 ] - [ -0.0001338700000000, -0.0000390300000000, -0.0000224200000000 ] - [ 0.0000637500000000, 0.0001323700000000, -0.0000299500000000 ] - [ 0.0009045800000000, 0.0008412900000000, -0.0006281900000000 ] - [ -0.0000923800000000, 0.0000866000000000, -0.0002098200000000 ] - [ 0.0005489600000000, 0.0014650500000000, -0.0008064200000000 ] - [ 0.0000466900000000, 0.0000166800000000, 0.0002398700000000 ] - [ -0.0000154100000000, 0.0000062800000000, 0.0001127400000000 ] - [ 0.0000040700000000, 0.0000029000000000, -0.0001511800000000 ] - [ -0.0000187500000000, 0.0000027100000000, -0.0001727600000000 ] - [ 0.0001036200000000, -0.0000847600000000, -0.0002042400000000 ] - [ -0.0000190900000000, 0.0000041400000000, 0.0001285800000000 ] - [ -0.0000400900000000, -0.0000107500000000, -0.0001885500000000 ] - [ -0.0000107800000000, 0.0000033900000000, -0.0001491700000000 ] - [ 0.0000074400000000, -0.0000004500000000, 0.0001126200000000 ] - [ -0.0004574800000000, -0.0001813800000000, -0.0001892500000000 ] - [ -0.0012044600000000, -0.0000979000000000, 0.0006797300000000 ] - [ 0.0020068000000000, -0.0015959900000000, -0.0002677200000000 ] - [ 0.0132318500000000, -0.0207435800000000, 0.0210418800000000 ] - [ 0.0016110500000000, -0.0021727300000000, -0.0002817700000000 ] - [ -0.0001506100000000, 0.0001709900000000, 0.0001565100000000 ] - [ 0.0001430000000000, -0.0001110000000000, 0.0001545400000000 ] - [ -0.0001222600000000, 0.0003369100000000, 0.0002469200000000 ] - [ -0.0001605700000000, -0.0003556000000000, 0.0000138400000000 ] - [ 0.0408663400000000, -0.0226481400000000, 0.0001406200000000 ] - [ 0.0019300600000000, -0.0030933500000000, 0.0018303800000000 ] - [ 0.0109862400000000, -0.0577855600000000, -0.0002307500000000 ] - [ -0.0000390100000000, 0.0000747000000000, -0.0002205200000000 ] - [ 0.0001184900000000, -0.0000775400000000, -0.0000831900000000 ] - [ 0.0000253400000000, -0.0000357400000000, -0.0001011900000000 ] - [ 0.0000212200000000, 0.0000105200000000, -0.0000509800000000 ] - [ 0.0000523600000000, -0.0000417700000000, -0.0000843200000000 ] - [ -0.0000401000000000, -0.0000026200000000, 0.0000870900000000 ] - [ 0.0000235500000000, 0.0000006800000000, 0.0000632600000000 ] - [ -0.0000224100000000, 0.0000186400000000, 0.0000811700000000 ] - [ 0.0000065400000000, 0.0000153500000000, -0.0001102500000000 ] - [ 0.0000782500000000, 0.0000139600000000, 0.0000561900000000 ] - [ 0.0000334300000000, -0.0000399300000000, 0.0000929900000000 ] - [ -0.0000131200000000, -0.0000414800000000, 0.0000471700000000 ] - [ -0.0000280200000000, 0.0000046100000000, -0.0000766200000000 ] - [ -0.0000175900000000, -0.0000203000000000, -0.0000695300000000 ] - [ 0.0000035900000000, -0.0000002900000000, -0.0000951000000000 ] - [ 0.0000340600000000, 0.0000035000000000, -0.0000597000000000 ] - [ 0.0000250900000000, 0.0000146700000000, -0.0000358000000000 ] - [ 0.0002253200000000, -0.0001961400000000, 0.0002955000000000 ] - [ -0.0001042100000000, -0.0002344800000000, -0.0003820700000000 ] - [ 0.0002843100000000, 0.0001285300000000, 0.0004285400000000 ] - [ -0.0000163200000000, 0.0000105200000000, -0.0000798300000000 ] - [ 0.0000407800000000, 0.0000203200000000, 0.0001191300000000 ] - [ 0.0000512700000000, -0.0000090300000000, 0.0000931800000000 ] - [ -0.0000155900000000, -0.0000214300000000, 0.0000884000000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0020869500000000, 0.0025804500000000, -0.0003205500000000 ] - [ 0.0006268600000000, -0.0000270400000000, 0.0007146000000000 ] - [ 0.0054497200000000, -0.0066766100000000, 0.0099002700000000 ] - [ 0.0001014900000000, 0.0001418400000000, -0.0004134300000000 ] - [ -0.0001666100000000, 0.0001067800000000, -0.0003331800000000 ] - [ 0.0001817200000000, 0.0000092600000000, -0.0002349600000000 ] - [ -0.0023412400000000, 0.0027478800000000, 0.0041278100000000 ] - [ -0.0026282900000000, -0.0010566200000000, 0.0023511600000000 ] - [ 0.0008277900000000, 0.0013129000000000, 0.0003570700000000 ] - [ 0.0002411200000000, -0.0008321600000000, 0.0001899800000000 ] - [ -0.0162980000000000, 0.0255256100000000, -0.0824911100000000 ] - [ 0.0001544500000000, 0.0020361400000000, -0.0014935900000000 ] - [ -0.0026974000000000, 0.0011763700000000, -0.0015145600000000 ] - [ 0.0000912000000000, -0.0000034100000000, 0.0000401200000000 ] - [ -0.0000522100000000, 0.0001878300000000, -0.0000352100000000 ] - [ 0.0004987600000000, -0.0001392200000000, 0.0011553600000000 ] - [ 0.0005344700000000, -0.0003556600000000, 0.0000307200000000 ] - [ 0.0000838000000000, -0.0001241600000000, -0.0000694600000000 ] - [ 0.0000019500000000, -0.0001005400000000, 0.0000196300000000 ] - [ -0.0013751700000000, -0.0035965600000000, 0.0008705500000000 ] - [ 0.0033629900000000, 0.0007830800000000, 0.0008211900000000 ] - [ 0.0003709300000000, -0.0001840500000000, 0.0001189900000000 ] - [ 0.0000135900000000, -0.0000108300000000, -0.0000563200000000 ] - [ 0.0000429400000000, -0.0000098200000000, 0.0001317000000000 ] - [ 0.0000041500000000, -0.0000057500000000, 0.0001442100000000 ] - [ 0.0000073300000000, 0.0000064900000000, -0.0000521400000000 ] - [ -0.0000980300000000, 0.0000872200000000, 0.0000706200000000 ] - [ -0.0000370100000000, -0.0001330800000000, 0.0000628500000000 ] - [ 0.0001158600000000, 0.0000439200000000, 0.0000823800000000 ] - [ 0.0000247300000000, -0.0001962500000000, 0.0001091500000000 ] - [ 0.0001023100000000, 0.0001743200000000, 0.0000677800000000 ] - [ -0.0002409600000000, 0.0000512800000000, 0.0001217000000000 ] - [ -0.0000259200000000, -0.0001534500000000, 0.0000589600000000 ] - [ 0.0001671900000000, 0.0000606400000000, 0.0000632600000000 ] - [ -0.0001373000000000, 0.0000840000000000, 0.0000640400000000 ] - [ 0.0001864200000000, -0.0000977000000000, -0.0001614900000000 ] - [ 0.0000448500000000, 0.0002668500000000, -0.0000139900000000 ] - [ -0.0001600500000000, -0.0000911900000000, -0.0000868600000000 ] - [ 0.0001297500000000, 0.0001022300000000, 0.0000724300000000 ] - [ 0.0000157100000000, -0.0001681200000000, 0.0000554400000000 ] - [ -0.0001422900000000, 0.0000684900000000, 0.0000590000000000 ] - [ 0.0001149000000000, -0.0001073700000000, -0.0000285200000000 ] - [ -0.0001444300000000, -0.0000628900000000, -0.0000361700000000 ] - [ 0.0000217100000000, 0.0001685600000000, -0.0000553100000000 ] - [ 0.0000193300000000, -0.0000060800000000, -0.0000379300000000 ] - [ -0.0000184900000000, 0.0000012300000000, 0.0001421900000000 ] - [ -0.0000088900000000, 0.0000132600000000, 0.0001831300000000 ] - [ 0.0001267000000000, -0.0000309300000000, -0.0000498700000000 ] - [ 0.0000139500000000, 0.0000115100000000, -0.0000107500000000 ] - [ -0.0000358300000000, -0.0000923400000000, 0.0000681300000000 ] - [ 0.0001936200000000, 0.0000307700000000, 0.0000869900000000 ] - [ 0.0000471600000000, -0.0001274300000000, 0.0000653500000000 ] - [ 0.0000751500000000, 0.0000827100000000, 0.0000631600000000 ] - [ -0.0001279100000000, 0.0000507400000000, 0.0000924600000000 ] - [ -0.0000145300000000, -0.0001565300000000, 0.0000800000000000 ] - [ 0.0001632800000000, 0.0000560800000000, 0.0000676900000000 ] - [ -0.0001397400000000, 0.0000896600000000, 0.0000679100000000 ] - [ 0.0001405100000000, -0.0000727300000000, -0.0000362900000000 ] - [ -0.0000284200000000, 0.0001734700000000, -0.0000286600000000 ] - [ -0.0001303200000000, -0.0001042900000000, -0.0000477900000000 ] - [ 0.0000771000000000, 0.0000889800000000, 0.0000324200000000 ] - [ 0.0000749800000000, -0.0001671800000000, -0.0000392200000000 ] - [ -0.0001667500000000, 0.0000287400000000, 0.0000208500000000 ] - [ 0.0001186900000000, -0.0000950600000000, -0.0000163000000000 ] - [ -0.0001555500000000, -0.0000600700000000, -0.0000227800000000 ] - [ 0.0000276000000000, 0.0001566600000000, -0.0000087400000000 ] - [ -0.0030651900000000, 0.0002498100000000, 0.0020688000000000 ] - [ 0.0002805600000000, 0.0000420100000000, -0.0003089100000000 ] - [ -0.0002068300000000, 0.0003724700000000, -0.0006358700000000 ] - [ -0.0001396600000000, 0.0000624900000000, 0.0001111100000000 ] - [ -0.0000050400000000, 0.0000029600000000, 0.0000528400000000 ] - [ -0.0000003500000000, 0.0000054800000000, -0.0002236400000000 ] - [ -0.0000107100000000, 0.0000035900000000, -0.0002433300000000 ] - [ 0.0001318900000000, -0.0001024100000000, -0.0005033400000000 ] - [ -0.0000086500000000, 0.0000084200000000, 0.0000929100000000 ] - [ -0.0000131400000000, -0.0000055600000000, -0.0001416700000000 ] - [ -0.0000113500000000, 0.0000051300000000, -0.0002106700000000 ] - [ 0.0000086300000000, -0.0000006100000000, 0.0000535000000000 ] - [ 0.0007353700000000, -0.0005047900000000, -0.0007584900000000 ] - [ -0.0000442700000000, 0.0002096900000000, 0.0004215400000000 ] - [ -0.0008615900000000, -0.0010244900000000, 0.0018318100000000 ] - [ 0.0217863100000000, -0.0298743800000000, 0.0443454800000000 ] - [ 0.0009690000000000, 0.0007387100000000, 0.0016179200000000 ] - [ -0.0005527300000000, -0.0004496000000000, 0.0004709400000000 ] - [ 0.0000699600000000, 0.0000936000000000, 0.0002704200000000 ] - [ -0.0001861100000000, -0.0000038700000000, 0.0002774100000000 ] - [ -0.0000046400000000, -0.0002586800000000, 0.0002732200000000 ] - [ -0.0006499400000000, 0.0043241000000000, 0.0074871100000000 ] - [ -0.0000397400000000, -0.0003549600000000, -0.0009053700000000 ] - [ -0.0035148700000000, 0.0032626200000000, 0.0092432600000000 ] - [ 0.0001323100000000, -0.0000835600000000, -0.0003869500000000 ] - [ 0.0000543500000000, -0.0000361100000000, -0.0000942400000000 ] - [ -0.0000421200000000, -0.0000413300000000, -0.0001537200000000 ] - [ 0.0000427000000000, -0.0000138800000000, -0.0000983900000000 ] - [ 0.0000433500000000, 0.0000337800000000, -0.0001297800000000 ] - [ -0.0000079800000000, 0.0000391500000000, 0.0000846900000000 ] - [ -0.0000004900000000, -0.0000074100000000, 0.0000535900000000 ] - [ 0.0000076200000000, -0.0000167600000000, 0.0000795900000000 ] - [ -0.0000179800000000, -0.0000456200000000, -0.0001553700000000 ] - [ 0.0000318100000000, -0.0000151300000000, 0.0000608300000000 ] - [ 0.0000153300000000, -0.0000050300000000, 0.0000785100000000 ] - [ 0.0000159900000000, -0.0000261900000000, 0.0000394400000000 ] - [ 0.0000190600000000, -0.0000135000000000, -0.0001197500000000 ] - [ -0.0000206600000000, 0.0000351100000000, -0.0001202600000000 ] - [ -0.0000624200000000, -0.0000421100000000, -0.0001535900000000 ] - [ 0.0000588000000000, -0.0000212100000000, -0.0001088300000000 ] - [ 0.0000197900000000, 0.0000436600000000, -0.0001274400000000 ] - [ 0.0000256700000000, -0.0000363500000000, 0.0002630700000000 ] - [ -0.0003458100000000, -0.0000019400000000, 0.0006029100000000 ] - [ 0.0002312700000000, 0.0000557000000000, 0.0004165900000000 ] - [ -0.0000612200000000, -0.0000381300000000, -0.0001377700000000 ] - [ 0.0000019700000000, -0.0000348400000000, 0.0001044800000000 ] - [ 0.0000225300000000, 0.0000231500000000, 0.0000863600000000 ] - [ 0.0000307800000000, -0.0000140100000000, 0.0000929300000000 ]- atom: 11 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0021714200000000, -0.0026117500000000, 0.0000764000000000 ] - [ -0.0005803800000000, 0.0000156700000000, -0.0004418600000000 ] - [ -0.0054339200000000, 0.0066293300000000, -0.0096066500000000 ] - [ -0.0001355600000000, -0.0000709900000000, 0.0001948900000000 ] - [ 0.0000409600000000, 0.0000893100000000, 0.0003099000000000 ] - [ -0.0002132900000000, -0.0002845900000000, 0.0003258600000000 ] - [ 0.0026012800000000, -0.0028094700000000, -0.0042309300000000 ] - [ 0.0026831200000000, 0.0008345100000000, -0.0022713700000000 ] - [ -0.0007994400000000, -0.0011136400000000, -0.0004582200000000 ] - [ -0.0004667000000000, 0.0008399200000000, -0.0001715800000000 ] - [ 0.0155674100000000, -0.0247098100000000, 0.0803461900000000 ] - [ 0.0001555400000000, -0.0019453500000000, 0.0015483400000000 ] - [ 0.0023956800000000, -0.0009540700000000, 0.0015383200000000 ] - [ 0.0002108000000000, -0.0000260200000000, -0.0001229100000000 ] - [ 0.0000062100000000, 0.0000444500000000, -0.0000487000000000 ] - [ -0.0007398100000000, -0.0000694800000000, -0.0012678200000000 ] - [ -0.0002481500000000, 0.0006239900000000, 0.0000275000000000 ] - [ -0.0001368800000000, -0.0001814500000000, 0.0001394500000000 ] - [ -0.0002826900000000, 0.0001766700000000, 0.0000800900000000 ] - [ 0.0015403700000000, 0.0034117800000000, -0.0009049800000000 ] - [ -0.0036895400000000, -0.0008546500000000, -0.0009715500000000 ] - [ -0.0002956400000000, 0.0004540900000000, -0.0002564400000000 ] - [ 0.0000214400000000, -0.0000141800000000, -0.0001517800000000 ] - [ -0.0000285600000000, 0.0000107100000000, 0.0000755700000000 ] - [ 0.0000205700000000, -0.0000162500000000, 0.0000643800000000 ] - [ 0.0000007400000000, 0.0000097500000000, -0.0001710100000000 ] - [ -0.0000222500000000, 0.0001296600000000, -0.0000824700000000 ] - [ -0.0001160000000000, -0.0000952700000000, -0.0000907800000000 ] - [ 0.0001108200000000, -0.0000301100000000, -0.0000530200000000 ] - [ 0.0000827900000000, -0.0000095200000000, -0.0000959400000000 ] - [ -0.0000127200000000, 0.0000530700000000, -0.0001038100000000 ] - [ -0.0000335700000000, -0.0000149300000000, -0.0000881200000000 ] - [ -0.0000423600000000, -0.0001213200000000, 0.0000165800000000 ] - [ 0.0001717300000000, 0.0000415700000000, 0.0000424500000000 ] - [ -0.0001419100000000, 0.0000786000000000, 0.0000507200000000 ] - [ 0.0001381000000000, -0.0000357500000000, -0.0000284200000000 ] - [ -0.0000951900000000, -0.0000058300000000, -0.0000498900000000 ] - [ -0.0001084100000000, -0.0001179200000000, 0.0000000800000000 ] - [ 0.0001121100000000, 0.0001067500000000, 0.0000419100000000 ] - [ 0.0000265600000000, -0.0001493400000000, 0.0000329400000000 ] - [ -0.0001398100000000, 0.0000399800000000, 0.0000358900000000 ] - [ 0.0000900100000000, -0.0001216100000000, -0.0000374600000000 ] - [ -0.0001215500000000, -0.0000558700000000, -0.0000530200000000 ] - [ 0.0000148600000000, 0.0001762200000000, -0.0000738800000000 ] - [ 0.0000152000000000, 0.0000035800000000, -0.0001674300000000 ] - [ -0.0000171500000000, 0.0000003200000000, 0.0000641100000000 ] - [ 0.0000101800000000, -0.0000021600000000, 0.0000664500000000 ] - [ -0.0001679400000000, 0.0000131300000000, -0.0001742200000000 ] - [ -0.0000917500000000, 0.0001753800000000, 0.0000282000000000 ] - [ -0.0001084500000000, -0.0000917000000000, -0.0000707400000000 ] - [ 0.0000489400000000, -0.0000316100000000, -0.0000375500000000 ] - [ 0.0001102700000000, -0.0000917600000000, -0.0000766500000000 ] - [ 0.0000047000000000, 0.0001265100000000, -0.0000811100000000 ] - [ -0.0001283200000000, -0.0000319700000000, -0.0000539500000000 ] - [ -0.0000312700000000, -0.0001325100000000, 0.0000464200000000 ] - [ 0.0001471500000000, 0.0000253100000000, 0.0000460600000000 ] - [ -0.0001240300000000, 0.0000979000000000, 0.0000556400000000 ] - [ 0.0001343500000000, -0.0000654300000000, -0.0000577400000000 ] - [ -0.0000313100000000, 0.0001636400000000, -0.0000508700000000 ] - [ -0.0001181800000000, -0.0001013900000000, -0.0000589700000000 ] - [ 0.0001182700000000, 0.0001005400000000, 0.0000261800000000 ] - [ -0.0000084800000000, -0.0000877600000000, 0.0001605600000000 ] - [ -0.0001579800000000, 0.0000436800000000, 0.0001087100000000 ] - [ 0.0001030400000000, -0.0000973900000000, -0.0000304800000000 ] - [ -0.0001416500000000, -0.0000653900000000, -0.0000425800000000 ] - [ 0.0000171300000000, 0.0001622600000000, -0.0000751300000000 ] - [ 0.0030075600000000, -0.0002375300000000, -0.0018746800000000 ] - [ -0.0003108000000000, -0.0000871000000000, 0.0000141800000000 ] - [ 0.0001342100000000, -0.0004378400000000, 0.0003144700000000 ] - [ 0.0001070800000000, -0.0000255200000000, 0.0001741900000000 ] - [ -0.0000162500000000, 0.0000067800000000, 0.0002282900000000 ] - [ -0.0000005600000000, 0.0000016700000000, -0.0000523100000000 ] - [ -0.0000160300000000, 0.0000133100000000, -0.0000268100000000 ] - [ -0.0001243400000000, 0.0001136300000000, 0.0007672300000000 ] - [ -0.0000040700000000, -0.0000118800000000, 0.0002227100000000 ] - [ 0.0000115500000000, -0.0000007200000000, -0.0000953000000000 ] - [ -0.0000132800000000, 0.0000002400000000, -0.0000314100000000 ] - [ 0.0000057900000000, -0.0000016700000000, 0.0002305400000000 ] - [ -0.0006152800000000, 0.0004325800000000, 0.0005403600000000 ] - [ 0.0000216600000000, -0.0001990800000000, -0.0006537700000000 ] - [ 0.0008030200000000, 0.0009939600000000, -0.0021634900000000 ] - [ -0.0208142600000000, 0.0286929700000000, -0.0423124000000000 ] - [ -0.0009109000000000, -0.0007811700000000, -0.0018258400000000 ] - [ 0.0005743900000000, 0.0005932900000000, -0.0003267900000000 ] - [ -0.0001577400000000, 0.0000133500000000, -0.0000879800000000 ] - [ 0.0002141000000000, 0.0000312500000000, -0.0001041900000000 ] - [ 0.0000272000000000, 0.0002046400000000, -0.0004574500000000 ] - [ 0.0003472600000000, -0.0042857600000000, -0.0073423300000000 ] - [ 0.0000684200000000, 0.0004131200000000, 0.0010122900000000 ] - [ 0.0036684600000000, -0.0028758400000000, -0.0090464400000000 ] - [ -0.0000455200000000, 0.0001763200000000, 0.0001329700000000 ] - [ -0.0000203700000000, 0.0000170800000000, -0.0000247600000000 ] - [ 0.0000113400000000, -0.0000273500000000, -0.0000793100000000 ] - [ 0.0000090800000000, 0.0000081100000000, -0.0000136500000000 ] - [ 0.0000689600000000, -0.0000426400000000, -0.0000581000000000 ] - [ 0.0000035000000000, 0.0000229700000000, 0.0001395100000000 ] - [ -0.0000127500000000, 0.0000180200000000, 0.0001124700000000 ] - [ -0.0000207200000000, -0.0000322800000000, 0.0001334800000000 ] - [ -0.0000771600000000, 0.0000283200000000, -0.0001353100000000 ] - [ 0.0000473900000000, -0.0000710300000000, 0.0001182600000000 ] - [ 0.0000137000000000, 0.0000355100000000, 0.0001541000000000 ] - [ 0.0000389600000000, -0.0000380600000000, 0.0000961300000000 ] - [ -0.0000176400000000, 0.0000130100000000, -0.0000508700000000 ] - [ -0.0000297600000000, -0.0000215400000000, -0.0000455600000000 ] - [ -0.0000125100000000, 0.0000208700000000, -0.0000548800000000 ] - [ 0.0000021800000000, 0.0000050500000000, -0.0000126800000000 ] - [ 0.0000689700000000, 0.0000060500000000, -0.0000332200000000 ] - [ 0.0000174400000000, 0.0000049000000000, -0.0000550500000000 ] - [ 0.0002419100000000, -0.0000337200000000, -0.0003290300000000 ] - [ -0.0002111300000000, -0.0000868900000000, -0.0002398700000000 ] - [ -0.0000096000000000, -0.0000068500000000, -0.0000542600000000 ] - [ 0.0000280900000000, -0.0000353600000000, 0.0001539000000000 ] - [ 0.0000092700000000, 0.0000078100000000, 0.0001672800000000 ] - [ 0.0000282600000000, 0.0000049800000000, 0.0001356400000000 ]- atom: 67 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002495700000000, -0.0003323000000000, -0.0001356300000000 ] - [ -0.0015918900000000, -0.0000055900000000, 0.0001630100000000 ] - [ -0.0001337300000000, 0.0008069400000000, 0.0001266200000000 ] - [ -0.0003298100000000, -0.0000934000000000, -0.0001346500000000 ] - [ 0.0025199500000000, -0.0035796000000000, -0.0042191300000000 ] - [ 0.0021591200000000, 0.0042284900000000, -0.0030157500000000 ] - [ 0.0097085900000000, 0.0006702900000000, 0.0074246200000000 ] - [ 0.0001759900000000, -0.0001843600000000, -0.0002711400000000 ] - [ 0.0002711700000000, -0.0000023000000000, 0.0003218200000000 ] - [ 0.0000077100000000, -0.0001662500000000, -0.0000373300000000 ] - [ 0.0036706700000000, 0.0009087700000000, -0.0030441400000000 ] - [ 0.0001377700000000, -0.0013111200000000, 0.0013407600000000 ] - [ -0.0003905900000000, 0.0030278800000000, 0.0017415100000000 ] - [ 0.0001209400000000, -0.0000542300000000, -0.0000455300000000 ] - [ -0.0000392800000000, 0.0000780700000000, -0.0000168800000000 ] - [ -0.0001047200000000, -0.0001664100000000, -0.0000312300000000 ] - [ 0.0001300700000000, 0.0000833400000000, -0.0000673600000000 ] - [ 0.0000198700000000, -0.0000497700000000, 0.0001566700000000 ] - [ -0.0002231500000000, 0.0000117200000000, 0.0000140300000000 ] - [ -0.0009007800000000, -0.0024711300000000, 0.0004181000000000 ] - [ 0.0012318800000000, -0.0027141700000000, -0.0002868000000000 ] - [ 0.0005474100000000, -0.0002437300000000, -0.0002058800000000 ] - [ -0.0000169300000000, -0.0000273300000000, -0.0001318200000000 ] - [ 0.0000398300000000, 0.0000724800000000, 0.0001288300000000 ] - [ 0.0000031500000000, 0.0000052900000000, 0.0001307500000000 ] - [ 0.0000056500000000, 0.0000032300000000, -0.0001326200000000 ] - [ -0.0000689600000000, 0.0001064000000000, 0.0000042200000000 ] - [ -0.0000682100000000, -0.0001171500000000, -0.0000023500000000 ] - [ 0.0001239300000000, -0.0000057500000000, -0.0000079100000000 ] - [ 0.0000966400000000, -0.0000214800000000, -0.0000386200000000 ] - [ 0.0001107700000000, 0.0002235900000000, -0.0000039200000000 ] - [ -0.0000701900000000, 0.0000880600000000, 0.0000515000000000 ] - [ -0.0000618900000000, -0.0001219600000000, 0.0000350400000000 ] - [ 0.0001372100000000, 0.0000378200000000, 0.0000231700000000 ] - [ -0.0001016700000000, 0.0001015700000000, 0.0000434200000000 ] - [ 0.0001126900000000, 0.0000190700000000, 0.0001635400000000 ] - [ 0.0000043800000000, 0.0000107400000000, -0.0003282700000000 ] - [ -0.0002460500000000, -0.0002037300000000, 0.0000628700000000 ] - [ 0.0000976100000000, 0.0001093000000000, 0.0000434200000000 ] - [ 0.0000410000000000, -0.0001368300000000, 0.0000254200000000 ] - [ -0.0001321800000000, 0.0000318600000000, 0.0000321700000000 ] - [ 0.0000908300000000, -0.0000988100000000, -0.0000308900000000 ] - [ -0.0001382200000000, -0.0000210500000000, -0.0000211100000000 ] - [ 0.0000451500000000, 0.0001387700000000, -0.0000490900000000 ] - [ 0.0000100100000000, -0.0000039700000000, -0.0001230600000000 ] - [ -0.0000130500000000, -0.0000007500000000, 0.0001291600000000 ] - [ -0.0000064100000000, 0.0000089000000000, 0.0001398600000000 ] - [ 0.0000462000000000, -0.0000077100000000, -0.0001301700000000 ] - [ -0.0000788500000000, 0.0001241800000000, 0.0000124300000000 ] - [ -0.0000645100000000, -0.0001062500000000, 0.0000019100000000 ] - [ 0.0001080100000000, -0.0000081000000000, -0.0000021700000000 ] - [ 0.0000777200000000, -0.0001132600000000, -0.0000138900000000 ] - [ 0.0000572500000000, 0.0001116500000000, -0.0000058200000000 ] - [ -0.0001335200000000, 0.0000158200000000, 0.0000155000000000 ] - [ -0.0000411600000000, -0.0001366200000000, 0.0000443700000000 ] - [ 0.0001446500000000, 0.0000313200000000, 0.0000278100000000 ] - [ -0.0001038700000000, 0.0000963200000000, 0.0000267400000000 ] - [ 0.0001299100000000, -0.0000369800000000, -0.0000340100000000 ] - [ -0.0000437600000000, 0.0001431700000000, -0.0000271600000000 ] - [ -0.0000925700000000, -0.0001097400000000, -0.0000407200000000 ] - [ 0.0002140100000000, 0.0000772400000000, 0.0001789000000000 ] - [ 0.0000859800000000, -0.0000315800000000, -0.0000929000000000 ] - [ -0.0001629200000000, -0.0000176500000000, 0.0000073700000000 ] - [ 0.0000924000000000, -0.0000950000000000, -0.0000296500000000 ] - [ -0.0001472300000000, -0.0000339900000000, -0.0000321900000000 ] - [ 0.0000482000000000, 0.0001291500000000, -0.0000399800000000 ] - [ -0.0250047500000000, 0.0000557800000000, -0.0000549000000000 ] - [ -0.0023359200000000, -0.0000429000000000, -0.0001388100000000 ] - [ 0.0011762300000000, -0.0000017000000000, -0.0001231400000000 ] - [ 0.0000346600000000, -0.0000475400000000, 0.0001138200000000 ] - [ 0.0000080700000000, 0.0000046800000000, 0.0001163100000000 ] - [ -0.0000049900000000, 0.0000057500000000, -0.0001207900000000 ] - [ -0.0000127600000000, 0.0000049600000000, -0.0001197900000000 ] - [ 0.0000478200000000, -0.0000550100000000, 0.0001185500000000 ] - [ 0.0000053100000000, -0.0000097300000000, 0.0001243200000000 ] - [ 0.0000159200000000, -0.0000552600000000, -0.0001081600000000 ] - [ -0.0000061900000000, 0.0000050100000000, -0.0001166700000000 ] - [ 0.0000094400000000, -0.0000007100000000, 0.0001223900000000 ] - [ -0.0005403000000000, 0.0001595700000000, 0.0003325800000000 ] - [ 0.0003452700000000, 0.0003395100000000, -0.0003961600000000 ] - [ 0.0016071000000000, 0.0046228800000000, -0.0013858900000000 ] - [ 0.0053674400000000, -0.0007573300000000, 0.0007771700000000 ] - [ -0.0011921200000000, -0.0012929600000000, 0.0003286500000000 ] - [ 0.0010861400000000, 0.0013081400000000, 0.0020898300000000 ] - [ 0.0014158200000000, -0.0005427200000000, -0.0007183100000000 ] - [ -0.0003814100000000, 0.0000914200000000, -0.0010977200000000 ] - [ 0.0000185700000000, -0.0005686200000000, -0.0001737200000000 ] - [ 0.0025309100000000, -0.0002855000000000, 0.0019825500000000 ] - [ -0.0008923700000000, 0.0011413800000000, -0.0003270900000000 ] - [ -0.0003823700000000, -0.0025490900000000, -0.0014438400000000 ] - [ -0.0001130800000000, 0.0000343800000000, 0.0000689000000000 ] - [ -0.0001768600000000, -0.0000510700000000, -0.0004592600000000 ] - [ -0.0000101600000000, -0.0000276600000000, -0.0000777900000000 ] - [ 0.0000032600000000, -0.0000000800000000, -0.0000556600000000 ] - [ 0.0000241600000000, -0.0000155200000000, -0.0000967500000000 ] - [ -0.0000136000000000, 0.0000213600000000, 0.0000871300000000 ] - [ -0.0000092400000000, 0.0000071000000000, 0.0000639300000000 ] - [ -0.0000139600000000, -0.0000114000000000, 0.0000857500000000 ] - [ -0.0002278300000000, 0.0000250300000000, 0.0001392400000000 ] - [ 0.0000589000000000, -0.0000469200000000, 0.0000777600000000 ] - [ 0.0000332500000000, -0.0000062700000000, 0.0000653500000000 ] - [ 0.0000108800000000, -0.0000505400000000, 0.0001014200000000 ] - [ -0.0000124300000000, 0.0000049200000000, -0.0000977900000000 ] - [ -0.0000201300000000, -0.0000095900000000, -0.0000849200000000 ] - [ -0.0000030300000000, 0.0000031400000000, -0.0000895200000000 ] - [ 0.0000090800000000, 0.0000099800000000, -0.0000718600000000 ] - [ 0.0000224700000000, 0.0000222200000000, -0.0000915100000000 ] - [ 0.0000935200000000, -0.0001030500000000, 0.0001128300000000 ] - [ -0.0000427900000000, -0.0000301000000000, 0.0000397000000000 ] - [ 0.0000941200000000, 0.0000417500000000, 0.0001099500000000 ] - [ -0.0000229300000000, 0.0000053000000000, -0.0000908900000000 ] - [ 0.0000103000000000, -0.0000185500000000, 0.0000962500000000 ] - [ 0.0000112200000000, 0.0000039800000000, 0.0000853900000000 ] - [ 0.0000115700000000, -0.0000098000000000, 0.0000953900000000 ]- atom: 67 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002164800000000, 0.0003376100000000, -0.0001092600000000 ] - [ 0.0016308000000000, -0.0000086500000000, 0.0001387400000000 ] - [ 0.0001004000000000, -0.0007838900000000, 0.0000893100000000 ] - [ 0.0003027300000000, 0.0001251600000000, -0.0001014500000000 ] - [ -0.0026736900000000, 0.0038607600000000, 0.0042646500000000 ] - [ -0.0022172600000000, -0.0045478100000000, 0.0031104100000000 ] - [ -0.0091439800000000, -0.0006701600000000, -0.0072137700000000 ] - [ -0.0001129100000000, -0.0000511700000000, 0.0003299400000000 ] - [ -0.0001935700000000, 0.0002197800000000, -0.0003799300000000 ] - [ -0.0002488100000000, 0.0001805100000000, 0.0000518400000000 ] - [ -0.0035034300000000, -0.0012006100000000, 0.0030487200000000 ] - [ 0.0001567000000000, 0.0014157800000000, -0.0012877000000000 ] - [ 0.0001179300000000, -0.0029084700000000, -0.0017310500000000 ] - [ 0.0001720700000000, 0.0000169400000000, -0.0000369200000000 ] - [ -0.0000139600000000, 0.0001678100000000, -0.0000612500000000 ] - [ -0.0001202000000000, -0.0000527200000000, -0.0000298400000000 ] - [ 0.0001217100000000, 0.0001554400000000, 0.0001382000000000 ] - [ -0.0000196000000000, -0.0002459000000000, -0.0000785000000000 ] - [ -0.0000700100000000, 0.0000619000000000, 0.0000738100000000 ] - [ 0.0011368700000000, 0.0022752800000000, -0.0004614900000000 ] - [ -0.0017179700000000, 0.0026227000000000, 0.0001898300000000 ] - [ -0.0004660400000000, 0.0005493300000000, 0.0000895700000000 ] - [ 0.0000383300000000, 0.0000019500000000, -0.0000863500000000 ] - [ -0.0000363100000000, -0.0000661200000000, 0.0000863100000000 ] - [ 0.0000013500000000, -0.0000112600000000, 0.0000907000000000 ] - [ 0.0000035200000000, 0.0000020000000000, -0.0000953800000000 ] - [ -0.0000642300000000, 0.0001112300000000, -0.0000042200000000 ] - [ -0.0000741200000000, -0.0001099400000000, -0.0000095900000000 ] - [ 0.0001191700000000, 0.0000035000000000, 0.0000107200000000 ] - [ 0.0000232600000000, -0.0001898600000000, 0.0000438100000000 ] - [ -0.0000041000000000, 0.0000059100000000, -0.0000142000000000 ] - [ -0.0002056900000000, -0.0000623300000000, -0.0000240700000000 ] - [ -0.0000168900000000, -0.0001573900000000, 0.0000547000000000 ] - [ 0.0001892200000000, 0.0000567300000000, 0.0000626900000000 ] - [ -0.0001499500000000, 0.0000702000000000, 0.0000508700000000 ] - [ 0.0002010800000000, -0.0001394800000000, -0.0002996800000000 ] - [ -0.0000650300000000, 0.0002682600000000, 0.0002532700000000 ] - [ -0.0000060700000000, -0.0000012400000000, -0.0001438100000000 ] - [ 0.0001342200000000, 0.0000993400000000, 0.0000633800000000 ] - [ 0.0000133000000000, -0.0001725200000000, 0.0000570200000000 ] - [ -0.0001506500000000, 0.0000670600000000, 0.0000537900000000 ] - [ 0.0001178000000000, -0.0001130000000000, -0.0000370400000000 ] - [ -0.0001467800000000, -0.0000781200000000, -0.0000547200000000 ] - [ 0.0000094100000000, 0.0001781500000000, -0.0000696800000000 ] - [ 0.0000118200000000, -0.0000017400000000, -0.0000824500000000 ] - [ -0.0000162500000000, 0.0000013300000000, 0.0000880400000000 ] - [ 0.0000017200000000, 0.0000010200000000, 0.0001158600000000 ] - [ -0.0000671600000000, -0.0000043800000000, -0.0000931400000000 ] - [ -0.0000288700000000, 0.0000762900000000, 0.0000047300000000 ] - [ -0.0000741300000000, -0.0001013800000000, 0.0000058400000000 ] - [ 0.0001402600000000, 0.0000013800000000, 0.0000292700000000 ] - [ 0.0000754100000000, -0.0001105800000000, 0.0000012100000000 ] - [ 0.0000455500000000, 0.0001071300000000, -0.0000004600000000 ] - [ -0.0001320400000000, 0.0000012100000000, 0.0000157700000000 ] - [ -0.0000156500000000, -0.0001576700000000, 0.0000657000000000 ] - [ 0.0001618300000000, 0.0000557400000000, 0.0000635500000000 ] - [ -0.0001489000000000, 0.0000921900000000, 0.0000740400000000 ] - [ 0.0001458700000000, -0.0000848700000000, -0.0000492300000000 ] - [ -0.0000228400000000, 0.0001820500000000, -0.0000471000000000 ] - [ -0.0001439600000000, -0.0000993200000000, -0.0000555000000000 ] - [ -0.0000223300000000, 0.0001243500000000, -0.0001274900000000 ] - [ -0.0000181500000000, -0.0002307300000000, 0.0001862900000000 ] - [ -0.0001508600000000, 0.0000904100000000, 0.0000989500000000 ] - [ 0.0001187800000000, -0.0001004300000000, -0.0000265300000000 ] - [ -0.0001519200000000, -0.0000710400000000, -0.0000323500000000 ] - [ 0.0000101100000000, 0.0001753100000000, -0.0000490200000000 ] - [ 0.0246078500000000, 0.0000483900000000, -0.0000519600000000 ] - [ 0.0023170700000000, 0.0000161700000000, -0.0001663800000000 ] - [ -0.0012087000000000, -0.0000079600000000, -0.0001666100000000 ] - [ -0.0000607900000000, 0.0000733700000000, 0.0001432900000000 ] - [ -0.0000164900000000, -0.0000035900000000, 0.0001420900000000 ] - [ -0.0000033800000000, -0.0000002100000000, -0.0001408000000000 ] - [ -0.0000067300000000, 0.0000075700000000, -0.0001366300000000 ] - [ -0.0000434700000000, 0.0000626800000000, 0.0001339100000000 ] - [ -0.0000104300000000, 0.0000010900000000, 0.0001596800000000 ] - [ -0.0000221900000000, 0.0000423600000000, -0.0001254700000000 ] - [ -0.0000123900000000, 0.0000009700000000, -0.0001228200000000 ] - [ 0.0000006400000000, -0.0000043000000000, 0.0001428000000000 ] - [ 0.0006599100000000, -0.0002465100000000, -0.0005164100000000 ] - [ -0.0003644300000000, -0.0002859200000000, 0.0001685100000000 ] - [ -0.0017163900000000, -0.0046243100000000, 0.0010666000000000 ] - [ -0.0053137500000000, 0.0007918400000000, -0.0009970400000000 ] - [ 0.0011984900000000, 0.0013284700000000, -0.0005617900000000 ] - [ -0.0010570900000000, -0.0012127900000000, -0.0019193200000000 ] - [ -0.0014736100000000, 0.0006634000000000, 0.0009049900000000 ] - [ 0.0003919600000000, -0.0000683000000000, 0.0013113900000000 ] - [ -0.0000108300000000, 0.0004576800000000, 0.0000001100000000 ] - [ -0.0025662000000000, 0.0002465700000000, -0.0018212000000000 ] - [ 0.0009170100000000, -0.0010575900000000, 0.0004268200000000 ] - [ 0.0005171100000000, 0.0026211100000000, 0.0016330900000000 ] - [ 0.0001950900000000, 0.0000596900000000, -0.0003121600000000 ] - [ 0.0001843300000000, 0.0000853500000000, 0.0003230700000000 ] - [ -0.0000294800000000, -0.0000483500000000, -0.0001526700000000 ] - [ 0.0000601800000000, -0.0000350500000000, -0.0000676600000000 ] - [ 0.0000869700000000, 0.0000203900000000, -0.0001015100000000 ] - [ 0.0000065300000000, 0.0000517600000000, 0.0001299100000000 ] - [ -0.0000453900000000, 0.0000085900000000, 0.0001084200000000 ] - [ -0.0000004100000000, -0.0000538700000000, 0.0001319500000000 ] - [ 0.0001298000000000, -0.0000378100000000, -0.0004128900000000 ] - [ 0.0000121800000000, -0.0000522700000000, 0.0001105300000000 ] - [ -0.0000187500000000, 0.0000347300000000, 0.0001802800000000 ] - [ 0.0000577600000000, -0.0000232600000000, 0.0000514700000000 ] - [ 0.0000312600000000, -0.0000051000000000, -0.0001080600000000 ] - [ -0.0000412000000000, 0.0000380200000000, -0.0001018600000000 ] - [ -0.0000609800000000, -0.0000232600000000, -0.0001184200000000 ] - [ 0.0000605600000000, -0.0000410800000000, -0.0000677700000000 ] - [ 0.0000596000000000, 0.0000386100000000, -0.0000826100000000 ] - [ -0.0000168100000000, 0.0000786000000000, 0.0001162200000000 ] - [ -0.0000307500000000, -0.0000266300000000, 0.0002338800000000 ] - [ -0.0000593500000000, -0.0000888200000000, 0.0000660700000000 ] - [ -0.0000500600000000, -0.0000391700000000, -0.0001057300000000 ] - [ 0.0000105900000000, -0.0000578400000000, 0.0001600000000000 ] - [ 0.0000080700000000, 0.0000382500000000, 0.0001732100000000 ] - [ 0.0000566100000000, -0.0000006100000000, 0.0001311100000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0008124200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0195041100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018279800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000149200000000 ] - [ -0.0045574400000000, 0.0046357700000000, 0.0078843400000000 ] - [ -0.0017359800000000, -0.0062647500000000, 0.0078843400000000 ] - [ 0.0062934200000000, 0.0016289700000000, 0.0078843400000000 ] - [ -0.0004746500000000, -0.0007535900000000, 0.0005558600000000 ] - [ 0.0008899500000000, -0.0000342700000000, 0.0005558600000000 ] - [ -0.0004153000000000, 0.0007878500000000, 0.0005558600000000 ] - [ -0.0014227900000000, -0.0000502300000000, 0.0020161600000000 ] - [ 0.0007549000000000, -0.0012070600000000, 0.0020161600000000 ] - [ 0.0006678900000000, 0.0012572900000000, 0.0020161600000000 ] - [ 0.0001939600000000, -0.0000309900000000, -0.0000485000000000 ] - [ -0.0000701400000000, 0.0001834700000000, -0.0000485000000000 ] - [ -0.0001238200000000, -0.0001524800000000, -0.0000485000000000 ] - [ 0.0001381600000000, -0.0001483000000000, -0.0000037100000000 ] - [ -0.0001975100000000, -0.0000455000000000, -0.0000037100000000 ] - [ 0.0000593500000000, 0.0001938000000000, -0.0000037100000000 ] - [ 0.0007259600000000, -0.0006439300000000, -0.0004801200000000 ] - [ -0.0009206400000000, -0.0003067400000000, -0.0004801200000000 ] - [ 0.0001946800000000, 0.0009506700000000, -0.0004801200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009464700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000339700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002122700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005797200000000 ] - [ 0.0002237000000000, 0.0002536800000000, -0.0005975100000000 ] - [ -0.0003315500000000, 0.0000668900000000, -0.0005975100000000 ] - [ 0.0001078500000000, -0.0003205700000000, -0.0005975100000000 ] - [ 0.0004056600000000, -0.0000053400000000, -0.0005882600000000 ] - [ -0.0001982100000000, 0.0003539800000000, -0.0005882600000000 ] - [ -0.0002074500000000, -0.0003486500000000, -0.0005882600000000 ] - [ -0.0000828800000000, -0.0000762600000000, -0.0000578000000000 ] - [ 0.0001074800000000, -0.0000336400000000, -0.0000578000000000 ] - [ -0.0000246000000000, 0.0001099000000000, -0.0000578000000000 ] - [ 0.0002252400000000, -0.0000000400000000, -0.0001834300000000 ] - [ -0.0001125800000000, 0.0001950900000000, -0.0001834300000000 ] - [ -0.0001126600000000, -0.0001950400000000, -0.0001834300000000 ] - [ 0.0000390400000000, 0.0001134000000000, -0.0000758400000000 ] - [ 0.0000786900000000, -0.0000905100000000, -0.0000758400000000 ] - [ -0.0001177300000000, -0.0000228900000000, -0.0000758400000000 ] - [ 0.0000916900000000, -0.0000851800000000, -0.0001495600000000 ] - [ -0.0001196100000000, -0.0000368200000000, -0.0001495600000000 ] - [ 0.0000279200000000, 0.0001219900000000, -0.0001495600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005914200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002198400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002301200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005416000000000 ] - [ 0.0002057000000000, 0.0002239600000000, -0.0005545100000000 ] - [ -0.0002968100000000, 0.0000661600000000, -0.0005545100000000 ] - [ 0.0000911000000000, -0.0002901300000000, -0.0005545100000000 ] - [ 0.0003349900000000, 0.0000721700000000, -0.0005945600000000 ] - [ -0.0002299900000000, 0.0002540300000000, -0.0005945600000000 ] - [ -0.0001049900000000, -0.0003261900000000, -0.0005945600000000 ] - [ -0.0000862300000000, -0.0000840700000000, -0.0000597600000000 ] - [ 0.0001159200000000, -0.0000326500000000, -0.0000597600000000 ] - [ -0.0000296900000000, 0.0001167100000000, -0.0000597600000000 ] - [ 0.0001165900000000, -0.0000199700000000, -0.0001245900000000 ] - [ -0.0000410000000000, 0.0001109600000000, -0.0001245900000000 ] - [ -0.0000755900000000, -0.0000909900000000, -0.0001245900000000 ] - [ -0.0002689200000000, 0.0001656000000000, -0.0006042600000000 ] - [ 0.0002778700000000, 0.0001500900000000, -0.0006042600000000 ] - [ -0.0000089600000000, -0.0003156900000000, -0.0006042600000000 ] - [ 0.0000942800000000, -0.0000834600000000, -0.0001149500000000 ] - [ -0.0001194200000000, -0.0000399100000000, -0.0001149500000000 ] - [ 0.0000251400000000, 0.0001233800000000, -0.0001149500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0564814700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0109077500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0021026400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001111000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007693100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005591400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005167100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000940600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008048000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000209000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005921300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008317500000000 ] - [ 0.0021053100000000, -0.0003203600000000, 0.0016220300000000 ] - [ -0.0007752200000000, 0.0019834300000000, 0.0016220300000000 ] - [ -0.0011429300000000, -0.0001387600000000, -0.0035805600000000 ] - [ 0.0006916300000000, -0.0009204200000000, -0.0035805600000000 ] - [ 0.0004512900000000, 0.0010591800000000, -0.0035805600000000 ] - [ -0.0000317500000000, 0.0005642000000000, 0.0017181000000000 ] - [ -0.0004727400000000, -0.0003095900000000, 0.0017181000000000 ] - [ 0.0005044800000000, -0.0002546100000000, 0.0017181000000000 ] - [ -0.0013300900000000, -0.0016630700000000, 0.0016220300000000 ] - [ -0.0000572400000000, 0.0001141200000000, 0.0005011100000000 ] - [ 0.0001274600000000, -0.0000074900000000, 0.0005011100000000 ] - [ -0.0000702100000000, -0.0001066400000000, 0.0005011100000000 ] - [ -0.0003658700000000, 0.0000128000000000, 0.0000445100000000 ] - [ 0.0001718500000000, -0.0003232600000000, 0.0000445100000000 ] - [ 0.0001333900000000, 0.0001239400000000, 0.0002105000000000 ] - [ -0.0001740300000000, 0.0000535500000000, 0.0002105000000000 ] - [ 0.0000406400000000, -0.0001774900000000, 0.0002105000000000 ] - [ 0.0001192400000000, -0.0000000700000000, 0.0003517400000000 ] - [ -0.0000595600000000, 0.0001033000000000, 0.0003517400000000 ] - [ -0.0000596800000000, -0.0001032300000000, 0.0003517400000000 ] - [ 0.0001940200000000, 0.0003104600000000, 0.0000445100000000 ] - [ 0.0001652600000000, 0.0000522000000000, 0.0003158700000000 ] - [ -0.0000374200000000, -0.0001692200000000, 0.0003158700000000 ] - [ -0.0001278400000000, 0.0001170200000000, 0.0003158700000000 ] - [ -0.0001394500000000, 0.0001212000000000, 0.0002087400000000 ] - [ -0.0000352400000000, -0.0001813600000000, 0.0002087400000000 ] - [ 0.0001215300000000, 0.0001227600000000, 0.0002384500000000 ] - [ -0.0001670800000000, 0.0000438700000000, 0.0002384500000000 ] - [ 0.0000455500000000, -0.0001666300000000, 0.0002384500000000 ] - [ -0.0000036700000000, -0.0000557300000000, -0.0000138400000000 ] - [ 0.0000501000000000, 0.0000246900000000, -0.0000138400000000 ] - [ -0.0000464300000000, 0.0000310500000000, -0.0000138400000000 ] - [ 0.0001746800000000, 0.0000601700000000, 0.0002087400000000 ] - [ 0.0000688300000000, -0.0000865100000000, 0.0003551600000000 ] - [ -0.0001093300000000, -0.0000163500000000, 0.0003551600000000 ] - [ 0.0000405100000000, 0.0001028600000000, 0.0003551600000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0011367000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0199339800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015389500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003357800000000 ] - [ 0.0043071300000000, -0.0042242500000000, -0.0077069300000000 ] - [ 0.0015047400000000, 0.0058422100000000, -0.0077069300000000 ] - [ -0.0058118700000000, -0.0016179600000000, -0.0077069300000000 ] - [ 0.0005996300000000, 0.0005842100000000, -0.0005564800000000 ] - [ -0.0008057500000000, 0.0002271900000000, -0.0005564800000000 ] - [ 0.0002061200000000, -0.0008114000000000, -0.0005564800000000 ] - [ 0.0013573900000000, -0.0001767900000000, -0.0019140000000000 ] - [ -0.0005255900000000, 0.0012639300000000, -0.0019140000000000 ] - [ -0.0008318000000000, -0.0010871400000000, -0.0019140000000000 ] - [ 0.0000586200000000, -0.0000131900000000, 0.0000008200000000 ] - [ -0.0000178900000000, 0.0000573600000000, 0.0000008200000000 ] - [ -0.0000407300000000, -0.0000441700000000, 0.0000008200000000 ] - [ -0.0000237500000000, 0.0003591700000000, 0.0000633500000000 ] - [ 0.0003229300000000, -0.0001590200000000, 0.0000633500000000 ] - [ -0.0002991800000000, -0.0002001500000000, 0.0000633500000000 ] - [ -0.0005454800000000, 0.0004407500000000, 0.0004692500000000 ] - [ 0.0006544400000000, 0.0002520200000000, 0.0004692500000000 ] - [ -0.0001089600000000, -0.0006927700000000, 0.0004692500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006017700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003328000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005095000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002428600000000 ] - [ -0.0003374700000000, -0.0000739500000000, 0.0005647600000000 ] - [ 0.0002327800000000, -0.0002552800000000, 0.0005647600000000 ] - [ 0.0001046900000000, 0.0003292300000000, 0.0005647600000000 ] - [ -0.0003004500000000, -0.0001760600000000, 0.0005728700000000 ] - [ 0.0003026900000000, -0.0001721600000000, 0.0005728700000000 ] - [ -0.0000022500000000, 0.0003482200000000, 0.0005728700000000 ] - [ -0.0000230600000000, -0.0001503200000000, 0.0000679000000000 ] - [ 0.0001417100000000, 0.0000551900000000, 0.0000679000000000 ] - [ -0.0001186500000000, 0.0000951300000000, 0.0000679000000000 ] - [ 0.0000203700000000, -0.0000130800000000, 0.0001280100000000 ] - [ 0.0000011400000000, 0.0000241900000000, 0.0001280100000000 ] - [ -0.0000215200000000, -0.0000111000000000, 0.0001280100000000 ] - [ 0.0001292900000000, 0.0000866500000000, 0.0001055600000000 ] - [ 0.0000104000000000, -0.0001552900000000, 0.0001055600000000 ] - [ -0.0001396900000000, 0.0000686400000000, 0.0001055600000000 ] - [ 0.0000398700000000, -0.0001229000000000, 0.0000440000000000 ] - [ -0.0001263700000000, 0.0000269200000000, 0.0000440000000000 ] - [ 0.0000865000000000, 0.0000959800000000, 0.0000440000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002618500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005042900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004983700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002565700000000 ] - [ -0.0003037600000000, -0.0000125000000000, 0.0005455200000000 ] - [ 0.0001627100000000, -0.0002568100000000, 0.0005455200000000 ] - [ 0.0001410500000000, 0.0002693200000000, 0.0005455200000000 ] - [ -0.0002179900000000, -0.0002535600000000, 0.0005787300000000 ] - [ 0.0003285800000000, -0.0000620100000000, 0.0005787300000000 ] - [ -0.0001105900000000, 0.0003155700000000, 0.0005787300000000 ] - [ -0.0000144700000000, -0.0001509700000000, 0.0001359900000000 ] - [ 0.0001379800000000, 0.0000629500000000, 0.0001359900000000 ] - [ -0.0001235100000000, 0.0000880200000000, 0.0001359900000000 ] - [ 0.0001387300000000, -0.0000202600000000, 0.0000320500000000 ] - [ -0.0000518200000000, 0.0001302700000000, 0.0000320500000000 ] - [ -0.0000869100000000, -0.0001100100000000, 0.0000320500000000 ] - [ 0.0004263100000000, 0.0000417500000000, 0.0006784400000000 ] - [ -0.0001770000000000, -0.0003900700000000, 0.0006784400000000 ] - [ -0.0002493100000000, 0.0003483200000000, 0.0006784400000000 ] - [ 0.0000861400000000, -0.0001140600000000, 0.0000697900000000 ] - [ -0.0001418500000000, -0.0000175700000000, 0.0000697900000000 ] - [ 0.0000557100000000, 0.0001316300000000, 0.0000697900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0570518200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0110316200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018918600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001917400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005667800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008933400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008563100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001640700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005202200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002766900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008751500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005905000000000 ] - [ -0.0021258400000000, 0.0003334400000000, -0.0018198100000000 ] - [ 0.0007741500000000, -0.0020077500000000, -0.0018198100000000 ] - [ 0.0011780000000000, 0.0001567000000000, 0.0034620700000000 ] - [ -0.0007247100000000, 0.0009418300000000, 0.0034620700000000 ] - [ -0.0004532900000000, -0.0010985300000000, 0.0034620700000000 ] - [ 0.0000026100000000, -0.0006436500000000, -0.0015290700000000 ] - [ 0.0005561100000000, 0.0003240900000000, -0.0015290700000000 ] - [ -0.0005587200000000, 0.0003195600000000, -0.0015290700000000 ] - [ 0.0013516900000000, 0.0016743100000000, -0.0018198100000000 ] - [ 0.0000642000000000, -0.0000721300000000, -0.0003097800000000 ] - [ -0.0000945600000000, -0.0000195300000000, -0.0003097800000000 ] - [ 0.0000303700000000, 0.0000916600000000, -0.0003097800000000 ] - [ 0.0003412700000000, 0.0000014000000000, -0.0001774000000000 ] - [ -0.0001718500000000, 0.0002948500000000, -0.0001774000000000 ] - [ -0.0000927200000000, -0.0001100000000000, -0.0003739800000000 ] - [ 0.0001416200000000, -0.0000253000000000, -0.0003739800000000 ] - [ -0.0000489000000000, 0.0001353000000000, -0.0003739800000000 ] - [ -0.0001529000000000, -0.0000339900000000, -0.0002109100000000 ] - [ 0.0001058800000000, -0.0001154200000000, -0.0002109100000000 ] - [ 0.0000470100000000, 0.0001494100000000, -0.0002109100000000 ] - [ -0.0001694200000000, -0.0002962500000000, -0.0001774000000000 ] - [ -0.0001397900000000, 0.0000219300000000, -0.0001949900000000 ] - [ 0.0000888900000000, 0.0001101000000000, -0.0001949900000000 ] - [ 0.0000509100000000, -0.0001320300000000, -0.0001949900000000 ] - [ 0.0001223800000000, -0.0001089100000000, -0.0003711600000000 ] - [ 0.0000331300000000, 0.0001604400000000, -0.0003711600000000 ] - [ -0.0001156700000000, -0.0001152100000000, -0.0003433200000000 ] - [ 0.0001576100000000, -0.0000425700000000, -0.0003433200000000 ] - [ -0.0000419400000000, 0.0001577800000000, -0.0003433200000000 ] - [ -0.0000017400000000, 0.0000525100000000, 0.0001820900000000 ] - [ -0.0000446100000000, -0.0000277600000000, 0.0001820900000000 ] - [ 0.0000463400000000, -0.0000247500000000, 0.0001820900000000 ] - [ -0.0001555100000000, -0.0000515300000000, -0.0003711600000000 ] - [ -0.0000444600000000, 0.0001618300000000, -0.0001772000000000 ] - [ 0.0001623800000000, -0.0000424100000000, -0.0001772000000000 ] - [ -0.0001179200000000, -0.0001194200000000, -0.0001772000000000 ]- atom: 79 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003839400000000, -0.0005899200000000, 0.0002543100000000 ] - [ 0.0359112400000000, -0.0022589300000000, 0.0299379100000000 ] - [ -0.0000359100000000, 0.0001111600000000, 0.0000573400000000 ] - [ -0.0000054500000000, -0.0000197800000000, 0.0000780900000000 ] - [ 0.0000952000000000, -0.0001382200000000, -0.0001254500000000 ] - [ 0.0002537500000000, 0.0001624600000000, 0.0000915900000000 ] - [ -0.0001981600000000, 0.0001514300000000, -0.0000063600000000 ] - [ 0.0340826300000000, -0.0043807300000000, -0.0168288500000000 ] - [ -0.0007021200000000, -0.0008435400000000, 0.0004736200000000 ] - [ 0.0000434200000000, 0.0020296900000000, -0.0006172600000000 ] - [ -0.0006794200000000, 0.0000212700000000, 0.0007010800000000 ] - [ 0.0005686000000000, 0.0002078100000000, 0.0002224800000000 ] - [ -0.0006333100000000, 0.0003369000000000, 0.0001956700000000 ] - [ 0.0061724000000000, 0.0043363000000000, 0.0034462300000000 ] - [ 0.0071720100000000, 0.0084600400000000, 0.0035614000000000 ] - [ 0.0035709800000000, -0.0007506500000000, 0.0002714600000000 ] - [ 0.0001300800000000, 0.0001282800000000, 0.0000483200000000 ] - [ 0.0000189200000000, -0.0001601500000000, 0.0000528600000000 ] - [ -0.0001348000000000, 0.0000425600000000, 0.0000338500000000 ] - [ -0.0002070700000000, -0.0000005500000000, 0.0000633000000000 ] - [ -0.0001121600000000, -0.0001233400000000, 0.0006712100000000 ] - [ -0.0000491000000000, -0.0001066200000000, 0.0000719200000000 ] - [ 0.0000071500000000, -0.0000203600000000, -0.0000615300000000 ] - [ 0.0000072500000000, 0.0000194300000000, 0.0001916300000000 ] - [ 0.0000074900000000, -0.0000071000000000, 0.0001897700000000 ] - [ 0.0000097000000000, 0.0000050800000000, -0.0000551000000000 ] - [ -0.0001244300000000, 0.0000956000000000, 0.0000976000000000 ] - [ -0.0000332200000000, -0.0001524600000000, 0.0000872600000000 ] - [ 0.0001303100000000, 0.0000582200000000, 0.0001000400000000 ] - [ 0.0000195700000000, -0.0001316300000000, 0.0000965200000000 ] - [ 0.0000984000000000, 0.0000942800000000, 0.0000823300000000 ] - [ -0.0001515800000000, 0.0000615000000000, 0.0001042300000000 ] - [ -0.0000572800000000, -0.0001279700000000, 0.0000412700000000 ] - [ 0.0001586100000000, 0.0000446900000000, 0.0000555300000000 ] - [ -0.0001154500000000, 0.0000814000000000, 0.0000619100000000 ] - [ 0.0001541900000000, -0.0000150700000000, -0.0000337100000000 ] - [ -0.0000594100000000, 0.0001094800000000, -0.0000037000000000 ] - [ -0.0000980300000000, -0.0001077900000000, -0.0000027100000000 ] - [ 0.0001122200000000, 0.0001050800000000, 0.0000693600000000 ] - [ 0.0000336000000000, -0.0001528800000000, 0.0000394900000000 ] - [ -0.0001342600000000, 0.0000447100000000, 0.0000452600000000 ] - [ 0.0000790400000000, -0.0001171800000000, -0.0000163100000000 ] - [ -0.0001295000000000, -0.0000241700000000, -0.0000120800000000 ] - [ 0.0000382900000000, 0.0001524500000000, -0.0000421200000000 ] - [ -0.0000233700000000, 0.0000917500000000, -0.0002092300000000 ] - [ -0.0000299000000000, 0.0000006200000000, 0.0002238500000000 ] - [ 0.0001851800000000, -0.0000615200000000, -0.0001009300000000 ] - [ -0.0007641600000000, 0.0005831200000000, -0.0004230100000000 ] - [ 0.0005012000000000, -0.0001496900000000, 0.0004844900000000 ] - [ -0.0006434900000000, -0.0004746600000000, -0.0000641800000000 ] - [ 0.0001059700000000, 0.0006937700000000, 0.0006452100000000 ] - [ 0.0000562500000000, -0.0001600300000000, 0.0000731900000000 ] - [ 0.0001312200000000, 0.0000667100000000, 0.0001185000000000 ] - [ -0.0000636300000000, 0.0000146600000000, 0.0000991000000000 ] - [ -0.0000621500000000, -0.0000983300000000, 0.0001206400000000 ] - [ 0.0001521800000000, 0.0000249200000000, 0.0000435000000000 ] - [ -0.0000372700000000, 0.0001326200000000, -0.0000024800000000 ] - [ 0.0001191500000000, -0.0000375300000000, -0.0000259100000000 ] - [ -0.0000532900000000, 0.0001511000000000, -0.0000200700000000 ] - [ -0.0000885000000000, -0.0001071100000000, -0.0000408600000000 ] - [ 0.0245392600000000, -0.0011369300000000, 0.0357154600000000 ] - [ 0.0009414800000000, 0.0016954200000000, 0.0008800000000000 ] - [ 0.0001914000000000, -0.0009822200000000, 0.0012064800000000 ] - [ 0.0001337700000000, 0.0000539000000000, -0.0000653100000000 ] - [ -0.0001971100000000, 0.0000229000000000, -0.0000043600000000 ] - [ 0.0000310200000000, 0.0002663300000000, -0.0003172500000000 ] - [ -0.0005552700000000, 0.0001974300000000, 0.0022441200000000 ] - [ -0.0000021600000000, -0.0000245800000000, -0.0000684700000000 ] - [ 0.0013798700000000, -0.0011098700000000, -0.0006458100000000 ] - [ 0.0015862500000000, -0.0028758200000000, 0.0012945500000000 ] - [ -0.0000050500000000, 0.0000018700000000, 0.0000045500000000 ] - [ -0.0000021600000000, 0.0000074400000000, -0.0002130100000000 ] - [ -0.0000068900000000, 0.0000085700000000, -0.0002236300000000 ] - [ 0.0000037700000000, 0.0000198700000000, 0.0000144300000000 ] - [ -0.0001297000000000, 0.0000204500000000, -0.0002058700000000 ] - [ -0.0003762000000000, 0.0014148200000000, -0.0000492000000000 ] - [ -0.0000367100000000, 0.0000274500000000, -0.0000702000000000 ] - [ -0.0000018200000000, -0.0000105900000000, 0.0000148700000000 ] - [ -0.3253286800000000, 0.0014749000000000, -0.0151580000000000 ] - [ 0.0738378000000000, -0.0410959100000000, -0.0076657400000000 ] - [ -0.0010444100000000, 0.0004768000000000, -0.0001585600000000 ] - [ 0.0002819400000000, -0.0005859500000000, 0.0000930700000000 ] - [ 0.0006129800000000, 0.0001916400000000, -0.0002794700000000 ] - [ -0.0000286800000000, 0.0001800700000000, 0.0000364800000000 ] - [ -0.0001328400000000, -0.0000585400000000, 0.0000769600000000 ] - [ 0.0000982800000000, -0.0000393000000000, 0.0000178500000000 ] - [ 0.0949843800000000, 0.0291323200000000, -0.0059115700000000 ] - [ 0.0036219200000000, 0.0026834700000000, -0.0021641500000000 ] - [ -0.0011241500000000, -0.0000896100000000, 0.0000880000000000 ] - [ 0.0012227900000000, -0.0005006300000000, -0.0002151300000000 ] - [ 0.0000336700000000, 0.0000271600000000, -0.0001296100000000 ] - [ 0.0000615300000000, 0.0000063400000000, -0.0001367700000000 ] - [ -0.0000129000000000, -0.0000595800000000, -0.0001403400000000 ] - [ 0.0000386000000000, -0.0000141200000000, -0.0000980600000000 ] - [ 0.0000297000000000, 0.0000026500000000, -0.0001340500000000 ] - [ -0.0000348100000000, 0.0000250600000000, 0.0000486600000000 ] - [ 0.0000009600000000, -0.0000106800000000, 0.0000103100000000 ] - [ -0.0000091600000000, -0.0000009600000000, 0.0000359800000000 ] - [ -0.0000562100000000, 0.0000147000000000, -0.0001555600000000 ] - [ 0.0000303900000000, -0.0000071400000000, 0.0000251800000000 ] - [ 0.0000250100000000, -0.0000054000000000, 0.0000635300000000 ] - [ -0.0000002800000000, -0.0000538800000000, 0.0000226200000000 ] - [ -0.0000200300000000, -0.0000197400000000, -0.0001428900000000 ] - [ -0.0000063900000000, 0.0000105200000000, -0.0001372000000000 ] - [ -0.0010467800000000, 0.0000286500000000, 0.0000549300000000 ] - [ 0.0003321800000000, -0.0006089200000000, -0.0003078200000000 ] - [ 0.0002249400000000, 0.0004415300000000, -0.0002682600000000 ] - [ 0.0153107500000000, -0.0029259200000000, -0.0078348800000000 ] - [ 0.0035808400000000, -0.0005601400000000, -0.0025759300000000 ] - [ 0.0227029500000000, 0.0071536000000000, -0.0214669600000000 ] - [ -0.0000243900000000, 0.0000229000000000, -0.0001301100000000 ] - [ 0.0000812800000000, 0.0000111800000000, 0.0000561400000000 ] - [ -0.0000667800000000, -0.0001189700000000, 0.0002613400000000 ] - [ 0.0000140400000000, -0.0000257600000000, 0.0001971800000000 ]- atom: 79 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004029800000000, 0.0006142900000000, -0.0005046900000000 ] - [ -0.0345256600000000, 0.0019859300000000, -0.0277875300000000 ] - [ 0.0000134200000000, -0.0000827200000000, 0.0002000800000000 ] - [ -0.0000330200000000, 0.0000920500000000, -0.0003296300000000 ] - [ -0.0002110100000000, 0.0003130500000000, 0.0001003100000000 ] - [ -0.0002930200000000, -0.0004330500000000, -0.0000126400000000 ] - [ 0.0004282500000000, -0.0002044300000000, -0.0000994800000000 ] - [ -0.0349255600000000, 0.0042255200000000, 0.0178606100000000 ] - [ 0.0007329200000000, 0.0010448300000000, -0.0005654900000000 ] - [ -0.0003187600000000, -0.0019872100000000, 0.0007028800000000 ] - [ 0.0006405400000000, -0.0002931300000000, -0.0006085800000000 ] - [ -0.0002852400000000, -0.0002039900000000, -0.0001826900000000 ] - [ 0.0004419100000000, -0.0001538400000000, -0.0001678900000000 ] - [ -0.0060253500000000, -0.0041299800000000, -0.0035657100000000 ] - [ -0.0072518200000000, -0.0081877500000000, -0.0036533500000000 ] - [ -0.0036148900000000, 0.0005202200000000, -0.0003575900000000 ] - [ 0.0001167200000000, 0.0001405300000000, -0.0000010800000000 ] - [ -0.0000564400000000, -0.0001207300000000, 0.0000204700000000 ] - [ -0.0001357200000000, -0.0000004700000000, 0.0000678300000000 ] - [ 0.0003729900000000, -0.0001540500000000, -0.0001154800000000 ] - [ -0.0002123900000000, 0.0000512700000000, -0.0008201600000000 ] - [ 0.0001557200000000, 0.0003574400000000, -0.0002048500000000 ] - [ 0.0000153200000000, -0.0000200200000000, -0.0001818600000000 ] - [ 0.0000201900000000, -0.0000197600000000, 0.0000611200000000 ] - [ 0.0000174500000000, -0.0000021800000000, 0.0000645000000000 ] - [ 0.0000057100000000, 0.0000161900000000, -0.0001932100000000 ] - [ -0.0000169900000000, 0.0001017600000000, -0.0000894900000000 ] - [ -0.0001107300000000, -0.0000805800000000, -0.0001039400000000 ] - [ 0.0000846300000000, -0.0000499500000000, -0.0000878500000000 ] - [ 0.0000684400000000, -0.0000556100000000, -0.0000777600000000 ] - [ -0.0000082600000000, 0.0001332600000000, -0.0001246800000000 ] - [ -0.0001194100000000, -0.0000207800000000, -0.0000662000000000 ] - [ -0.0000463100000000, -0.0001247400000000, 0.0000277300000000 ] - [ 0.0001631500000000, 0.0000338300000000, 0.0000342200000000 ] - [ -0.0001251100000000, 0.0000715200000000, 0.0000458400000000 ] - [ 0.0001608700000000, -0.0000713800000000, -0.0001447100000000 ] - [ -0.0000079400000000, 0.0001151500000000, -0.0000496900000000 ] - [ -0.0001428500000000, -0.0001048200000000, -0.0000691900000000 ] - [ 0.0001111200000000, 0.0001122100000000, 0.0000485400000000 ] - [ 0.0000232400000000, -0.0001457900000000, 0.0000125700000000 ] - [ -0.0001281000000000, 0.0000348700000000, 0.0000182900000000 ] - [ 0.0000849400000000, -0.0001060700000000, -0.0000463100000000 ] - [ -0.0001274100000000, -0.0000565600000000, -0.0000565100000000 ] - [ 0.0000311700000000, 0.0001642600000000, -0.0000851400000000 ] - [ 0.0000668500000000, -0.0001018100000000, -0.0000359300000000 ] - [ -0.0000324400000000, 0.0000053800000000, 0.0000367700000000 ] - [ -0.0001790200000000, 0.0000566700000000, 0.0003808600000000 ] - [ 0.0007334700000000, -0.0005837000000000, 0.0001576200000000 ] - [ -0.0005930900000000, 0.0003488500000000, -0.0004345900000000 ] - [ 0.0004650000000000, 0.0002278900000000, 0.0000753800000000 ] - [ 0.0001130300000000, -0.0006576100000000, -0.0005638700000000 ] - [ 0.0001164500000000, -0.0000530900000000, -0.0001141000000000 ] - [ -0.0000528700000000, 0.0001189900000000, -0.0001285600000000 ] - [ -0.0001842200000000, 0.0000326500000000, -0.0000264300000000 ] - [ -0.0000125200000000, -0.0001531300000000, 0.0000019700000000 ] - [ 0.0001534700000000, 0.0000298000000000, 0.0000679800000000 ] - [ -0.0002043200000000, 0.0000463100000000, 0.0001186100000000 ] - [ 0.0001208000000000, -0.0000771500000000, -0.0000706600000000 ] - [ -0.0000439900000000, 0.0001692600000000, -0.0000521700000000 ] - [ -0.0000955500000000, -0.0001078700000000, -0.0000783600000000 ] - [ -0.0244911900000000, 0.0013472800000000, -0.0362536900000000 ] - [ -0.0008674600000000, -0.0019160400000000, -0.0007678000000000 ] - [ -0.0005249900000000, 0.0010225000000000, -0.0010384600000000 ] - [ 0.0000556000000000, -0.0002569500000000, 0.0000356500000000 ] - [ -0.0000864200000000, -0.0001184100000000, -0.0000455300000000 ] - [ 0.0000200400000000, 0.0000311700000000, 0.0002351100000000 ] - [ 0.0005885700000000, -0.0001995600000000, -0.0020438900000000 ] - [ -0.0000203900000000, -0.0000280500000000, -0.0002037100000000 ] - [ -0.0014641600000000, 0.0010995800000000, 0.0003958800000000 ] - [ -0.0016496400000000, 0.0029684700000000, -0.0010841400000000 ] - [ -0.0000126800000000, 0.0000012200000000, 0.0002519200000000 ] - [ -0.0000019500000000, 0.0000026900000000, -0.0000394700000000 ] - [ -0.0000198500000000, 0.0000067000000000, -0.0000257600000000 ] - [ 0.0000030700000000, 0.0000018100000000, 0.0002330500000000 ] - [ 0.0001205600000000, -0.0000185000000000, 0.0004944100000000 ] - [ 0.0004175800000000, -0.0014068900000000, -0.0001411600000000 ] - [ 0.0000064300000000, -0.0000182900000000, -0.0001493300000000 ] - [ 0.0000257700000000, 0.0000010700000000, 0.0002494700000000 ] - [ 0.3188733300000000, -0.0016463700000000, 0.0135332800000000 ] - [ -0.0714497300000000, 0.0396811900000000, 0.0075447200000000 ] - [ 0.0009728100000000, -0.0004431900000000, -0.0001739500000000 ] - [ -0.0002862500000000, 0.0006532600000000, -0.0003700300000000 ] - [ -0.0005969100000000, -0.0001448200000000, 0.0000495300000000 ] - [ 0.0000561200000000, -0.0000354300000000, 0.0001051700000000 ] - [ 0.0000271900000000, 0.0001871400000000, 0.0001300500000000 ] - [ -0.0000526500000000, 0.0001031200000000, 0.0001594600000000 ] - [ -0.0912501700000000, -0.0280187600000000, 0.0056370600000000 ] - [ -0.0037899600000000, -0.0026515300000000, 0.0024131900000000 ] - [ 0.0011929900000000, 0.0001742400000000, 0.0000198700000000 ] - [ -0.0010967600000000, 0.0006276100000000, 0.0003926100000000 ] - [ 0.0000621200000000, 0.0000834800000000, -0.0001437300000000 ] - [ -0.0000109200000000, -0.0000149400000000, 0.0000069900000000 ] - [ 0.0000029200000000, -0.0000220200000000, -0.0000992700000000 ] - [ 0.0000274000000000, -0.0000112900000000, -0.0000338000000000 ] - [ 0.0000858500000000, -0.0000240200000000, -0.0000726500000000 ] - [ 0.0000051200000000, 0.0000685300000000, 0.0001601500000000 ] - [ -0.0000414000000000, 0.0000315600000000, 0.0001088500000000 ] - [ -0.0000308200000000, -0.0000565200000000, 0.0001574800000000 ] - [ -0.0000292800000000, -0.0000197500000000, -0.0001624700000000 ] - [ 0.0000495700000000, -0.0000858400000000, 0.0001578900000000 ] - [ 0.0000018000000000, 0.0000335100000000, 0.0001808600000000 ] - [ 0.0000699600000000, -0.0000223700000000, 0.0001170100000000 ] - [ -0.0000301500000000, 0.0000344600000000, -0.0000696300000000 ] - [ -0.0000693500000000, -0.0000327100000000, -0.0000452900000000 ] - [ 0.0009943100000000, -0.0000516800000000, -0.0002454900000000 ] - [ -0.0002530900000000, 0.0005847700000000, 0.0002097500000000 ] - [ -0.0001128700000000, -0.0004028300000000, 0.0000949900000000 ] - [ -0.0151984700000000, 0.0026906500000000, 0.0077322300000000 ] - [ -0.0035829500000000, 0.0004925400000000, 0.0027592100000000 ] - [ -0.0224562800000000, -0.0069133400000000, 0.0212203500000000 ] - [ -0.0000599600000000, -0.0000204900000000, -0.0000812200000000 ] - [ -0.0000208000000000, -0.0000891600000000, 0.0002004900000000 ] - [ 0.0001117700000000, 0.0001428000000000, 0.0000225600000000 ] - [ 0.0000458900000000, -0.0000216400000000, 0.0000351200000000 ]- atom: 79 displacement: [ -0.0049999999952515, 0.0086602540405860, 0.0000000000000000 ] forces: - [ 0.0001854200000000, 0.0007506400000000, -0.0003682500000000 ] - [ -0.0198444500000000, 0.0108258700000000, -0.0169941000000000 ] - [ -0.0001842100000000, -0.0001662600000000, 0.0000541000000000 ] - [ -0.0000002800000000, 0.0000091900000000, -0.0001724000000000 ] - [ -0.0001256500000000, 0.0002417000000000, -0.0000888100000000 ] - [ -0.0005449400000000, -0.0006213000000000, -0.0001504600000000 ] - [ 0.0003116300000000, -0.0000447100000000, -0.0000778900000000 ] - [ -0.0251830800000000, 0.0197708200000000, 0.0094010600000000 ] - [ 0.0006910300000000, 0.0016431100000000, -0.0019085500000000 ] - [ -0.0002865900000000, -0.0004068100000000, 0.0017622000000000 ] - [ 0.0004949700000000, 0.0000443200000000, -0.0007152100000000 ] - [ -0.0001909700000000, 0.0000346700000000, 0.0000296300000000 ] - [ -0.0007653100000000, 0.0003655100000000, -0.0001487100000000 ] - [ 0.0095344900000000, 0.0515546400000000, -0.0041584300000000 ] - [ -0.0019509000000000, 0.0497777800000000, 0.0007109700000000 ] - [ -0.0019876800000000, 0.0027279000000000, 0.0000270500000000 ] - [ 0.0001268100000000, 0.0001090000000000, 0.0000047100000000 ] - [ -0.0000248200000000, -0.0001454200000000, 0.0000012500000000 ] - [ -0.0001564800000000, 0.0000499700000000, 0.0000385900000000 ] - [ 0.0002987000000000, -0.0000171500000000, 0.0000626600000000 ] - [ -0.0000530500000000, -0.0002471400000000, -0.0006342800000000 ] - [ -0.0000534300000000, 0.0003643900000000, -0.0000927000000000 ] - [ -0.0000006200000000, -0.0000008900000000, -0.0001550200000000 ] - [ 0.0000100500000000, -0.0000213000000000, -0.0000079400000000 ] - [ -0.0000144000000000, 0.0000048100000000, 0.0000074300000000 ] - [ 0.0000143000000000, -0.0000014800000000, -0.0001664200000000 ] - [ -0.0000207300000000, 0.0001489000000000, -0.0001199000000000 ] - [ -0.0001198700000000, -0.0000802700000000, -0.0001281700000000 ] - [ 0.0001414100000000, -0.0000806700000000, -0.0001463800000000 ] - [ 0.0001232700000000, -0.0000825500000000, -0.0001167300000000 ] - [ 0.0000073500000000, 0.0001687000000000, -0.0001356800000000 ] - [ -0.0001342400000000, -0.0000616900000000, -0.0001159500000000 ] - [ -0.0000090000000000, -0.0001841900000000, 0.0000487700000000 ] - [ 0.0001611700000000, 0.0000663100000000, 0.0000305700000000 ] - [ -0.0001231300000000, 0.0000975500000000, 0.0000202900000000 ] - [ 0.0001582400000000, -0.0000745100000000, -0.0000839500000000 ] - [ 0.0000129800000000, 0.0001717900000000, -0.0000619100000000 ] - [ -0.0001464900000000, -0.0001071200000000, -0.0000589600000000 ] - [ 0.0001309200000000, 0.0001026200000000, 0.0000356400000000 ] - [ 0.0000203900000000, -0.0001779900000000, 0.0000218300000000 ] - [ -0.0001477400000000, 0.0000805600000000, 0.0000247800000000 ] - [ 0.0001531300000000, -0.0000897300000000, -0.0000655800000000 ] - [ -0.0001616800000000, -0.0000707600000000, -0.0000631300000000 ] - [ 0.0000230700000000, 0.0001501100000000, -0.0000694900000000 ] - [ 0.0001084200000000, -0.0000026600000000, -0.0000475900000000 ] - [ -0.0000102000000000, -0.0000055600000000, -0.0000050700000000 ] - [ -0.0000006100000000, 0.0002480400000000, -0.0000772700000000 ] - [ 0.0008082300000000, 0.0009381700000000, 0.0002308000000000 ] - [ -0.0001695900000000, 0.0002990300000000, -0.0000105500000000 ] - [ -0.0007239300000000, 0.0009081700000000, -0.0016105600000000 ] - [ 0.0012193900000000, -0.0000480600000000, 0.0006752800000000 ] - [ 0.0001437100000000, -0.0000895000000000, -0.0001397800000000 ] - [ -0.0000017000000000, 0.0001569500000000, -0.0001215300000000 ] - [ -0.0001347600000000, -0.0000104600000000, -0.0001391100000000 ] - [ -0.0000403600000000, -0.0002236300000000, -0.0000625600000000 ] - [ 0.0001473200000000, 0.0001053200000000, 0.0000803700000000 ] - [ -0.0001189500000000, 0.0001396100000000, 0.0000524200000000 ] - [ 0.0001538500000000, -0.0000858200000000, -0.0000597900000000 ] - [ -0.0000072900000000, 0.0001838800000000, -0.0000595500000000 ] - [ -0.0001597500000000, -0.0001070300000000, -0.0000814300000000 ] - [ -0.0130812200000000, 0.0131488800000000, -0.0213059000000000 ] - [ 0.0005211400000000, 0.0000008000000000, -0.0012273900000000 ] - [ -0.0015472200000000, 0.0022080700000000, -0.0001840200000000 ] - [ 0.0003728000000000, 0.0000076700000000, -0.0001980900000000 ] - [ -0.0001930400000000, 0.0002309700000000, -0.0000124300000000 ] - [ -0.0000085500000000, 0.0002675500000000, 0.0001113200000000 ] - [ 0.0004616700000000, 0.0002711800000000, -0.0012700100000000 ] - [ 0.0000094600000000, 0.0000213600000000, -0.0000626700000000 ] - [ -0.0012370800000000, 0.0005294300000000, -0.0001590500000000 ] - [ -0.0048647300000000, 0.0034179200000000, -0.0006210000000000 ] - [ -0.0000032000000000, 0.0000028200000000, 0.0002905800000000 ] - [ -0.0000009700000000, 0.0000041800000000, 0.0000138400000000 ] - [ -0.0000091900000000, 0.0000053600000000, 0.0000256800000000 ] - [ -0.0000019000000000, 0.0000015300000000, 0.0002818200000000 ] - [ 0.0000745500000000, -0.0002091400000000, 0.0003309000000000 ] - [ 0.0024095300000000, 0.0003234000000000, -0.0002190500000000 ] - [ 0.0000027800000000, 0.0000905900000000, -0.0001051000000000 ] - [ 0.0000068600000000, -0.0000003500000000, 0.0002928700000000 ] - [ 0.1603991500000000, -0.2698553200000000, 0.0084343800000000 ] - [ -0.0843657700000000, 0.0566400600000000, 0.0048287700000000 ] - [ 0.0004555300000000, 0.0002323400000000, -0.0007186300000000 ] - [ -0.0005691200000000, 0.0000404700000000, -0.0000123400000000 ] - [ -0.0001349900000000, -0.0002266000000000, 0.0005120200000000 ] - [ 0.0000648900000000, -0.0000017300000000, 0.0001475300000000 ] - [ -0.0001031400000000, 0.0000630300000000, 0.0001484200000000 ] - [ 0.0000060700000000, -0.0000594200000000, 0.0002264800000000 ] - [ -0.0070867100000000, 0.0057884700000000, 0.0040144900000000 ] - [ 0.0030056900000000, -0.0022367000000000, 0.0017774700000000 ] - [ 0.0014800700000000, -0.0004804900000000, -0.0004905100000000 ] - [ -0.0000662100000000, 0.0006845000000000, 0.0000885300000000 ] - [ 0.0000403600000000, 0.0000124300000000, -0.0000790600000000 ] - [ -0.0000268100000000, -0.0000091600000000, 0.0000088600000000 ] - [ -0.0000308200000000, 0.0000226700000000, -0.0000499000000000 ] - [ -0.0000232900000000, -0.0000032600000000, -0.0000255500000000 ] - [ 0.0000212100000000, 0.0000106400000000, -0.0000401600000000 ] - [ 0.0000823900000000, 0.0000658200000000, 0.0001826900000000 ] - [ -0.0000545100000000, 0.0000328700000000, 0.0001541000000000 ] - [ 0.0000151400000000, -0.0000905700000000, 0.0001692700000000 ] - [ 0.0000010800000000, -0.0000358900000000, -0.0000675300000000 ] - [ -0.0000119000000000, -0.0000727700000000, 0.0001726800000000 ] - [ -0.0000398500000000, 0.0000228600000000, 0.0001545700000000 ] - [ 0.0000636500000000, 0.0000298100000000, 0.0001678900000000 ] - [ -0.0000039500000000, 0.0000163900000000, -0.0000302800000000 ] - [ -0.0000265600000000, 0.0000008400000000, -0.0000581200000000 ] - [ 0.0000790900000000, 0.0004405100000000, 0.0003340300000000 ] - [ -0.0005495700000000, 0.0000099600000000, -0.0002714600000000 ] - [ 0.0003163900000000, 0.0000633000000000, -0.0000891700000000 ] - [ -0.0189385100000000, 0.0306107700000000, 0.0426618700000000 ] - [ -0.0022750700000000, -0.0008571200000000, 0.0021136900000000 ] - [ 0.0039915600000000, 0.0199847200000000, -0.0244186700000000 ] - [ -0.0000128700000000, -0.0000391700000000, -0.0000532000000000 ] - [ -0.0000916500000000, -0.0000101700000000, 0.0000587800000000 ] - [ -0.0001612800000000, -0.0001682200000000, -0.0000376400000000 ] - [ 0.0000552600000000, 0.0000665600000000, 0.0002028100000000 ]- atom: 79 displacement: [ 0.0049999999952515, -0.0086602540405860, 0.0000000000000000 ] forces: - [ -0.0001577900000000, -0.0007577000000000, 0.0000711300000000 ] - [ 0.0202229900000000, -0.0107208400000000, 0.0179058500000000 ] - [ 0.0001664000000000, 0.0001742600000000, 0.0001342900000000 ] - [ -0.0000114900000000, -0.0000001000000000, -0.0000483700000000 ] - [ -0.0000092000000000, -0.0000259300000000, 0.0000667300000000 ] - [ 0.0004417500000000, 0.0003779200000000, 0.0001643000000000 ] - [ -0.0000409800000000, 0.0000318200000000, 0.0000379300000000 ] - [ 0.0248147400000000, -0.0199513700000000, -0.0089781400000000 ] - [ -0.0005710700000000, -0.0013752100000000, 0.0018642900000000 ] - [ -0.0000110600000000, 0.0004012600000000, -0.0017857700000000 ] - [ -0.0005600300000000, -0.0003178100000000, 0.0007875500000000 ] - [ 0.0004914200000000, 0.0000440600000000, 0.0000503600000000 ] - [ 0.0005736000000000, -0.0001764800000000, 0.0001947100000000 ] - [ -0.0086020200000000, -0.0497783100000000, 0.0038243100000000 ] - [ 0.0017668700000000, -0.0525395700000000, -0.0010313300000000 ] - [ 0.0017285100000000, -0.0029555500000000, -0.0000634700000000 ] - [ 0.0001345900000000, 0.0001043100000000, 0.0000663800000000 ] - [ 0.0000515000000000, -0.0001614500000000, 0.0000742600000000 ] - [ -0.0001521400000000, 0.0000749400000000, 0.0000591700000000 ] - [ -0.0000554700000000, -0.0001671400000000, -0.0001450700000000 ] - [ -0.0002600500000000, 0.0001540100000000, 0.0005324900000000 ] - [ 0.0001058900000000, -0.0000646900000000, -0.0000239300000000 ] - [ 0.0000013900000000, -0.0000172100000000, -0.0000253800000000 ] - [ -0.0000036400000000, 0.0000104400000000, 0.0001995000000000 ] - [ 0.0000033500000000, 0.0000061300000000, 0.0002049100000000 ] - [ 0.0000057900000000, 0.0000003200000000, -0.0000408700000000 ] - [ -0.0001307500000000, 0.0000677100000000, 0.0001355900000000 ] - [ -0.0000093200000000, -0.0001464300000000, 0.0001215600000000 ] - [ 0.0001252700000000, 0.0000662200000000, 0.0001226100000000 ] - [ 0.0000046200000000, -0.0001367000000000, 0.0001239300000000 ] - [ 0.0001170000000000, 0.0000836000000000, 0.0001261300000000 ] - [ -0.0001457600000000, 0.0000801700000000, 0.0001393400000000 ] - [ -0.0000404400000000, -0.0001508500000000, 0.0000630800000000 ] - [ 0.0001532100000000, 0.0000553700000000, 0.0000492200000000 ] - [ -0.0001167200000000, 0.0000872700000000, 0.0000616100000000 ] - [ 0.0001459200000000, -0.0000379600000000, -0.0000214300000000 ] - [ -0.0000387500000000, 0.0001419100000000, -0.0000256700000000 ] - [ -0.0001331700000000, -0.0001035600000000, -0.0000277200000000 ] - [ 0.0001123700000000, 0.0001032600000000, 0.0000709300000000 ] - [ 0.0000295100000000, -0.0001498900000000, 0.0000572300000000 ] - [ -0.0001380700000000, 0.0000486100000000, 0.0000630600000000 ] - [ 0.0000988000000000, -0.0001005900000000, -0.0000242500000000 ] - [ -0.0001427700000000, -0.0000388000000000, -0.0000133700000000 ] - [ 0.0000451900000000, 0.0001467900000000, -0.0000370300000000 ] - [ -0.0000988900000000, -0.0000051100000000, -0.0001251200000000 ] - [ -0.0000107300000000, -0.0000007600000000, 0.0001958700000000 ] - [ 0.0000033600000000, -0.0002446500000000, 0.0003529600000000 ] - [ -0.0008883300000000, -0.0009295600000000, -0.0003307900000000 ] - [ 0.0000596000000000, -0.0000832100000000, 0.0000212600000000 ] - [ 0.0006009900000000, -0.0011286400000000, 0.0016600900000000 ] - [ -0.0009517200000000, 0.0000934000000000, -0.0006257300000000 ] - [ 0.0000157200000000, -0.0001391300000000, 0.0001206500000000 ] - [ 0.0001228100000000, 0.0000768200000000, 0.0001193000000000 ] - [ -0.0001340300000000, 0.0000287900000000, 0.0001637900000000 ] - [ -0.0000010700000000, -0.0001062300000000, 0.0001800500000000 ] - [ 0.0001614200000000, 0.0000106400000000, 0.0000069900000000 ] - [ -0.0001269100000000, 0.0000499900000000, 0.0000292400000000 ] - [ 0.0001309000000000, -0.0000455000000000, -0.0000239400000000 ] - [ -0.0000392700000000, 0.0001530100000000, -0.0000153300000000 ] - [ -0.0001076800000000, -0.0001032000000000, -0.0000275100000000 ] - [ 0.0132611900000000, -0.0129737000000000, 0.0212756200000000 ] - [ -0.0004803500000000, -0.0002747200000000, 0.0013206200000000 ] - [ 0.0013538200000000, -0.0021828400000000, 0.0002099700000000 ] - [ -0.0001393000000000, -0.0001909800000000, 0.0001353200000000 ] - [ -0.0001159900000000, -0.0003245700000000, -0.0000446200000000 ] - [ 0.0000709200000000, 0.0000270300000000, -0.0001941000000000 ] - [ -0.0004581100000000, -0.0002778100000000, 0.0014786100000000 ] - [ -0.0000118400000000, -0.0000240800000000, -0.0002231300000000 ] - [ 0.0011944300000000, -0.0005521100000000, -0.0001269700000000 ] - [ 0.0047762500000000, -0.0033682700000000, 0.0008514300000000 ] - [ -0.0000053400000000, -0.0000025200000000, -0.0000182100000000 ] - [ -0.0000018100000000, -0.0000011300000000, -0.0002817100000000 ] - [ 0.0000015600000000, 0.0000042300000000, -0.0002868700000000 ] - [ 0.0000058400000000, 0.0000031600000000, -0.0000176300000000 ] - [ -0.0000694900000000, 0.0001978300000000, -0.0000304600000000 ] - [ -0.0024358300000000, -0.0003680500000000, -0.0000149800000000 ] - [ -0.0000135600000000, -0.0000864100000000, -0.0001392500000000 ] - [ -0.0000049200000000, -0.0000012800000000, -0.0000160300000000 ] - [ -0.1644339500000000, 0.2738385200000000, -0.0075813400000000 ] - [ 0.0875105800000000, -0.0591403700000000, -0.0052223600000000 ] - [ -0.0004982900000000, -0.0002201200000000, 0.0004830100000000 ] - [ 0.0005522700000000, -0.0000168900000000, -0.0001788600000000 ] - [ 0.0001436600000000, 0.0002376700000000, -0.0006992300000000 ] - [ -0.0000388400000000, 0.0000612300000000, 0.0000298400000000 ] - [ 0.0000323100000000, -0.0000349400000000, 0.0000461500000000 ] - [ 0.0000081100000000, 0.0000497300000000, -0.0000596100000000 ] - [ 0.0072625500000000, -0.0055872200000000, -0.0041532700000000 ] - [ -0.0030671400000000, 0.0023083900000000, -0.0015044000000000 ] - [ -0.0014493700000000, 0.0004688000000000, 0.0006103100000000 ] - [ 0.0001122700000000, -0.0006428900000000, 0.0001033500000000 ] - [ 0.0000362100000000, -0.0000019400000000, -0.0001363100000000 ] - [ 0.0000349600000000, 0.0000024200000000, -0.0001594500000000 ] - [ -0.0000190100000000, -0.0000343600000000, -0.0001499800000000 ] - [ 0.0000290800000000, 0.0000030900000000, -0.0001227200000000 ] - [ 0.0000113800000000, 0.0000303300000000, -0.0001536000000000 ] - [ -0.0000384900000000, 0.0000045400000000, 0.0000327500000000 ] - [ 0.0000289900000000, -0.0000335900000000, 0.0000120800000000 ] - [ -0.0000010600000000, 0.0000310000000000, 0.0000307600000000 ] - [ -0.0000465100000000, -0.0000101400000000, -0.0001501500000000 ] - [ 0.0000093800000000, 0.0000062700000000, 0.0000175200000000 ] - [ 0.0000366700000000, -0.0000095700000000, 0.0000218100000000 ] - [ -0.0000159100000000, -0.0000456700000000, 0.0000064700000000 ] - [ 0.0000083600000000, -0.0000220500000000, -0.0001407800000000 ] - [ -0.0000042700000000, 0.0000280600000000, -0.0001348000000000 ] - [ -0.0001169000000000, -0.0004661700000000, -0.0005072300000000 ] - [ 0.0005528100000000, -0.0000133900000000, 0.0001147600000000 ] - [ -0.0002758100000000, -0.0000171500000000, -0.0000918300000000 ] - [ 0.0193534400000000, -0.0316043200000000, -0.0436062600000000 ] - [ 0.0022118900000000, 0.0008678600000000, -0.0019129100000000 ] - [ -0.0037963600000000, -0.0196941400000000, 0.0242637800000000 ] - [ -0.0000354400000000, -0.0000143400000000, -0.0001492400000000 ] - [ 0.0000748500000000, -0.0000547500000000, 0.0001498000000000 ] - [ 0.0001576700000000, 0.0001813800000000, 0.0002275100000000 ] - [ -0.0000037300000000, -0.0000719700000000, 0.0000044300000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0004425900000000, 0.0005301500000000, 0.0003120900000000 ] - [ 0.0448156100000000, -0.0055619600000000, 0.0549803100000000 ] - [ -0.0000684000000000, -0.0001104300000000, -0.0002117700000000 ] - [ -0.0000171900000000, 0.0000490500000000, -0.0003365300000000 ] - [ 0.0000229500000000, 0.0000145900000000, -0.0001355900000000 ] - [ -0.0003335300000000, -0.0003583400000000, -0.0001137500000000 ] - [ 0.0000858100000000, -0.0003315900000000, -0.0003851300000000 ] - [ -0.0131962900000000, -0.0023463100000000, 0.0259634000000000 ] - [ -0.0000635800000000, -0.0018164400000000, 0.0019000200000000 ] - [ -0.0004842100000000, -0.0000414000000000, 0.0017662900000000 ] - [ 0.0002008400000000, 0.0001280700000000, -0.0006032700000000 ] - [ 0.0002224000000000, 0.0000783700000000, 0.0004099200000000 ] - [ -0.0008610800000000, 0.0006935300000000, 0.0005615400000000 ] - [ 0.0047702500000000, 0.0027523400000000, 0.0074267400000000 ] - [ 0.0047974400000000, -0.0023174300000000, 0.0091683900000000 ] - [ 0.0016920200000000, 0.0001153400000000, -0.0009984400000000 ] - [ 0.0000949100000000, 0.0001263800000000, -0.0000107500000000 ] - [ 0.0000119600000000, -0.0001206600000000, -0.0000154600000000 ] - [ -0.0001565100000000, 0.0000410400000000, 0.0000107500000000 ] - [ -0.0000920600000000, -0.0001748700000000, 0.0001690800000000 ] - [ 0.0000765900000000, -0.0000317500000000, 0.0003233200000000 ] - [ 0.0001758000000000, 0.0001111100000000, 0.0001041100000000 ] - [ 0.0000108200000000, -0.0000132800000000, -0.0002772100000000 ] - [ 0.0000030100000000, -0.0000050700000000, -0.0000173200000000 ] - [ 0.0000020900000000, -0.0000006900000000, -0.0000284500000000 ] - [ -0.0000031600000000, 0.0000015600000000, -0.0002682500000000 ] - [ 0.0000389100000000, 0.0001768500000000, -0.0002312600000000 ] - [ -0.0001770100000000, -0.0000601200000000, -0.0002311200000000 ] - [ 0.0001382800000000, -0.0001169900000000, -0.0002199300000000 ] - [ 0.0001679600000000, -0.0000394000000000, -0.0002268300000000 ] - [ -0.0000502800000000, 0.0001824800000000, -0.0002389600000000 ] - [ -0.0001262700000000, -0.0001004400000000, -0.0002016800000000 ] - [ -0.0000584200000000, -0.0001213000000000, 0.0000077000000000 ] - [ 0.0001602700000000, 0.0000254700000000, 0.0000080300000000 ] - [ -0.0000996900000000, 0.0000872300000000, 0.0000097100000000 ] - [ 0.0001482500000000, -0.0000532600000000, -0.0000983400000000 ] - [ -0.0000267300000000, 0.0001249600000000, -0.0000627200000000 ] - [ -0.0001217000000000, -0.0001063100000000, -0.0000698700000000 ] - [ 0.0000983900000000, 0.0001077400000000, 0.0000049600000000 ] - [ 0.0000401700000000, -0.0001435700000000, -0.0000043300000000 ] - [ -0.0001401500000000, 0.0000307500000000, 0.0000019500000000 ] - [ 0.0001003900000000, -0.0001034900000000, -0.0000621000000000 ] - [ -0.0001349300000000, -0.0000459700000000, -0.0000623600000000 ] - [ 0.0000284500000000, 0.0001541500000000, -0.0000885800000000 ] - [ -0.0001892700000000, 0.0000991400000000, -0.0002650400000000 ] - [ -0.0000063000000000, 0.0000098300000000, -0.0000094800000000 ] - [ 0.0003390600000000, -0.0002053900000000, -0.0001611800000000 ] - [ 0.0002689100000000, -0.0006265900000000, 0.0027586000000000 ] - [ -0.0006997300000000, 0.0000885300000000, -0.0006594300000000 ] - [ 0.0009287500000000, -0.0031168400000000, 0.0014722800000000 ] - [ 0.0014734200000000, 0.0007887300000000, 0.0005574300000000 ] - [ 0.0001678600000000, -0.0000432600000000, -0.0002114600000000 ] - [ -0.0000597800000000, 0.0001424600000000, -0.0001901900000000 ] - [ -0.0001472800000000, -0.0001517000000000, -0.0002571800000000 ] - [ -0.0001197400000000, -0.0000485500000000, -0.0002035900000000 ] - [ 0.0001809800000000, 0.0000366500000000, 0.0000378900000000 ] - [ -0.0000663600000000, 0.0000466900000000, 0.0000254500000000 ] - [ 0.0001235200000000, -0.0000410100000000, -0.0000701200000000 ] - [ -0.0000394200000000, 0.0001546700000000, -0.0000693500000000 ] - [ -0.0001267600000000, -0.0000965600000000, -0.0000885500000000 ] - [ 0.0202597200000000, -0.0009235400000000, 0.0420416100000000 ] - [ 0.0014952000000000, -0.0008255500000000, 0.0020642300000000 ] - [ 0.0014053300000000, 0.0006930200000000, 0.0017985300000000 ] - [ -0.0002632600000000, -0.0001251800000000, 0.0003061200000000 ] - [ -0.0001423600000000, 0.0002017500000000, 0.0001431700000000 ] - [ -0.0001904700000000, 0.0006054200000000, 0.0004291700000000 ] - [ 0.0004210500000000, 0.0001176600000000, 0.0018303300000000 ] - [ -0.0000371700000000, 0.0000025500000000, 0.0001003100000000 ] - [ -0.0008443300000000, 0.0018498900000000, 0.0015026800000000 ] - [ 0.0012620200000000, -0.0002325300000000, -0.0033721000000000 ] - [ -0.0000021100000000, 0.0000027900000000, 0.0003947700000000 ] - [ -0.0000079500000000, 0.0000074300000000, 0.0001405000000000 ] - [ -0.0000182300000000, 0.0000101200000000, 0.0001423500000000 ] - [ 0.0000007000000000, 0.0000082600000000, 0.0004131900000000 ] - [ 0.0001554000000000, 0.0003672100000000, 0.0002492200000000 ] - [ 0.0015202800000000, 0.0013148600000000, 0.0003512900000000 ] - [ -0.0000766000000000, -0.0000106000000000, -0.0001921000000000 ] - [ -0.0000064900000000, -0.0000040300000000, 0.0003959200000000 ] - [ -0.0149569000000000, 0.0010698700000000, -0.3048294500000000 ] - [ 0.0016945600000000, -0.0056770800000000, 0.0081551700000000 ] - [ -0.0001577000000000, 0.0005589100000000, 0.0000819900000000 ] - [ 0.0001790700000000, 0.0004252800000000, 0.0004184300000000 ] - [ -0.0001716400000000, -0.0001146400000000, 0.0004844200000000 ] - [ 0.0001423800000000, 0.0000357700000000, 0.0001748000000000 ] - [ -0.0000349000000000, 0.0000652300000000, 0.0001244400000000 ] - [ -0.0000165200000000, -0.0000154400000000, 0.0001758600000000 ] - [ 0.0050553300000000, 0.0058640700000000, 0.0081779800000000 ] - [ -0.0006684300000000, -0.0022272300000000, 0.0065373300000000 ] - [ 0.0005600000000000, 0.0002488200000000, -0.0015311200000000 ] - [ 0.0003229000000000, -0.0001565300000000, -0.0016003900000000 ] - [ -0.0000268300000000, 0.0000717000000000, -0.0000030500000000 ] - [ -0.0000257800000000, -0.0000743200000000, 0.0000549600000000 ] - [ 0.0000437500000000, 0.0000056600000000, 0.0000038500000000 ] - [ -0.0000454900000000, 0.0000224300000000, 0.0000646000000000 ] - [ 0.0000625900000000, -0.0000716400000000, 0.0000175100000000 ] - [ 0.0000460600000000, 0.0000333600000000, 0.0001760900000000 ] - [ -0.0000500400000000, 0.0000462200000000, 0.0001906300000000 ] - [ -0.0000308300000000, -0.0000696300000000, 0.0001777100000000 ] - [ 0.0000239600000000, 0.0000159600000000, -0.0000232500000000 ] - [ 0.0000600900000000, -0.0000873800000000, 0.0001814200000000 ] - [ -0.0000282300000000, 0.0000013600000000, 0.0002029800000000 ] - [ 0.0000541500000000, 0.0000041700000000, 0.0001690600000000 ] - [ -0.0000381500000000, 0.0000338100000000, 0.0000174900000000 ] - [ -0.0000358000000000, -0.0000506700000000, 0.0000085900000000 ] - [ 0.0000235500000000, -0.0007100200000000, 0.0001451800000000 ] - [ -0.0000772700000000, -0.0003234900000000, 0.0004669800000000 ] - [ 0.0004803400000000, -0.0004537300000000, 0.0005223100000000 ] - [ -0.0239734300000000, 0.0380602600000000, 0.0650591300000000 ] - [ -0.0026518600000000, 0.0007782000000000, 0.0016399200000000 ] - [ -0.0348967200000000, -0.0289017300000000, 0.0650689800000000 ] - [ 0.0000779500000000, 0.0000426900000000, 0.0000322500000000 ] - [ -0.0000955100000000, 0.0000070300000000, 0.0000509500000000 ] - [ 0.0001610100000000, -0.0001008600000000, 0.0004078200000000 ] - [ -0.0000992200000000, 0.0001372000000000, -0.0003351500000000 ]- atom: 79 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0004414000000000, -0.0005333700000000, -0.0006141100000000 ] - [ -0.0429830200000000, 0.0053355400000000, -0.0530804400000000 ] - [ 0.0000462000000000, 0.0001224600000000, 0.0004753500000000 ] - [ 0.0000009500000000, -0.0000125400000000, 0.0000766900000000 ] - [ -0.0001581300000000, 0.0002035500000000, 0.0001209300000000 ] - [ 0.0002498500000000, 0.0000979000000000, 0.0001615700000000 ] - [ 0.0001717400000000, 0.0003028700000000, 0.0003321900000000 ] - [ 0.0125745300000000, 0.0021412000000000, -0.0251356600000000 ] - [ 0.0001502300000000, 0.0020672500000000, -0.0019481900000000 ] - [ 0.0002105600000000, 0.0000468100000000, -0.0017862200000000 ] - [ -0.0002825500000000, -0.0004002700000000, 0.0006799500000000 ] - [ 0.0000723600000000, -0.0000339400000000, -0.0003234000000000 ] - [ 0.0006800600000000, -0.0005042100000000, -0.0004895800000000 ] - [ -0.0045511000000000, -0.0028176400000000, -0.0074246300000000 ] - [ -0.0048841800000000, 0.0026131300000000, -0.0091278000000000 ] - [ -0.0018380300000000, -0.0003335700000000, 0.0009269200000000 ] - [ 0.0001287800000000, 0.0001174900000000, 0.0000721400000000 ] - [ 0.0000120200000000, -0.0001543500000000, 0.0000808900000000 ] - [ -0.0001169100000000, 0.0000132600000000, 0.0000709900000000 ] - [ 0.0002773200000000, -0.0000134200000000, -0.0002224900000000 ] - [ -0.0003767300000000, -0.0000324100000000, -0.0004362100000000 ] - [ -0.0000924800000000, 0.0001497600000000, -0.0002071200000000 ] - [ 0.0000053000000000, -0.0000137500000000, 0.0000223500000000 ] - [ 0.0000047600000000, 0.0000049200000000, 0.0002708200000000 ] - [ 0.0000046800000000, -0.0000079700000000, 0.0002779100000000 ] - [ 0.0000080300000000, 0.0000025800000000, 0.0000199200000000 ] - [ -0.0001797700000000, 0.0000505500000000, 0.0002302900000000 ] - [ 0.0000341200000000, -0.0001825900000000, 0.0002215500000000 ] - [ 0.0001253900000000, 0.0001242700000000, 0.0002269400000000 ] - [ -0.0000417800000000, -0.0001745400000000, 0.0002303700000000 ] - [ 0.0001619100000000, 0.0000573700000000, 0.0002228600000000 ] - [ -0.0001550200000000, 0.0001289600000000, 0.0002366700000000 ] - [ -0.0000447500000000, -0.0001351200000000, 0.0000661800000000 ] - [ 0.0001510100000000, 0.0000430000000000, 0.0000723700000000 ] - [ -0.0001109800000000, 0.0000868400000000, 0.0000744300000000 ] - [ 0.0001477400000000, -0.0000295500000000, -0.0000222300000000 ] - [ -0.0000473900000000, 0.0001283400000000, 0.0000074400000000 ] - [ -0.0001014700000000, -0.0001052400000000, -0.0000033400000000 ] - [ 0.0001115300000000, 0.0001045900000000, 0.0000792300000000 ] - [ 0.0000301100000000, -0.0001410200000000, 0.0000652900000000 ] - [ -0.0001370800000000, 0.0000427900000000, 0.0000614500000000 ] - [ 0.0000823400000000, -0.0001171800000000, 0.0000033700000000 ] - [ -0.0001319100000000, -0.0000245700000000, 0.0000035800000000 ] - [ 0.0000451900000000, 0.0001411500000000, -0.0000138100000000 ] - [ 0.0002020500000000, -0.0000981800000000, 0.0000144000000000 ] - [ -0.0000196700000000, -0.0000076300000000, 0.0002700600000000 ] - [ -0.0003288400000000, 0.0001928000000000, 0.0004502900000000 ] - [ -0.0001824200000000, 0.0006010700000000, -0.0031732100000000 ] - [ 0.0006038900000000, 0.0001458000000000, 0.0006764800000000 ] - [ -0.0010809800000000, 0.0029142500000000, -0.0014303500000000 ] - [ -0.0012318300000000, -0.0008305800000000, -0.0005349800000000 ] - [ -0.0000155000000000, -0.0001892800000000, 0.0001981200000000 ] - [ 0.0001744400000000, 0.0000780800000000, 0.0001888900000000 ] - [ -0.0001237000000000, 0.0001695000000000, 0.0002839700000000 ] - [ 0.0000466100000000, -0.0002255800000000, 0.0003031600000000 ] - [ 0.0001067000000000, 0.0000273200000000, 0.0000505100000000 ] - [ -0.0001491900000000, 0.0001498400000000, 0.0000705100000000 ] - [ 0.0001395100000000, -0.0000450100000000, -0.0000123500000000 ] - [ -0.0000475300000000, 0.0001402500000000, -0.0000048000000000 ] - [ -0.0000728500000000, -0.0001146600000000, -0.0000025300000000 ] - [ -0.0215525500000000, 0.0013465700000000, -0.0446320900000000 ] - [ -0.0015007500000000, 0.0005660800000000, -0.0019467500000000 ] - [ -0.0017683700000000, -0.0006087400000000, -0.0016699900000000 ] - [ 0.0004560300000000, -0.0000777100000000, -0.0003517100000000 ] - [ -0.0001381000000000, -0.0002784900000000, -0.0001948100000000 ] - [ 0.0002517600000000, -0.0003107400000000, -0.0004989400000000 ] - [ -0.0004013100000000, -0.0001195500000000, -0.0016033200000000 ] - [ 0.0000304600000000, -0.0000160200000000, -0.0003760300000000 ] - [ 0.0007922100000000, -0.0018345300000000, -0.0017452100000000 ] - [ -0.0012952900000000, 0.0002654400000000, 0.0036469500000000 ] - [ -0.0000017100000000, -0.0000069700000000, -0.0001490000000000 ] - [ 0.0000033600000000, -0.0000067300000000, -0.0004026400000000 ] - [ -0.0000019300000000, 0.0000026300000000, -0.0004081100000000 ] - [ 0.0000006600000000, 0.0000059200000000, -0.0001665900000000 ] - [ -0.0001519300000000, -0.0003666400000000, 0.0000222000000000 ] - [ -0.0015206100000000, -0.0013457300000000, -0.0005316000000000 ] - [ 0.0000603600000000, 0.0000143600000000, -0.0000403500000000 ] - [ 0.0000122400000000, 0.0000022900000000, -0.0001396300000000 ] - [ 0.0138057600000000, -0.0008988500000000, 0.3093144400000000 ] - [ -0.0016837900000000, 0.0057073200000000, -0.0082391800000000 ] - [ 0.0001318500000000, -0.0005566100000000, -0.0003252100000000 ] - [ -0.0002009700000000, -0.0003785800000000, -0.0006151100000000 ] - [ 0.0001767500000000, 0.0001222200000000, -0.0006721300000000 ] - [ -0.0001533200000000, 0.0000259700000000, -0.0000429900000000 ] - [ 0.0000139500000000, 0.0000087400000000, 0.0000361700000000 ] - [ 0.0000265800000000, 0.0000718800000000, -0.0000130400000000 ] - [ -0.0049694900000000, -0.0059064400000000, -0.0082179800000000 ] - [ 0.0005436100000000, 0.0023061700000000, -0.0062956900000000 ] - [ -0.0005252100000000, -0.0002643700000000, 0.0016755300000000 ] - [ -0.0002823900000000, 0.0002172700000000, 0.0017760300000000 ] - [ 0.0000525900000000, -0.0000018000000000, -0.0001963100000000 ] - [ 0.0000564800000000, 0.0000504700000000, -0.0001714200000000 ] - [ -0.0000373900000000, -0.0000762800000000, -0.0001924100000000 ] - [ 0.0000661300000000, -0.0000185300000000, -0.0001569400000000 ] - [ 0.0000143800000000, 0.0000417400000000, -0.0001863400000000 ] - [ -0.0000690600000000, -0.0000049700000000, -0.0000105800000000 ] - [ 0.0000422400000000, -0.0000354000000000, -0.0000569600000000 ] - [ 0.0000090300000000, 0.0000511800000000, -0.0000086700000000 ] - [ -0.0000721200000000, -0.0000012500000000, -0.0002060300000000 ] - [ 0.0000192300000000, 0.0000437800000000, -0.0000398100000000 ] - [ 0.0000692400000000, -0.0000276200000000, -0.0000071300000000 ] - [ -0.0000401200000000, -0.0000801500000000, -0.0000441000000000 ] - [ 0.0000060200000000, -0.0000277800000000, -0.0001868400000000 ] - [ 0.0000054900000000, 0.0000351400000000, -0.0001696500000000 ] - [ -0.0000218300000000, 0.0006758400000000, -0.0003189300000000 ] - [ 0.0000901200000000, 0.0003216500000000, -0.0006013500000000 ] - [ -0.0004323300000000, 0.0004598300000000, -0.0006797400000000 ] - [ 0.0247633400000000, -0.0393350700000000, -0.0673668400000000 ] - [ 0.0026621700000000, -0.0008016000000000, -0.0013989100000000 ] - [ 0.0358390500000000, 0.0298963800000000, -0.0673690200000000 ] - [ -0.0001082900000000, -0.0000348900000000, -0.0002020800000000 ] - [ 0.0001181800000000, -0.0000200200000000, 0.0001452600000000 ] - [ -0.0001287400000000, 0.0000922500000000, -0.0001886500000000 ] - [ 0.0001056100000000, -0.0001563300000000, 0.0005166400000000 ]