# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6c86dd99-3804-4582-af9a-55b5730cbb64/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 HoAgSe2 / P2_12_12_1 (19) / materials id 12955](https://mdr.nims.go.jp/datasets/5d7e94a8-7486-48c5-9f82-74243a185f83) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_12_12_1" number: 19 Hall_symbol: "P 2ac 2ab"supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.193145700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.590451320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.530602790000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.215191010000000, 0.499073310000000, 0.474313300000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.715191010000000, 0.000926690000000, 0.525686700000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.784808990000000, 0.999073310000000, 0.025686700000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.284808990000000, 0.500926690000000, 0.974313300000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.206971670000000, 0.087882090000000, 0.274227300000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.293028330000000, 0.912117910000000, 0.774227300000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.793028330000000, 0.587882090000000, 0.225772700000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.706971670000000, 0.412117910000000, 0.725772700000000 ] mass: 78.960000 - symbol: Ag # 9 coordinates: [ 0.004417270000000, 0.708218080000000, 0.631733480000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.995582730000000, 0.208218080000000, 0.868266520000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.504417270000000, 0.791781920000000, 0.368266520000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.495582730000000, 0.291781920000000, 0.131733480000000 ] mass: 107.868200 - symbol: Ho # 13 coordinates: [ 0.703901690000000, 0.295318110000000, 0.374136790000000 ] mass: 164.930320 - symbol: Ho # 14 coordinates: [ 0.203901690000000, 0.204681890000000, 0.625863210000000 ] mass: 164.930320 - symbol: Ho # 15 coordinates: [ 0.296098310000000, 0.795318110000000, 0.125863210000000 ] mass: 164.930320 - symbol: Ho # 16 coordinates: [ 0.796098310000000, 0.704681890000000, 0.874136790000000 ] mass: 164.930320 reciprocal_lattice: # without 2pi - [ 0.238484439021520, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.151734676647304, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073906537315475 ] # c*unit_cell: lattice: - [ 4.193145700000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.590451320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.530602790000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.215191010000000, 0.499073310000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.715191010000000, 0.000926690000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.784808990000000, 0.999073310000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.284808990000000, 0.500926690000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.206971670000000, 0.087882090000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.293028330000000, 0.912117910000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.793028330000000, 0.587882090000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.706971670000000, 0.412117910000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.004417270000000, 0.708218080000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.995582730000000, 0.208218080000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.504417270000000, 0.791781920000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.495582730000000, 0.291781920000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ho # 13 coordinates: [ 0.703901690000000, 0.295318110000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.203901690000000, 0.204681890000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 14 - symbol: Ho # 15 coordinates: [ 0.296098310000000, 0.795318110000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 15 - symbol: Ho # 16 coordinates: [ 0.796098310000000, 0.704681890000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 16supercell: lattice: - [ 16.772582799999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.180902639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.530602790000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.053797752500000, 0.249536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.303797752500000, 0.249536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.553797752500000, 0.249536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.803797752500000, 0.249536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.053797752500000, 0.749536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.303797752500000, 0.749536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.553797752500000, 0.749536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.803797752500000, 0.749536655000000, 0.474313300000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.178797752500000, 0.000463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.428797752500000, 0.000463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.678797752500000, 0.000463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 12 coordinates: [ 0.928797752500000, 0.000463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 13 coordinates: [ 0.178797752500000, 0.500463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.428797752500000, 0.500463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 15 coordinates: [ 0.678797752500000, 0.500463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.928797752500000, 0.500463345000000, 0.525686700000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 17 coordinates: [ 0.196202247500000, 0.499536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.446202247500000, 0.499536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.696202247500000, 0.499536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 20 coordinates: [ 0.946202247500000, 0.499536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 21 coordinates: [ 0.196202247500000, 0.999536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 22 coordinates: [ 0.446202247500000, 0.999536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 23 coordinates: [ 0.696202247500000, 0.999536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 24 coordinates: [ 0.946202247500000, 0.999536655000000, 0.025686700000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 25 coordinates: [ 0.071202247500000, 0.250463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.321202247500000, 0.250463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.571202247500000, 0.250463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.821202247500000, 0.250463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.071202247500000, 0.750463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 30 coordinates: [ 0.321202247500000, 0.750463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 31 coordinates: [ 0.571202247500000, 0.750463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 32 coordinates: [ 0.821202247500000, 0.750463345000000, 0.974313300000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 33 coordinates: [ 0.051742917500000, 0.043941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.301742917500000, 0.043941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.551742917500000, 0.043941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.801742917500000, 0.043941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.051742917500000, 0.543941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 38 coordinates: [ 0.301742917500000, 0.543941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 39 coordinates: [ 0.551742917500000, 0.543941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 40 coordinates: [ 0.801742917500000, 0.543941045000000, 0.274227300000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 41 coordinates: [ 0.073257082500000, 0.456058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.323257082500000, 0.456058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.573257082500000, 0.456058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.823257082500000, 0.456058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.073257082500000, 0.956058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 46 coordinates: [ 0.323257082500000, 0.956058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 47 coordinates: [ 0.573257082500000, 0.956058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 48 coordinates: [ 0.823257082500000, 0.956058955000000, 0.774227300000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 49 coordinates: [ 0.198257082500000, 0.293941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.448257082500000, 0.293941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.698257082500000, 0.293941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.948257082500000, 0.293941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.198257082500000, 0.793941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 54 coordinates: [ 0.448257082500000, 0.793941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 55 coordinates: [ 0.698257082500000, 0.793941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 56 coordinates: [ 0.948257082500000, 0.793941045000000, 0.225772700000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 57 coordinates: [ 0.176742917500000, 0.206058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.426742917500000, 0.206058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.676742917500000, 0.206058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.926742917500000, 0.206058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.176742917500000, 0.706058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 62 coordinates: [ 0.426742917500000, 0.706058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 63 coordinates: [ 0.676742917500000, 0.706058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 64 coordinates: [ 0.926742917500000, 0.706058955000000, 0.725772700000000 ] mass: 78.960000 reduced_to: 57 - symbol: Ag # 65 coordinates: [ 0.001104317500000, 0.354109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 66 coordinates: [ 0.251104317500000, 0.354109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 67 coordinates: [ 0.501104317500000, 0.354109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 68 coordinates: [ 0.751104317500000, 0.354109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 69 coordinates: [ 0.001104317500000, 0.854109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 70 coordinates: [ 0.251104317500000, 0.854109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 71 coordinates: [ 0.501104317500000, 0.854109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 72 coordinates: [ 0.751104317500000, 0.854109040000000, 0.631733480000000 ] mass: 107.868200 reduced_to: 65 - symbol: Ag # 73 coordinates: [ 0.248895682500000, 0.104109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 74 coordinates: [ 0.498895682500000, 0.104109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 75 coordinates: [ 0.748895682500000, 0.104109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 76 coordinates: [ 0.998895682500000, 0.104109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 77 coordinates: [ 0.248895682500000, 0.604109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 78 coordinates: [ 0.498895682500000, 0.604109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 79 coordinates: [ 0.748895682500000, 0.604109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 80 coordinates: [ 0.998895682500000, 0.604109040000000, 0.868266520000000 ] mass: 107.868200 reduced_to: 73 - symbol: Ag # 81 coordinates: [ 0.126104317500000, 0.395890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 82 coordinates: [ 0.376104317500000, 0.395890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 83 coordinates: [ 0.626104317500000, 0.395890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 84 coordinates: [ 0.876104317500000, 0.395890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 85 coordinates: [ 0.126104317500000, 0.895890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 86 coordinates: [ 0.376104317500000, 0.895890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 87 coordinates: [ 0.626104317500000, 0.895890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 88 coordinates: [ 0.876104317500000, 0.895890960000000, 0.368266520000000 ] mass: 107.868200 reduced_to: 81 - symbol: Ag # 89 coordinates: [ 0.123895682500000, 0.145890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 90 coordinates: [ 0.373895682500000, 0.145890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 91 coordinates: [ 0.623895682500000, 0.145890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 92 coordinates: [ 0.873895682500000, 0.145890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 93 coordinates: [ 0.123895682500000, 0.645890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 94 coordinates: [ 0.373895682500000, 0.645890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 95 coordinates: [ 0.623895682500000, 0.645890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ag # 96 coordinates: [ 0.873895682500000, 0.645890960000000, 0.131733480000000 ] mass: 107.868200 reduced_to: 89 - symbol: Ho # 97 coordinates: [ 0.175975422500000, 0.147659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 98 coordinates: [ 0.425975422500000, 0.147659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 99 coordinates: [ 0.675975422500000, 0.147659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 100 coordinates: [ 0.925975422500000, 0.147659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 101 coordinates: [ 0.175975422500000, 0.647659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 102 coordinates: [ 0.425975422500000, 0.647659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 103 coordinates: [ 0.675975422500000, 0.647659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 104 coordinates: [ 0.925975422500000, 0.647659055000000, 0.374136790000000 ] mass: 164.930320 reduced_to: 97 - symbol: Ho # 105 coordinates: [ 0.050975422500000, 0.102340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 106 coordinates: [ 0.300975422500000, 0.102340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 107 coordinates: [ 0.550975422500000, 0.102340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 108 coordinates: [ 0.800975422500000, 0.102340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 109 coordinates: [ 0.050975422500000, 0.602340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 110 coordinates: [ 0.300975422500000, 0.602340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 111 coordinates: [ 0.550975422500000, 0.602340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 112 coordinates: [ 0.800975422500000, 0.602340945000000, 0.625863210000000 ] mass: 164.930320 reduced_to: 105 - symbol: Ho # 113 coordinates: [ 0.074024577500000, 0.397659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 114 coordinates: [ 0.324024577500000, 0.397659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 115 coordinates: [ 0.574024577500000, 0.397659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 116 coordinates: [ 0.824024577500000, 0.397659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 117 coordinates: [ 0.074024577500000, 0.897659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 118 coordinates: [ 0.324024577500000, 0.897659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 119 coordinates: [ 0.574024577500000, 0.897659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 120 coordinates: [ 0.824024577500000, 0.897659055000000, 0.125863210000000 ] mass: 164.930320 reduced_to: 113 - symbol: Ho # 121 coordinates: [ 0.199024577500000, 0.352340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 122 coordinates: [ 0.449024577500000, 0.352340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 123 coordinates: [ 0.699024577500000, 0.352340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 124 coordinates: [ 0.949024577500000, 0.352340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 125 coordinates: [ 0.199024577500000, 0.852340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 126 coordinates: [ 0.449024577500000, 0.852340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 127 coordinates: [ 0.699024577500000, 0.852340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121 - symbol: Ho # 128 coordinates: [ 0.949024577500000, 0.852340945000000, 0.874136790000000 ] mass: 164.930320 reduced_to: 121born_effective_charge:- # 1 (Se) - [ -2.816542130000000, 0.007958400000000, 0.316938810000000 ] - [ -0.025142090000000, -2.412215580000000, 0.117752140000000 ] - [ 0.251980130000000, 0.179767800000000, -2.956422060000000 ]- # 2 (Se) - [ -2.816542130000000, -0.007958400000000, -0.316938810000000 ] - [ 0.025142090000000, -2.412215580000000, 0.117752140000000 ] - [ -0.251980130000000, 0.179767800000000, -2.956422060000000 ]- # 3 (Se) - [ -2.816542130000000, -0.007958400000000, 0.316938810000000 ] - [ 0.025142090000000, -2.412215580000000, -0.117752140000000 ] - [ 0.251980130000000, -0.179767800000000, -2.956422060000000 ]- # 4 (Se) - [ -2.816542130000000, 0.007958400000000, -0.316938810000000 ] - [ -0.025142090000000, -2.412215580000000, -0.117752140000000 ] - [ -0.251980130000000, -0.179767800000000, -2.956422060000000 ]- # 5 (Se) - [ -2.826638060000000, 0.103512740000000, 0.069864760000000 ] - [ 0.224567890000000, -2.689116500000000, -1.106766750000000 ] - [ 0.235410400000000, -1.069017570000000, -2.711395710000000 ]- # 6 (Se) - [ -2.826638060000000, 0.103512740000000, -0.069864760000000 ] - [ 0.224567890000000, -2.689116500000000, 1.106766750000000 ] - [ -0.235410400000000, 1.069017570000000, -2.711395710000000 ]- # 7 (Se) - [ -2.826638060000000, -0.103512740000000, 0.069864760000000 ] - [ -0.224567890000000, -2.689116500000000, 1.106766750000000 ] - [ 0.235410400000000, 1.069017570000000, -2.711395710000000 ]- # 8 (Se) - [ -2.826638060000000, -0.103512740000000, -0.069864760000000 ] - [ -0.224567890000000, -2.689116500000000, -1.106766750000000 ] - [ -0.235410400000000, -1.069017570000000, -2.711395710000000 ]- # 9 (Ag) - [ 1.011068230000000, -0.053245150000000, 0.054258980000000 ] - [ -0.083117730000000, 1.143244970000000, -0.077718410000000 ] - [ 0.100692800000000, 0.113909310000000, 1.301310460000000 ]- # 10 (Ag) - [ 1.011068230000000, 0.053245150000000, 0.054258980000000 ] - [ 0.083117730000000, 1.143244970000000, 0.077718410000000 ] - [ 0.100692800000000, -0.113909310000000, 1.301310460000000 ]- # 11 (Ag) - [ 1.011068230000000, 0.053245150000000, -0.054258980000000 ] - [ 0.083117730000000, 1.143244970000000, -0.077718410000000 ] - [ -0.100692800000000, 0.113909310000000, 1.301310460000000 ]- # 12 (Ag) - [ 1.011068230000000, -0.053245150000000, -0.054258980000000 ] - [ -0.083117730000000, 1.143244970000000, 0.077718410000000 ] - [ -0.100692800000000, -0.113909310000000, 1.301310460000000 ]- # 13 (Ho) - [ 4.632111960000000, -0.359527100000000, 0.078118890000000 ] - [ 0.110493860000000, 3.958087100000000, -0.272475540000000 ] - [ -0.259559250000000, -0.329875850000000, 4.366507310000000 ]- # 14 (Ho) - [ 4.632111960000000, 0.359527100000000, -0.078118890000000 ] - [ -0.110493860000000, 3.958087100000000, -0.272475540000000 ] - [ 0.259559250000000, -0.329875850000000, 4.366507310000000 ]- # 15 (Ho) - [ 4.632111960000000, 0.359527100000000, 0.078118890000000 ] - [ -0.110493860000000, 3.958087100000000, 0.272475540000000 ] - [ -0.259559250000000, 0.329875850000000, 4.366507310000000 ]- # 16 (Ho) - [ 4.632111960000000, -0.359527100000000, -0.078118890000000 ] - [ 0.110493860000000, 3.958087100000000, 0.272475540000000 ] - [ 0.259559250000000, 0.329875850000000, 4.366507310000000 ]dielectric_constant: - [ 9.905553960000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.391777930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.517893949999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0523123000000000, 0.0007730700000000, 0.0185855500000000 ] - [ 0.0042592300000000, 0.0026792800000000, 0.0024535300000000 ] - [ 0.0024275200000000, 0.0026593800000000, 0.0018730300000000 ] - [ 0.0042146000000000, 0.0027671800000000, 0.0013563600000000 ] - [ 0.0007493500000000, 0.0026278100000000, 0.0019888000000000 ] - [ 0.0017077500000000, 0.0024018300000000, 0.0016719300000000 ] - [ 0.0017829700000000, 0.0026626100000000, 0.0018787900000000 ] - [ 0.0017095400000000, 0.0027681100000000, 0.0020033100000000 ] - [ 0.0021757900000000, -0.0059439500000000, -0.0003110400000000 ] - [ 0.0018674900000000, -0.0027476400000000, -0.0016810000000000 ] - [ 0.0018691600000000, -0.0024856700000000, -0.0019659900000000 ] - [ 0.0021858000000000, 0.0004398400000000, -0.0032297800000000 ] - [ 0.0023150300000000, 0.0001813700000000, -0.0005064000000000 ] - [ 0.0017252900000000, -0.0025857300000000, -0.0017860600000000 ] - [ 0.0017261900000000, -0.0027349900000000, -0.0019576000000000 ] - [ 0.0023182000000000, -0.0053093800000000, -0.0021420200000000 ] - [ -0.0017146700000000, 0.0028625900000000, -0.0019032200000000 ] - [ -0.0009956200000000, 0.0027640500000000, -0.0020663000000000 ] - [ -0.0010245800000000, 0.0025903200000000, -0.0019281000000000 ] - [ -0.0016717500000000, 0.0024272800000000, -0.0019096400000000 ] - [ -0.0017140300000000, 0.0024992600000000, -0.0019372100000000 ] - [ -0.0009956400000000, 0.0025668700000000, -0.0021012500000000 ] - [ -0.0010242300000000, 0.0027147600000000, -0.0018254800000000 ] - [ -0.0016715500000000, 0.0027759000000000, -0.0019925000000000 ] - [ -0.0020162900000000, -0.0027033100000000, 0.0017448500000000 ] - [ -0.0007531200000000, -0.0023153800000000, 0.0017281100000000 ] - [ -0.0009366500000000, -0.0026709600000000, 0.0019632000000000 ] - [ -0.0007301400000000, -0.0030650000000000, 0.0020575900000000 ] - [ -0.0017265500000000, -0.0026078300000000, 0.0017154700000000 ] - [ -0.0013782500000000, -0.0027753300000000, 0.0017549900000000 ] - [ -0.0009611000000000, -0.0026545400000000, 0.0019782400000000 ] - [ -0.0012425900000000, -0.0025218700000000, 0.0019918800000000 ] - [ -0.0044707700000000, -0.0043174000000000, -0.0045844900000000 ] - [ 0.0016458500000000, -0.0056514800000000, -0.0058391000000000 ] - [ -0.0009929800000000, -0.0038857500000000, -0.0041254900000000 ] - [ 0.0016342200000000, -0.0018632800000000, -0.0019295100000000 ] - [ -0.0024702500000000, -0.0041662200000000, -0.0038861600000000 ] - [ -0.0020937800000000, -0.0036488200000000, -0.0040487000000000 ] - [ -0.0017490300000000, -0.0039025900000000, -0.0041471700000000 ] - [ -0.0021616600000000, -0.0040708300000000, -0.0041848200000000 ] - [ 0.0021099500000000, 0.0041678500000000, -0.0038117100000000 ] - [ 0.0022306400000000, 0.0039087000000000, -0.0040173200000000 ] - [ 0.0026396000000000, 0.0038511400000000, -0.0041391000000000 ] - [ 0.0023007200000000, 0.0038419200000000, -0.0042781900000000 ] - [ 0.0018166200000000, 0.0048814100000000, -0.0052789100000000 ] - [ 0.0025230500000000, 0.0036401300000000, -0.0037308400000000 ] - [ 0.0026016700000000, 0.0038671300000000, -0.0041104300000000 ] - [ 0.0023849400000000, 0.0041905500000000, -0.0044426300000000 ] - [ 0.0040366200000000, -0.0031804900000000, -0.0004714200000000 ] - [ 0.0026806900000000, -0.0036516000000000, 0.0039734600000000 ] - [ 0.0026063400000000, -0.0040020700000000, 0.0042456500000000 ] - [ 0.0025395300000000, -0.0046568200000000, 0.0073493500000000 ] - [ 0.0018672700000000, -0.0038656600000000, 0.0040743600000000 ] - [ 0.0026018000000000, -0.0040709000000000, 0.0039556000000000 ] - [ 0.0025947200000000, -0.0037145800000000, 0.0041728800000000 ] - [ 0.0018703400000000, -0.0039882900000000, 0.0042080400000000 ] - [ -0.0017918100000000, 0.0037334400000000, 0.0056913000000000 ] - [ -0.0018004600000000, 0.0039118400000000, 0.0042278200000000 ] - [ -0.0017794700000000, 0.0038970100000000, 0.0040251800000000 ] - [ -0.0009883500000000, 0.0052900700000000, 0.0007281900000000 ] - [ -0.0024104300000000, 0.0039784400000000, 0.0043612200000000 ] - [ -0.0018415900000000, 0.0039734400000000, 0.0042264000000000 ] - [ -0.0018787200000000, 0.0038948800000000, 0.0040981900000000 ] - [ -0.0025054000000000, 0.0039589900000000, 0.0040080500000000 ] - [ -0.0013295700000000, -0.0052440600000000, -0.0037031700000000 ] - [ -0.0016486300000000, -0.0012538200000000, 0.0018135300000000 ] - [ -0.0022273100000000, -0.0012293800000000, 0.0019470900000000 ] - [ -0.0023730300000000, -0.0010456400000000, 0.0022642900000000 ] - [ -0.0015819900000000, -0.0015080900000000, 0.0022187600000000 ] - [ -0.0025102300000000, -0.0008311500000000, 0.0016100100000000 ] - [ -0.0022379100000000, -0.0011810000000000, 0.0019382200000000 ] - [ -0.0021630300000000, -0.0012395000000000, 0.0020335100000000 ] - [ 0.0018377500000000, -0.0010253500000000, -0.0021904500000000 ] - [ 0.0018902400000000, -0.0012460400000000, -0.0020101600000000 ] - [ 0.0019792800000000, -0.0012478300000000, -0.0019964100000000 ] - [ 0.0024851700000000, -0.0014006200000000, -0.0016745100000000 ] - [ 0.0020724600000000, -0.0012254200000000, -0.0019859000000000 ] - [ 0.0019370800000000, -0.0012521300000000, -0.0019882600000000 ] - [ 0.0019753500000000, -0.0012348400000000, -0.0019767300000000 ] - [ 0.0022316500000000, -0.0012661900000000, -0.0019922400000000 ] - [ 0.0011783800000000, 0.0080372600000000, -0.0072900600000000 ] - [ -0.0022945600000000, 0.0009721500000000, -0.0018305900000000 ] - [ -0.0022399200000000, 0.0012443300000000, -0.0019857700000000 ] - [ -0.0015707700000000, 0.0011106200000000, -0.0018765700000000 ] - [ -0.0017616200000000, 0.0014077000000000, -0.0018144800000000 ] - [ -0.0023668200000000, 0.0014543300000000, -0.0020950900000000 ] - [ -0.0022458100000000, 0.0011999900000000, -0.0019937000000000 ] - [ -0.0020419100000000, 0.0009591900000000, -0.0020933200000000 ] - [ 0.0024994000000000, 0.0013761700000000, 0.0021115300000000 ] - [ 0.0016972200000000, 0.0011289400000000, 0.0022000300000000 ] - [ 0.0018673700000000, 0.0012452800000000, 0.0019907800000000 ] - [ 0.0019829900000000, 0.0012982500000000, 0.0018217900000000 ] - [ 0.0022608000000000, 0.0012277100000000, 0.0019717100000000 ] - [ 0.0020365100000000, 0.0012686000000000, 0.0020161800000000 ] - [ 0.0018815000000000, 0.0012211200000000, 0.0019623600000000 ] - [ 0.0021152400000000, 0.0012567300000000, 0.0019677400000000 ] - [ 0.0141386200000000, -0.0074412900000000, -0.0079298000000000 ] - [ -0.0021588400000000, 0.0021811500000000, 0.0010336800000000 ] - [ -0.0022412200000000, 0.0022800400000000, 0.0008780200000000 ] - [ 0.0113433400000000, 0.0090333100000000, 0.0061211100000000 ] - [ 0.0006450300000000, 0.0017694800000000, 0.0015906400000000 ] - [ -0.0006093400000000, 0.0023006900000000, 0.0010137600000000 ] - [ -0.0006144500000000, 0.0021185800000000, 0.0009018200000000 ] - [ 0.0005775700000000, 0.0024191600000000, 0.0004763900000000 ] - [ 0.0046812200000000, -0.0020649600000000, -0.0014424800000000 ] - [ -0.0006477600000000, -0.0020123500000000, -0.0017611100000000 ] - [ -0.0008342000000000, -0.0022366400000000, -0.0009949500000000 ] - [ -0.0007463300000000, -0.0027366800000000, -0.0003268900000000 ] - [ 0.0015619500000000, -0.0021267800000000, -0.0008446400000000 ] - [ -0.0003977800000000, -0.0022899400000000, -0.0013820000000000 ] - [ -0.0006435500000000, -0.0021937200000000, -0.0009481000000000 ] - [ -0.0004194200000000, -0.0020883200000000, -0.0004267100000000 ] - [ 0.0021346400000000, 0.0019988000000000, -0.0007939300000000 ] - [ -0.0009008000000000, 0.0010582000000000, -0.0006162300000000 ] - [ -0.0007771000000000, 0.0020961000000000, -0.0009375500000000 ] - [ -0.0007979400000000, 0.0029010400000000, -0.0012882300000000 ] - [ 0.0006978700000000, 0.0024045200000000, -0.0006655500000000 ] - [ -0.0000115100000000, 0.0029123000000000, -0.0002053000000000 ] - [ -0.0007850500000000, 0.0020447800000000, -0.0010109700000000 ] - [ 0.0001290900000000, 0.0012757600000000, -0.0018349300000000 ] - [ 0.0003882800000000, -0.0027064500000000, 0.0005938800000000 ] - [ -0.0007012000000000, -0.0022373100000000, 0.0010662200000000 ] - [ -0.0007024200000000, -0.0019390100000000, 0.0009676900000000 ] - [ 0.0006230600000000, -0.0012513300000000, 0.0015275700000000 ] - [ 0.0007374000000000, -0.0022025400000000, 0.0009205900000000 ] - [ -0.0005005100000000, -0.0020092900000000, 0.0009369800000000 ] - [ -0.0005645800000000, -0.0022564300000000, 0.0010208600000000 ] - [ 0.0001459100000000, -0.0023683000000000, 0.0011682700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0549693700000000, 0.0051292100000000, -0.0137416400000000 ] - [ -0.0015120400000000, 0.0026519400000000, 0.0014190600000000 ] - [ 0.0002831400000000, 0.0026733200000000, 0.0019932000000000 ] - [ -0.0015565500000000, 0.0025613700000000, 0.0025184200000000 ] - [ 0.0019601600000000, 0.0027008500000000, 0.0018783900000000 ] - [ 0.0009942300000000, 0.0029350900000000, 0.0021969800000000 ] - [ 0.0009249300000000, 0.0026706700000000, 0.0019849800000000 ] - [ 0.0009956900000000, 0.0025626400000000, 0.0018625500000000 ] - [ 0.0005139200000000, 0.0006044700000000, -0.0035481600000000 ] - [ 0.0008351700000000, -0.0025916700000000, -0.0021821600000000 ] - [ 0.0008362600000000, -0.0028486700000000, -0.0018997200000000 ] - [ 0.0005231900000000, -0.0057966000000000, -0.0006245900000000 ] - [ 0.0003878700000000, -0.0055083800000000, -0.0033557100000000 ] - [ 0.0009793500000000, -0.0027449200000000, -0.0020805500000000 ] - [ 0.0009814500000000, -0.0025965800000000, -0.0019098700000000 ] - [ 0.0003914600000000, -0.0000106900000000, -0.0017167800000000 ] - [ -0.0009931800000000, 0.0024740800000000, -0.0019672600000000 ] - [ -0.0017078400000000, 0.0025722800000000, -0.0018003100000000 ] - [ -0.0016836800000000, 0.0027438800000000, -0.0019393700000000 ] - [ -0.0010327600000000, 0.0029080600000000, -0.0019625600000000 ] - [ -0.0009923400000000, 0.0028319600000000, -0.0019336800000000 ] - [ -0.0017080500000000, 0.0027666400000000, -0.0017663200000000 ] - [ -0.0016832400000000, 0.0026195600000000, -0.0020399200000000 ] - [ -0.0010323900000000, 0.0025587100000000, -0.0018791800000000 ] - [ -0.0006918000000000, -0.0026316700000000, 0.0021158100000000 ] - [ -0.0019570800000000, -0.0030189500000000, 0.0021323400000000 ] - [ -0.0017695300000000, -0.0026623000000000, 0.0019049400000000 ] - [ -0.0019757200000000, -0.0022663900000000, 0.0018048500000000 ] - [ -0.0009799700000000, -0.0027265500000000, 0.0021458200000000 ] - [ -0.0013318800000000, -0.0025586700000000, 0.0021088400000000 ] - [ -0.0017486600000000, -0.0026804800000000, 0.0018878700000000 ] - [ -0.0014615400000000, -0.0028120600000000, 0.0018713500000000 ] - [ 0.0000800600000000, -0.0034509500000000, -0.0036954600000000 ] - [ -0.0060134900000000, -0.0021111200000000, -0.0024387600000000 ] - [ -0.0033913200000000, -0.0038708900000000, -0.0041469100000000 ] - [ -0.0060430900000000, -0.0058950200000000, -0.0063439900000000 ] - [ -0.0019156700000000, -0.0035886700000000, -0.0043781000000000 ] - [ -0.0022974900000000, -0.0041035100000000, -0.0042200200000000 ] - [ -0.0026358200000000, -0.0038527700000000, -0.0041249100000000 ] - [ -0.0022275600000000, -0.0036835600000000, -0.0040842800000000 ] - [ 0.0022771800000000, 0.0035814600000000, -0.0044659600000000 ] - [ 0.0021512300000000, 0.0038501900000000, -0.0042557000000000 ] - [ 0.0017476000000000, 0.0039053800000000, -0.0041304600000000 ] - [ 0.0020913600000000, 0.0039125800000000, -0.0039919800000000 ] - [ 0.0025590900000000, 0.0028941600000000, -0.0030108900000000 ] - [ 0.0018606800000000, 0.0041148100000000, -0.0045387800000000 ] - [ 0.0017839400000000, 0.0038856600000000, -0.0041579900000000 ] - [ 0.0020063300000000, 0.0035656200000000, -0.0038257400000000 ] - [ 0.0003488600000000, -0.0045710200000000, 0.0087195400000000 ] - [ 0.0017092500000000, -0.0041032100000000, 0.0042936400000000 ] - [ 0.0017804600000000, -0.0037538200000000, 0.0040251800000000 ] - [ 0.0018494100000000, -0.0030957000000000, 0.0008903100000000 ] - [ 0.0025181500000000, -0.0038949300000000, 0.0041964000000000 ] - [ 0.0017872200000000, -0.0036849500000000, 0.0043123600000000 ] - [ 0.0017902200000000, -0.0040434300000000, 0.0040985300000000 ] - [ 0.0025185700000000, -0.0037712500000000, 0.0040619900000000 ] - [ -0.0026071200000000, 0.0040209200000000, 0.0025812000000000 ] - [ -0.0025878600000000, 0.0038420400000000, 0.0040419700000000 ] - [ -0.0026067400000000, 0.0038584400000000, 0.0042434300000000 ] - [ -0.0033858800000000, 0.0024621500000000, 0.0075459400000000 ] - [ -0.0019776500000000, 0.0037751500000000, 0.0039076400000000 ] - [ -0.0025491400000000, 0.0037850300000000, 0.0040427200000000 ] - [ -0.0025069300000000, 0.0038616200000000, 0.0041734900000000 ] - [ -0.0018797500000000, 0.0037996800000000, 0.0042646000000000 ] - [ -0.0027560900000000, 0.0028136300000000, 0.0077154700000000 ] - [ -0.0024418100000000, -0.0012208900000000, 0.0021484700000000 ] - [ -0.0018727800000000, -0.0012478700000000, 0.0020154200000000 ] - [ -0.0017232200000000, -0.0014325100000000, 0.0016863300000000 ] - [ -0.0025200600000000, -0.0009638600000000, 0.0017456400000000 ] - [ -0.0015891400000000, -0.0016426600000000, 0.0023490400000000 ] - [ -0.0018696700000000, -0.0012927300000000, 0.0020192700000000 ] - [ -0.0019381000000000, -0.0012319000000000, 0.0019266800000000 ] - [ 0.0022610400000000, -0.0014428800000000, -0.0017629000000000 ] - [ 0.0022083900000000, -0.0012277400000000, -0.0019514800000000 ] - [ 0.0021222400000000, -0.0012258300000000, -0.0019638700000000 ] - [ 0.0016184400000000, -0.0010730900000000, -0.0022793600000000 ] - [ 0.0020231400000000, -0.0012492000000000, -0.0019728100000000 ] - [ 0.0021659200000000, -0.0012180100000000, -0.0019635100000000 ] - [ 0.0021260900000000, -0.0012371000000000, -0.0019750800000000 ] - [ 0.0018631700000000, -0.0012009200000000, -0.0019675200000000 ] - [ -0.0052662700000000, -0.0054187100000000, 0.0032077600000000 ] - [ -0.0018056500000000, 0.0014995300000000, -0.0021297400000000 ] - [ -0.0018526200000000, 0.0012290100000000, -0.0019774100000000 ] - [ -0.0025352700000000, 0.0013673400000000, -0.0020885200000000 ] - [ -0.0023375300000000, 0.0010690400000000, -0.0021504500000000 ] - [ -0.0017365000000000, 0.0010220400000000, -0.0018625800000000 ] - [ -0.0018556900000000, 0.0012740800000000, -0.0019670600000000 ] - [ -0.0020649500000000, 0.0015167400000000, -0.0018652500000000 ] - [ 0.0015941200000000, 0.0010909100000000, 0.0018510600000000 ] - [ 0.0024090900000000, 0.0013400700000000, 0.0017567700000000 ] - [ 0.0022315900000000, 0.0012223000000000, 0.0019721600000000 ] - [ 0.0021203600000000, 0.0011722200000000, 0.0021282400000000 ] - [ 0.0018459000000000, 0.0012469300000000, 0.0019883600000000 ] - [ 0.0020619100000000, 0.0012068800000000, 0.0019414900000000 ] - [ 0.0022147100000000, 0.0012492100000000, 0.0020020000000000 ] - [ 0.0019884900000000, 0.0012205600000000, 0.0019888300000000 ] - [ -0.0136392100000000, 0.0113191500000000, 0.0094011000000000 ] - [ 0.0022016800000000, 0.0021252000000000, 0.0009025000000000 ] - [ 0.0023056300000000, 0.0020272400000000, 0.0010586100000000 ] - [ -0.0116806300000000, -0.0050964800000000, -0.0045395500000000 ] - [ -0.0005901800000000, 0.0025458000000000, 0.0003394400000000 ] - [ 0.0006642300000000, 0.0019985200000000, 0.0009174100000000 ] - [ 0.0006677400000000, 0.0021807000000000, 0.0010315400000000 ] - [ -0.0005309100000000, 0.0018894000000000, 0.0014524400000000 ] - [ -0.0046241300000000, -0.0022072600000000, -0.0005345100000000 ] - [ 0.0007083800000000, -0.0022846800000000, -0.0001800700000000 ] - [ 0.0008890900000000, -0.0020618400000000, -0.0009432900000000 ] - [ 0.0007898400000000, -0.0015610200000000, -0.0016178300000000 ] - [ -0.0015116400000000, -0.0021668100000000, -0.0010917600000000 ] - [ 0.0004575700000000, -0.0020137300000000, -0.0005459600000000 ] - [ 0.0006984600000000, -0.0021100000000000, -0.0009862600000000 ] - [ 0.0004654800000000, -0.0022146300000000, -0.0015058200000000 ] - [ -0.0021887600000000, 0.0022930500000000, -0.0011414900000000 ] - [ 0.0008490200000000, 0.0032398700000000, -0.0013157300000000 ] - [ 0.0007276700000000, 0.0022057200000000, -0.0009916800000000 ] - [ 0.0007457600000000, 0.0013959000000000, -0.0006426900000000 ] - [ -0.0007525000000000, 0.0019052000000000, -0.0012579900000000 ] - [ -0.0000431900000000, 0.0013941200000000, -0.0017226300000000 ] - [ 0.0007341400000000, 0.0022582700000000, -0.0009209100000000 ] - [ -0.0001819300000000, 0.0030296100000000, -0.0000945200000000 ] - [ -0.0004340900000000, -0.0015958800000000, 0.0013480500000000 ] - [ 0.0006513700000000, -0.0020655800000000, 0.0008702300000000 ] - [ 0.0006510500000000, -0.0023643600000000, 0.0009676700000000 ] - [ -0.0006833400000000, -0.0030517700000000, 0.0004173800000000 ] - [ -0.0007856400000000, -0.0021001100000000, 0.0010186400000000 ] - [ 0.0004499900000000, -0.0022957700000000, 0.0009973200000000 ] - [ 0.0005115700000000, -0.0020463200000000, 0.0009112800000000 ] - [ -0.0002038400000000, -0.0019363600000000, 0.0007669500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009503700000000, -0.0597961800000000, 0.0027185000000000 ] - [ 0.0014579900000000, 0.0019556400000000, 0.0018348300000000 ] - [ 0.0013514100000000, 0.0025518000000000, 0.0019122200000000 ] - [ 0.0013706400000000, 0.0019561100000000, 0.0017932700000000 ] - [ 0.0013211600000000, 0.0032098300000000, 0.0018842500000000 ] - [ 0.0014593400000000, 0.0035130800000000, 0.0018913000000000 ] - [ 0.0013533800000000, 0.0027165000000000, 0.0019212800000000 ] - [ 0.0010878300000000, 0.0035129700000000, 0.0017726200000000 ] - [ -0.0017475900000000, 0.0001947500000000, -0.0036028500000000 ] - [ 0.0011762100000000, -0.0026767600000000, -0.0018903800000000 ] - [ 0.0014345600000000, -0.0026740100000000, -0.0018727800000000 ] - [ 0.0046118900000000, 0.0001933600000000, -0.0031872800000000 ] - [ 0.0040196100000000, 0.0017889400000000, -0.0002497200000000 ] - [ 0.0014265300000000, -0.0026280000000000, -0.0020307900000000 ] - [ 0.0012777100000000, -0.0026286500000000, -0.0019847100000000 ] - [ -0.0015024300000000, 0.0017924400000000, -0.0020153500000000 ] - [ -0.0011901000000000, 0.0026730200000000, -0.0019983900000000 ] - [ -0.0012561300000000, 0.0027046400000000, -0.0019846800000000 ] - [ -0.0014051500000000, 0.0026764800000000, -0.0019644900000000 ] - [ -0.0014662400000000, 0.0028581800000000, -0.0017861400000000 ] - [ -0.0015505400000000, 0.0026732700000000, -0.0018262300000000 ] - [ -0.0014518700000000, 0.0027045100000000, -0.0018589900000000 ] - [ -0.0012812900000000, 0.0026758600000000, -0.0018832500000000 ] - [ -0.0011177200000000, 0.0028577200000000, -0.0018350900000000 ] - [ -0.0013930300000000, -0.0027018700000000, 0.0017137500000000 ] - [ -0.0010059300000000, -0.0026139400000000, 0.0017738700000000 ] - [ -0.0013612500000000, -0.0026888900000000, 0.0019395700000000 ] - [ -0.0017551200000000, -0.0026277500000000, 0.0017858100000000 ] - [ -0.0012979000000000, -0.0022064700000000, 0.0018503000000000 ] - [ -0.0014648600000000, -0.0023695000000000, 0.0019058800000000 ] - [ -0.0013450600000000, -0.0025992700000000, 0.0019501600000000 ] - [ -0.0012116900000000, -0.0024389400000000, 0.0019332600000000 ] - [ -0.0025595600000000, -0.0010252000000000, -0.0002425700000000 ] - [ -0.0036424200000000, -0.0025821200000000, -0.0030102800000000 ] - [ -0.0021890700000000, -0.0039685400000000, -0.0042038800000000 ] - [ -0.0011216500000000, -0.0027415100000000, -0.0030505400000000 ] - [ -0.0015173500000000, -0.0032825900000000, -0.0047802200000000 ] - [ -0.0020341300000000, -0.0037076700000000, -0.0041142800000000 ] - [ -0.0022096800000000, -0.0038044200000000, -0.0041359700000000 ] - [ -0.0022913200000000, -0.0037665900000000, -0.0041171500000000 ] - [ 0.0016590800000000, 0.0039335900000000, -0.0036247000000000 ] - [ 0.0022204500000000, 0.0038194400000000, -0.0040408300000000 ] - [ 0.0021684900000000, 0.0038865600000000, -0.0041935800000000 ] - [ 0.0020907100000000, 0.0038638300000000, -0.0040371700000000 ] - [ 0.0014987000000000, 0.0065324900000000, -0.0068291500000000 ] - [ 0.0019513000000000, 0.0038164600000000, -0.0044670500000000 ] - [ 0.0021876200000000, 0.0039195600000000, -0.0041065900000000 ] - [ 0.0022897700000000, 0.0038443300000000, -0.0043417600000000 ] - [ 0.0046425000000000, -0.0043162100000000, 0.0016900000000000 ] - [ 0.0022428000000000, -0.0039842700000000, 0.0041994100000000 ] - [ 0.0021230900000000, -0.0039766900000000, 0.0042017600000000 ] - [ 0.0012009300000000, -0.0048414700000000, 0.0028987500000000 ] - [ 0.0022947800000000, -0.0033304600000000, 0.0038663700000000 ] - [ 0.0021519600000000, -0.0036931000000000, 0.0040566300000000 ] - [ 0.0022558900000000, -0.0037272700000000, 0.0040614200000000 ] - [ 0.0022924100000000, -0.0033956900000000, 0.0038219500000000 ] - [ -0.0021825700000000, 0.0028695800000000, 0.0039350600000000 ] - [ -0.0022861400000000, 0.0037503200000000, 0.0040177800000000 ] - [ -0.0021067000000000, 0.0037532100000000, 0.0039923700000000 ] - [ -0.0024053100000000, 0.0026283500000000, 0.0044771300000000 ] - [ -0.0022249100000000, 0.0044589200000000, 0.0046783200000000 ] - [ -0.0019576900000000, 0.0041435800000000, 0.0043217800000000 ] - [ -0.0023163000000000, 0.0040372300000000, 0.0042986700000000 ] - [ -0.0021411600000000, 0.0043962500000000, 0.0044740100000000 ] - [ -0.0025098200000000, 0.0012154600000000, 0.0095136600000000 ] - [ -0.0022908100000000, -0.0009784000000000, 0.0016664200000000 ] - [ -0.0020374800000000, -0.0012080800000000, 0.0019727200000000 ] - [ -0.0020053900000000, -0.0011886500000000, 0.0019686000000000 ] - [ -0.0019108100000000, -0.0015028400000000, 0.0021595600000000 ] - [ -0.0015557900000000, -0.0018732400000000, 0.0023268700000000 ] - [ -0.0020604100000000, -0.0012798800000000, 0.0019889500000000 ] - [ -0.0020712800000000, -0.0012835200000000, 0.0019636000000000 ] - [ 0.0019953400000000, -0.0010582800000000, -0.0020534400000000 ] - [ 0.0020780600000000, -0.0012206100000000, -0.0019783600000000 ] - [ 0.0020166400000000, -0.0011771300000000, -0.0019377400000000 ] - [ 0.0018967700000000, -0.0011260900000000, -0.0020970500000000 ] - [ 0.0020229000000000, -0.0012997500000000, -0.0019737200000000 ] - [ 0.0020184000000000, -0.0012517800000000, -0.0019929200000000 ] - [ 0.0019976700000000, -0.0012899000000000, -0.0019855000000000 ] - [ 0.0021116500000000, -0.0014108600000000, -0.0020168100000000 ] - [ 0.0013733300000000, 0.0086867000000000, -0.0093017600000000 ] - [ -0.0020495000000000, 0.0012728100000000, -0.0019770700000000 ] - [ -0.0020118300000000, 0.0012346400000000, -0.0019699700000000 ] - [ -0.0019316600000000, 0.0013516600000000, -0.0019016100000000 ] - [ -0.0020143600000000, 0.0007287200000000, -0.0021355700000000 ] - [ -0.0020101800000000, 0.0010313300000000, -0.0019217100000000 ] - [ -0.0020906600000000, 0.0012211700000000, -0.0019766200000000 ] - [ -0.0023532800000000, 0.0010209400000000, -0.0020281200000000 ] - [ 0.0023749600000000, 0.0016809300000000, 0.0019111700000000 ] - [ 0.0020849700000000, 0.0013729500000000, 0.0018699900000000 ] - [ 0.0020491400000000, 0.0012789700000000, 0.0019680700000000 ] - [ 0.0023103900000000, 0.0015674800000000, 0.0020682500000000 ] - [ 0.0018850300000000, 0.0010374600000000, 0.0022222700000000 ] - [ 0.0020485200000000, 0.0011929800000000, 0.0020173900000000 ] - [ 0.0020432700000000, 0.0011886000000000, 0.0019602100000000 ] - [ 0.0020319100000000, 0.0011238900000000, 0.0019749900000000 ] - [ -0.0104516600000000, 0.0130400600000000, 0.0078696500000000 ] - [ 0.0001343800000000, 0.0024956600000000, 0.0011414000000000 ] - [ -0.0001009000000000, 0.0024504300000000, 0.0011468000000000 ] - [ 0.0073638100000000, 0.0106439000000000, 0.0049888900000000 ] - [ -0.0001591400000000, 0.0008284300000000, 0.0018589900000000 ] - [ -0.0000118300000000, 0.0019716800000000, 0.0009952400000000 ] - [ 0.0001429700000000, 0.0020272400000000, 0.0009773100000000 ] - [ 0.0001533800000000, 0.0007347600000000, 0.0020461200000000 ] - [ 0.0017588300000000, 0.0137384800000000, -0.0117016500000000 ] - [ 0.0007935900000000, -0.0010685900000000, -0.0004523800000000 ] - [ 0.0000598400000000, -0.0020853200000000, -0.0009336900000000 ] - [ -0.0007386900000000, -0.0013188600000000, -0.0004625300000000 ] - [ 0.0002489200000000, -0.0033082400000000, -0.0016994100000000 ] - [ -0.0008432400000000, -0.0028627600000000, -0.0014459500000000 ] - [ 0.0000100800000000, -0.0021962800000000, -0.0009182400000000 ] - [ 0.0009323900000000, -0.0025607400000000, -0.0017467200000000 ] - [ 0.0000243200000000, 0.0021055700000000, -0.0004566400000000 ] - [ -0.0006270000000000, 0.0015992300000000, -0.0009887500000000 ] - [ -0.0000284500000000, 0.0021532700000000, -0.0009889800000000 ] - [ 0.0004491700000000, 0.0019025100000000, -0.0008078600000000 ] - [ 0.0000859000000000, 0.0012601200000000, -0.0015640700000000 ] - [ 0.0000238300000000, 0.0017529100000000, -0.0011528500000000 ] - [ -0.0000214100000000, 0.0021254000000000, -0.0009550800000000 ] - [ -0.0000724100000000, 0.0016930600000000, -0.0012770100000000 ] - [ -0.0002704900000000, -0.0019728500000000, 0.0009187300000000 ] - [ -0.0001804700000000, -0.0020984900000000, 0.0010865700000000 ] - [ 0.0001309200000000, -0.0020767000000000, 0.0010742700000000 ] - [ 0.0002350000000000, -0.0019602700000000, 0.0006597400000000 ] - [ 0.0006307500000000, -0.0027284200000000, 0.0011998000000000 ] - [ 0.0001405700000000, -0.0023579100000000, 0.0008882500000000 ] - [ -0.0001670600000000, -0.0022817400000000, 0.0009054200000000 ] - [ -0.0007600800000000, -0.0027719900000000, 0.0011844500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0034049800000000, 0.0651083100000000, 0.0009835000000000 ] - [ 0.0012460700000000, 0.0033648900000000, 0.0020298800000000 ] - [ 0.0013599800000000, 0.0027701900000000, 0.0019512000000000 ] - [ 0.0013375500000000, 0.0033653700000000, 0.0020741000000000 ] - [ 0.0013884900000000, 0.0021116100000000, 0.0019808000000000 ] - [ 0.0012468900000000, 0.0018108100000000, 0.0019735400000000 ] - [ 0.0013553100000000, 0.0026073900000000, 0.0019422900000000 ] - [ 0.0016139900000000, 0.0018105200000000, 0.0020910300000000 ] - [ 0.0044818000000000, -0.0055435000000000, -0.0002428600000000 ] - [ 0.0015308600000000, -0.0026492800000000, -0.0019753000000000 ] - [ 0.0012716800000000, -0.0026467600000000, -0.0019945400000000 ] - [ -0.0019440800000000, -0.0055453000000000, -0.0006623900000000 ] - [ -0.0012860800000000, -0.0070677300000000, -0.0035989300000000 ] - [ 0.0012805900000000, -0.0026934100000000, -0.0018353700000000 ] - [ 0.0014298800000000, -0.0026935300000000, -0.0018829400000000 ] - [ 0.0041798900000000, -0.0070644500000000, -0.0018496000000000 ] - [ -0.0015157300000000, 0.0026496600000000, -0.0018660800000000 ] - [ -0.0014479600000000, 0.0026195700000000, -0.0018800100000000 ] - [ -0.0013034000000000, 0.0026465500000000, -0.0019007900000000 ] - [ -0.0012410900000000, 0.0024639400000000, -0.0020784800000000 ] - [ -0.0011546700000000, 0.0026498900000000, -0.0020402000000000 ] - [ -0.0012529900000000, 0.0026194300000000, -0.0020051000000000 ] - [ -0.0014275600000000, 0.0026465900000000, -0.0019798400000000 ] - [ -0.0015904200000000, 0.0024638600000000, -0.0020328200000000 ] - [ -0.0013154700000000, -0.0026238100000000, 0.0021486600000000 ] - [ -0.0017036700000000, -0.0027124100000000, 0.0020922200000000 ] - [ -0.0013457700000000, -0.0026338800000000, 0.0019279200000000 ] - [ -0.0009502700000000, -0.0026974100000000, 0.0020793300000000 ] - [ -0.0014096700000000, -0.0031180100000000, 0.0020164300000000 ] - [ -0.0012425900000000, -0.0029539000000000, 0.0019605900000000 ] - [ -0.0013645100000000, -0.0027242700000000, 0.0019166200000000 ] - [ -0.0014950800000000, -0.0028840500000000, 0.0019305900000000 ] - [ -0.0018239100000000, -0.0067450200000000, -0.0080610300000000 ] - [ -0.0007508500000000, -0.0051726500000000, -0.0052537000000000 ] - [ -0.0021928800000000, -0.0037831500000000, -0.0040631800000000 ] - [ -0.0032544600000000, -0.0050071300000000, -0.0052098000000000 ] - [ -0.0028589800000000, -0.0044495600000000, -0.0035068600000000 ] - [ -0.0023547200000000, -0.0040465700000000, -0.0041554400000000 ] - [ -0.0021721400000000, -0.0039511800000000, -0.0041362500000000 ] - [ -0.0020956900000000, -0.0039880400000000, -0.0041525100000000 ] - [ 0.0027244600000000, 0.0038265600000000, -0.0046274200000000 ] - [ 0.0021619500000000, 0.0039361100000000, -0.0042290800000000 ] - [ 0.0022165700000000, 0.0038687200000000, -0.0040738900000000 ] - [ 0.0022968300000000, 0.0038883800000000, -0.0042300800000000 ] - [ 0.0028844100000000, 0.0012103000000000, -0.0014315900000000 ] - [ 0.0024332000000000, 0.0039378700000000, -0.0037978100000000 ] - [ 0.0021957300000000, 0.0038331400000000, -0.0041616800000000 ] - [ 0.0020979100000000, 0.0039126400000000, -0.0039250100000000 ] - [ -0.0002643700000000, -0.0034409400000000, 0.0065890500000000 ] - [ 0.0021444500000000, -0.0037710600000000, 0.0040690200000000 ] - [ 0.0022611200000000, -0.0037795600000000, 0.0040699500000000 ] - [ 0.0031919300000000, -0.0029235000000000, 0.0053675000000000 ] - [ 0.0020900100000000, -0.0044230900000000, 0.0044015500000000 ] - [ 0.0022341400000000, -0.0040602000000000, 0.0042103300000000 ] - [ 0.0021264500000000, -0.0040283300000000, 0.0042085100000000 ] - [ 0.0020924700000000, -0.0043568500000000, 0.0044460300000000 ] - [ -0.0022093900000000, 0.0048869500000000, 0.0043317200000000 ] - [ -0.0020974400000000, 0.0040029900000000, 0.0042503700000000 ] - [ -0.0022768200000000, 0.0040012300000000, 0.0042737400000000 ] - [ -0.0019630000000000, 0.0051505500000000, 0.0037745500000000 ] - [ -0.0021582500000000, 0.0032929200000000, 0.0035898300000000 ] - [ -0.0024263900000000, 0.0036145100000000, 0.0039476100000000 ] - [ -0.0020671700000000, 0.0037191800000000, 0.0039729600000000 ] - [ -0.0022431200000000, 0.0033594700000000, 0.0037978500000000 ] - [ -0.0016857800000000, -0.0036434800000000, -0.0053126400000000 ] - [ -0.0018089700000000, -0.0014959400000000, 0.0022933600000000 ] - [ -0.0020638700000000, -0.0012671900000000, 0.0019905200000000 ] - [ -0.0020944300000000, -0.0012862300000000, 0.0019840000000000 ] - [ -0.0021890000000000, -0.0009716000000000, 0.0018062400000000 ] - [ -0.0025462400000000, -0.0005946300000000, 0.0016287400000000 ] - [ -0.0020474000000000, -0.0011932000000000, 0.0019697500000000 ] - [ -0.0020285200000000, -0.0011863900000000, 0.0019955400000000 ] - [ 0.0021038800000000, -0.0014092100000000, -0.0019025100000000 ] - [ 0.0020200600000000, -0.0012513500000000, -0.0019829700000000 ] - [ 0.0020855200000000, -0.0012945600000000, -0.0020214500000000 ] - [ 0.0022104400000000, -0.0013479600000000, -0.0018525100000000 ] - [ 0.0020734700000000, -0.0011731500000000, -0.0019862200000000 ] - [ 0.0020846000000000, -0.0012165600000000, -0.0019608300000000 ] - [ 0.0021046000000000, -0.0011807200000000, -0.0019683400000000 ] - [ 0.0019863600000000, -0.0010568500000000, -0.0019447500000000 ] - [ -0.0051952000000000, -0.0058922700000000, 0.0049833000000000 ] - [ -0.0020500800000000, 0.0011993600000000, -0.0019830500000000 ] - [ -0.0020808100000000, 0.0012381700000000, -0.0019934200000000 ] - [ -0.0021632800000000, 0.0011192300000000, -0.0020560400000000 ] - [ -0.0020832900000000, 0.0017469500000000, -0.0018244600000000 ] - [ -0.0020937800000000, 0.0014416000000000, -0.0020323700000000 ] - [ -0.0020108900000000, 0.0012506400000000, -0.0019825700000000 ] - [ -0.0017521200000000, 0.0014513400000000, -0.0019279400000000 ] - [ 0.0017185900000000, 0.0007841700000000, 0.0020465600000000 ] - [ 0.0020223400000000, 0.0010952000000000, 0.0020849400000000 ] - [ 0.0020493700000000, 0.0011892100000000, 0.0019935300000000 ] - [ 0.0017938300000000, 0.0009034000000000, 0.0018819000000000 ] - [ 0.0022155300000000, 0.0014356500000000, 0.0017406600000000 ] - [ 0.0020498800000000, 0.0012812000000000, 0.0019402300000000 ] - [ 0.0020527100000000, 0.0012803100000000, 0.0020019100000000 ] - [ 0.0020722200000000, 0.0013506500000000, 0.0019814600000000 ] - [ 0.0107633600000000, -0.0087720600000000, -0.0061008200000000 ] - [ -0.0000830100000000, 0.0018069600000000, 0.0007953000000000 ] - [ 0.0001499100000000, 0.0018532200000000, 0.0007892600000000 ] - [ -0.0075084400000000, -0.0063667500000000, -0.0031643800000000 ] - [ 0.0002102700000000, 0.0034880100000000, 0.0000797900000000 ] - [ 0.0000623100000000, 0.0023291000000000, 0.0009404000000000 ] - [ -0.0000900300000000, 0.0022717200000000, 0.0009585600000000 ] - [ -0.0001046000000000, 0.0035630900000000, -0.0001058800000000 ] - [ -0.0017208300000000, -0.0184095700000000, 0.0103053200000000 ] - [ -0.0007480100000000, -0.0032370000000000, -0.0014857900000000 ] - [ -0.0000084400000000, -0.0022138200000000, -0.0010033000000000 ] - [ 0.0007880300000000, -0.0029866200000000, -0.0014805300000000 ] - [ -0.0001957300000000, -0.0009885800000000, -0.0002338500000000 ] - [ 0.0008954500000000, -0.0014378400000000, -0.0004863300000000 ] - [ 0.0000416400000000, -0.0021061800000000, -0.0010167800000000 ] - [ -0.0008800100000000, -0.0017392300000000, -0.0001922000000000 ] - [ -0.0000802300000000, 0.0022000100000000, -0.0014852800000000 ] - [ 0.0005822400000000, 0.0027070600000000, -0.0009522200000000 ] - [ -0.0000198400000000, 0.0021497200000000, -0.0009438300000000 ] - [ -0.0005010400000000, 0.0024006400000000, -0.0011285900000000 ] - [ -0.0001368900000000, 0.0030384100000000, -0.0003738000000000 ] - [ -0.0000782300000000, 0.0025463500000000, -0.0007828000000000 ] - [ -0.0000273400000000, 0.0021727200000000, -0.0009812800000000 ] - [ 0.0000250600000000, 0.0026049700000000, -0.0006597800000000 ] - [ 0.0002183700000000, -0.0023261400000000, 0.0010154600000000 ] - [ 0.0001302700000000, -0.0022021100000000, 0.0008492300000000 ] - [ -0.0001808600000000, -0.0022239800000000, 0.0008617200000000 ] - [ -0.0002852500000000, -0.0023344700000000, 0.0012804800000000 ] - [ -0.0006850200000000, -0.0015700500000000, 0.0007331400000000 ] - [ -0.0001929300000000, -0.0019461200000000, 0.0010449800000000 ] - [ 0.0001172100000000, -0.0020209300000000, 0.0010277600000000 ] - [ 0.0007138600000000, -0.0015279300000000, 0.0007467900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0175843100000000, 0.0036089200000000, -0.0661038900000000 ] - [ 0.0007728900000000, 0.0025046200000000, 0.0010153900000000 ] - [ 0.0012971800000000, 0.0026252900000000, 0.0018291000000000 ] - [ 0.0018715500000000, 0.0025484800000000, 0.0010154400000000 ] - [ 0.0014111300000000, 0.0025942700000000, 0.0017081100000000 ] - [ 0.0014245900000000, 0.0024886400000000, 0.0017779900000000 ] - [ 0.0013023200000000, 0.0026345700000000, 0.0018919800000000 ] - [ 0.0010930000000000, 0.0026018700000000, 0.0017758500000000 ] - [ 0.0026499200000000, -0.0038995600000000, -0.0035356800000000 ] - [ 0.0013875500000000, -0.0025864900000000, -0.0021399200000000 ] - [ 0.0011042200000000, -0.0026023900000000, -0.0021400400000000 ] - [ -0.0002629300000000, -0.0043261500000000, -0.0035372800000000 ] - [ 0.0015643300000000, -0.0027340600000000, -0.0024440000000000 ] - [ 0.0013779300000000, -0.0026945100000000, -0.0020122700000000 ] - [ 0.0012093200000000, -0.0027434600000000, -0.0020125500000000 ] - [ -0.0000676800000000, -0.0009740400000000, -0.0024382700000000 ] - [ -0.0013574300000000, 0.0025405700000000, -0.0013280600000000 ] - [ -0.0015203800000000, 0.0025748000000000, -0.0016942400000000 ] - [ -0.0012491000000000, 0.0025991700000000, -0.0016288400000000 ] - [ -0.0014118800000000, 0.0025478900000000, -0.0012380200000000 ] - [ -0.0013221500000000, 0.0027111600000000, -0.0013287000000000 ] - [ -0.0014872800000000, 0.0026981600000000, -0.0016937400000000 ] - [ -0.0013508700000000, 0.0026771500000000, -0.0016262600000000 ] - [ -0.0013286100000000, 0.0025001900000000, -0.0012375500000000 ] - [ -0.0011706500000000, -0.0024288600000000, 0.0026254000000000 ] - [ -0.0011526300000000, -0.0024863900000000, 0.0029498000000000 ] - [ -0.0013843000000000, -0.0026517800000000, 0.0020094200000000 ] - [ -0.0014823200000000, -0.0024975100000000, 0.0031297100000000 ] - [ -0.0011404200000000, -0.0025647500000000, 0.0027952800000000 ] - [ -0.0011781900000000, -0.0026186100000000, 0.0023834800000000 ] - [ -0.0014016300000000, -0.0026629400000000, 0.0020498400000000 ] - [ -0.0014161000000000, -0.0026478500000000, 0.0022571300000000 ] - [ -0.0025353000000000, 0.0010354000000000, 0.0000486400000000 ] - [ -0.0043651800000000, -0.0023003400000000, -0.0023731200000000 ] - [ -0.0022865700000000, -0.0038381700000000, -0.0041932500000000 ] - [ -0.0006761300000000, -0.0023563300000000, -0.0025789000000000 ] - [ -0.0023795800000000, -0.0041981400000000, -0.0041871400000000 ] - [ -0.0023167400000000, -0.0040367000000000, -0.0042176200000000 ] - [ -0.0022335500000000, -0.0039093800000000, -0.0042059100000000 ] - [ -0.0020853900000000, -0.0040705400000000, -0.0042563000000000 ] - [ 0.0017299500000000, 0.0041962600000000, -0.0038024400000000 ] - [ 0.0024052200000000, 0.0039985800000000, -0.0039846500000000 ] - [ 0.0021633000000000, 0.0038678300000000, -0.0040198100000000 ] - [ 0.0018788600000000, 0.0039991500000000, -0.0039569900000000 ] - [ 0.0031356200000000, 0.0008401100000000, -0.0008154300000000 ] - [ 0.0025538500000000, 0.0035640500000000, -0.0040115400000000 ] - [ 0.0021551200000000, 0.0038963900000000, -0.0040998800000000 ] - [ 0.0019047400000000, 0.0035408000000000, -0.0040286000000000 ] - [ -0.0010778000000000, -0.0047276800000000, 0.0088630400000000 ] - [ 0.0019590300000000, -0.0039617200000000, 0.0041921800000000 ] - [ 0.0022389800000000, -0.0038527700000000, 0.0041522800000000 ] - [ 0.0047256600000000, -0.0049898200000000, 0.0077786700000000 ] - [ 0.0020468900000000, -0.0037284700000000, 0.0041780600000000 ] - [ 0.0020448700000000, -0.0037664800000000, 0.0042265100000000 ] - [ 0.0022021500000000, -0.0038420400000000, 0.0041487300000000 ] - [ 0.0023757300000000, -0.0035709400000000, 0.0041086200000000 ] - [ 0.0007709000000000, 0.0036065700000000, 0.0067466800000000 ] - [ -0.0021057700000000, 0.0039375200000000, 0.0041107100000000 ] - [ -0.0023700300000000, 0.0039417900000000, 0.0041345500000000 ] - [ -0.0066780100000000, 0.0023239000000000, 0.0099107200000000 ] - [ -0.0020442700000000, 0.0037361700000000, 0.0040803800000000 ] - [ -0.0021720000000000, 0.0038360900000000, 0.0041149600000000 ] - [ -0.0023570700000000, 0.0038560800000000, 0.0041613000000000 ] - [ -0.0021892400000000, 0.0037041200000000, 0.0041667900000000 ] - [ -0.0050904000000000, 0.0074607800000000, 0.0150167400000000 ] - [ -0.0021260800000000, -0.0013502700000000, 0.0023488800000000 ] - [ -0.0020831100000000, -0.0012425900000000, 0.0020301400000000 ] - [ -0.0020404100000000, -0.0012056200000000, 0.0021289700000000 ] - [ -0.0020539400000000, -0.0012680500000000, 0.0020572400000000 ] - [ -0.0021628000000000, -0.0011052000000000, 0.0019427100000000 ] - [ -0.0020538300000000, -0.0012394800000000, 0.0020080800000000 ] - [ -0.0019484000000000, -0.0012226900000000, 0.0020314600000000 ] - [ 0.0014941100000000, -0.0008873100000000, -0.0027163500000000 ] - [ 0.0020667400000000, -0.0012293300000000, -0.0020347500000000 ] - [ 0.0020721400000000, -0.0012440000000000, -0.0020986600000000 ] - [ 0.0017248800000000, -0.0009884500000000, -0.0023587600000000 ] - [ 0.0020747100000000, -0.0012131000000000, -0.0021132000000000 ] - [ 0.0020661500000000, -0.0012161700000000, -0.0020312500000000 ] - [ 0.0021005100000000, -0.0012641700000000, -0.0020668300000000 ] - [ 0.0021259700000000, -0.0013311000000000, -0.0021843500000000 ] - [ -0.0054449200000000, -0.0070633600000000, 0.0028300400000000 ] - [ -0.0019923400000000, 0.0012902500000000, -0.0019136000000000 ] - [ -0.0020249700000000, 0.0012549900000000, -0.0019306300000000 ] - [ -0.0018790300000000, 0.0013000700000000, -0.0015215800000000 ] - [ -0.0016396900000000, 0.0010481200000000, -0.0014706600000000 ] - [ -0.0019302100000000, 0.0010598700000000, -0.0017502900000000 ] - [ -0.0020357600000000, 0.0012192200000000, -0.0018964200000000 ] - [ -0.0018078800000000, 0.0012867100000000, -0.0014885900000000 ] - [ 0.0020533300000000, 0.0011367300000000, 0.0013582600000000 ] - [ 0.0022658000000000, 0.0013237300000000, 0.0017182300000000 ] - [ 0.0020462500000000, 0.0012453300000000, 0.0019181100000000 ] - [ 0.0017980500000000, 0.0011537300000000, 0.0016421400000000 ] - [ 0.0019912600000000, 0.0012714700000000, 0.0017817500000000 ] - [ 0.0020057900000000, 0.0012212200000000, 0.0019121800000000 ] - [ 0.0020333400000000, 0.0012354500000000, 0.0019380600000000 ] - [ 0.0020076000000000, 0.0011994400000000, 0.0018651100000000 ] - [ -0.0076280700000000, 0.0082301200000000, 0.0097024600000000 ] - [ 0.0005600500000000, 0.0022865600000000, 0.0013773500000000 ] - [ -0.0002490800000000, 0.0022425000000000, 0.0013058900000000 ] - [ 0.0053059500000000, 0.0060956000000000, 0.0086410000000000 ] - [ 0.0000787900000000, 0.0023926600000000, 0.0014003900000000 ] - [ 0.0000558900000000, 0.0021571900000000, 0.0011625200000000 ] - [ 0.0001286100000000, 0.0022313400000000, 0.0012381600000000 ] - [ -0.0002459300000000, 0.0020545200000000, 0.0017786100000000 ] - [ -0.0027933100000000, -0.0123096000000000, 0.0111914700000000 ] - [ -0.0007474000000000, -0.0021044500000000, -0.0001469600000000 ] - [ 0.0001644800000000, -0.0021738300000000, -0.0009166100000000 ] - [ 0.0014552700000000, -0.0019605900000000, -0.0000535100000000 ] - [ -0.0001929000000000, -0.0024692700000000, -0.0007485600000000 ] - [ -0.0001190300000000, -0.0021803400000000, -0.0008745100000000 ] - [ 0.0001328500000000, -0.0021079700000000, -0.0008992100000000 ] - [ 0.0003690000000000, -0.0020589600000000, -0.0011473000000000 ] - [ -0.0001661400000000, 0.0029909000000000, -0.0020035500000000 ] - [ 0.0010970400000000, 0.0030807700000000, -0.0017387300000000 ] - [ 0.0000979900000000, 0.0021990200000000, -0.0010696400000000 ] - [ -0.0008861900000000, 0.0027062600000000, -0.0017375700000000 ] - [ -0.0001402900000000, 0.0009344000000000, -0.0024404800000000 ] - [ -0.0000072500000000, 0.0016577100000000, -0.0017131100000000 ] - [ 0.0001154400000000, 0.0021128700000000, -0.0010870400000000 ] - [ 0.0001165700000000, 0.0015943400000000, -0.0016295000000000 ] - [ -0.0005040600000000, -0.0030556300000000, -0.0002874400000000 ] - [ -0.0000647300000000, -0.0021368700000000, 0.0008084600000000 ] - [ 0.0001347800000000, -0.0021936700000000, 0.0007269700000000 ] - [ -0.0001398100000000, -0.0034532300000000, -0.0008972800000000 ] - [ -0.0009504900000000, -0.0016357100000000, 0.0001695600000000 ] - [ -0.0002002300000000, -0.0021203800000000, 0.0007048000000000 ] - [ 0.0002003700000000, -0.0021122500000000, 0.0006701700000000 ] - [ 0.0006250500000000, -0.0015979200000000, 0.0000951600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0147469100000000, 0.0018988200000000, 0.0691525100000000 ] - [ 0.0019330900000000, 0.0028061700000000, 0.0028509300000000 ] - [ 0.0014158100000000, 0.0026835900000000, 0.0020331700000000 ] - [ 0.0008352500000000, 0.0027646100000000, 0.0028503800000000 ] - [ 0.0012982600000000, 0.0027105100000000, 0.0021579600000000 ] - [ 0.0012806400000000, 0.0028271200000000, 0.0020903200000000 ] - [ 0.0014068600000000, 0.0026761600000000, 0.0019718400000000 ] - [ 0.0016151600000000, 0.0027049900000000, 0.0020887900000000 ] - [ 0.0000423300000000, -0.0013949600000000, -0.0003450700000000 ] - [ 0.0013190700000000, -0.0027280100000000, -0.0017248800000000 ] - [ 0.0016029900000000, -0.0027072900000000, -0.0017262200000000 ] - [ 0.0029724200000000, -0.0009866300000000, -0.0003467000000000 ] - [ 0.0011372100000000, -0.0025879800000000, -0.0014326500000000 ] - [ 0.0013290800000000, -0.0026128200000000, -0.0018529000000000 ] - [ 0.0015012600000000, -0.0025671300000000, -0.0018535100000000 ] - [ 0.0027797800000000, -0.0043431200000000, -0.0014271900000000 ] - [ -0.0013518100000000, 0.0027734900000000, -0.0025355500000000 ] - [ -0.0011831700000000, 0.0027398000000000, -0.0021707200000000 ] - [ -0.0014620600000000, 0.0027139500000000, -0.0022376100000000 ] - [ -0.0012966000000000, 0.0027643300000000, -0.0026271700000000 ] - [ -0.0013843700000000, 0.0025986600000000, -0.0025357900000000 ] - [ -0.0012184700000000, 0.0026134000000000, -0.0021701900000000 ] - [ -0.0013595700000000, 0.0026337200000000, -0.0022354900000000 ] - [ -0.0013795600000000, 0.0028116300000000, -0.0026262700000000 ] - [ -0.0015393800000000, -0.0028833500000000, 0.0012384200000000 ] - [ -0.0015543900000000, -0.0028238400000000, 0.0009151500000000 ] - [ -0.0013236800000000, -0.0026595700000000, 0.0018569200000000 ] - [ -0.0012267900000000, -0.0028109200000000, 0.0007339400000000 ] - [ -0.0015684700000000, -0.0027511000000000, 0.0010708800000000 ] - [ -0.0015302200000000, -0.0026924800000000, 0.0014824900000000 ] - [ -0.0013090200000000, -0.0026490300000000, 0.0018162500000000 ] - [ -0.0012930100000000, -0.0026639800000000, 0.0016064900000000 ] - [ -0.0018431900000000, -0.0088398200000000, -0.0083468400000000 ] - [ -0.0000222700000000, -0.0054462300000000, -0.0059012000000000 ] - [ -0.0020916800000000, -0.0039117600000000, -0.0040736400000000 ] - [ -0.0036909600000000, -0.0053840200000000, -0.0056848300000000 ] - [ -0.0019992800000000, -0.0035422600000000, -0.0040829700000000 ] - [ -0.0020668800000000, -0.0037132000000000, -0.0040481400000000 ] - [ -0.0021442200000000, -0.0038430100000000, -0.0040639200000000 ] - [ -0.0022965200000000, -0.0036809600000000, -0.0040098100000000 ] - [ 0.0026485500000000, 0.0035693500000000, -0.0044510100000000 ] - [ 0.0019736000000000, 0.0037598300000000, -0.0042858100000000 ] - [ 0.0022173300000000, 0.0038880800000000, -0.0042475400000000 ] - [ 0.0025043100000000, 0.0037551200000000, -0.0043123400000000 ] - [ 0.0012474300000000, 0.0068939700000000, -0.0074221200000000 ] - [ 0.0018263000000000, 0.0041859500000000, -0.0042580800000000 ] - [ 0.0022235200000000, 0.0038552000000000, -0.0041679900000000 ] - [ 0.0024762800000000, 0.0042113800000000, -0.0042396400000000 ] - [ 0.0054780600000000, -0.0030296500000000, -0.0006266000000000 ] - [ 0.0024251900000000, -0.0037931300000000, 0.0040761200000000 ] - [ 0.0021402100000000, -0.0039024200000000, 0.0041187100000000 ] - [ -0.0003772500000000, -0.0027554300000000, 0.0004419100000000 ] - [ 0.0023336400000000, -0.0040281400000000, 0.0040902700000000 ] - [ 0.0023362900000000, -0.0039861300000000, 0.0040410100000000 ] - [ 0.0021765800000000, -0.0039122700000000, 0.0041199200000000 ] - [ 0.0020027100000000, -0.0041869000000000, 0.0041616100000000 ] - [ -0.0051276000000000, 0.0041401600000000, 0.0015499900000000 ] - [ -0.0022733500000000, 0.0038133900000000, 0.0041567100000000 ] - [ -0.0020106600000000, 0.0038122000000000, 0.0041309200000000 ] - [ 0.0022500300000000, 0.0054141800000000, -0.0015874100000000 ] - [ -0.0023366000000000, 0.0040128900000000, 0.0041833000000000 ] - [ -0.0022087600000000, 0.0039188900000000, 0.0041512100000000 ] - [ -0.0020215600000000, 0.0038969200000000, 0.0041083200000000 ] - [ -0.0021905300000000, 0.0040470400000000, 0.0041005100000000 ] - [ 0.0007065100000000, -0.0094949700000000, -0.0105483200000000 ] - [ -0.0019701300000000, -0.0011248100000000, 0.0016070800000000 ] - [ -0.0020168300000000, -0.0012304600000000, 0.0019268800000000 ] - [ -0.0020579100000000, -0.0012673400000000, 0.0018175900000000 ] - [ -0.0020447200000000, -0.0012043200000000, 0.0019027000000000 ] - [ -0.0019339500000000, -0.0013660900000000, 0.0020100400000000 ] - [ -0.0020527700000000, -0.0012309700000000, 0.0019433100000000 ] - [ -0.0021513500000000, -0.0012447400000000, 0.0019205500000000 ] - [ 0.0025990600000000, -0.0015736700000000, -0.0012370200000000 ] - [ 0.0020307600000000, -0.0012405700000000, -0.0019188700000000 ] - [ 0.0020300300000000, -0.0012257500000000, -0.0018529600000000 ] - [ 0.0023788100000000, -0.0014813500000000, -0.0015881000000000 ] - [ 0.0020207900000000, -0.0012574600000000, -0.0018385700000000 ] - [ 0.0020363200000000, -0.0012509500000000, -0.0019148500000000 ] - [ 0.0020003200000000, -0.0012046500000000, -0.0018791500000000 ] - [ 0.0019716300000000, -0.0011347700000000, -0.0017683000000000 ] - [ 0.0014840100000000, 0.0097812300000000, -0.0068512600000000 ] - [ -0.0021046200000000, 0.0011802900000000, -0.0020405300000000 ] - [ -0.0020674800000000, 0.0012152100000000, -0.0020251200000000 ] - [ -0.0022233000000000, 0.0011715600000000, -0.0024335700000000 ] - [ -0.0024566400000000, 0.0014222400000000, -0.0024862600000000 ] - [ -0.0021712500000000, 0.0014114600000000, -0.0021973600000000 ] - [ -0.0020650400000000, 0.0012506100000000, -0.0020547600000000 ] - [ -0.0022960900000000, 0.0011858400000000, -0.0024586800000000 ] - [ 0.0020410000000000, 0.0013296400000000, 0.0025981000000000 ] - [ 0.0018397900000000, 0.0011419100000000, 0.0022315000000000 ] - [ 0.0020526600000000, 0.0012206700000000, 0.0020360900000000 ] - [ 0.0023064100000000, 0.0013142000000000, 0.0022987700000000 ] - [ 0.0021123500000000, 0.0012006600000000, 0.0021713900000000 ] - [ 0.0020929800000000, 0.0012509700000000, 0.0020380000000000 ] - [ 0.0020627000000000, 0.0012315900000000, 0.0020165300000000 ] - [ 0.0020962100000000, 0.0012735200000000, 0.0020834000000000 ] - [ 0.0079571300000000, -0.0041054700000000, -0.0078221500000000 ] - [ -0.0005108800000000, 0.0020150900000000, 0.0005602100000000 ] - [ 0.0002960300000000, 0.0020618800000000, 0.0006327500000000 ] - [ -0.0054436900000000, -0.0019091900000000, -0.0067134300000000 ] - [ -0.0000308600000000, 0.0019152900000000, 0.0005331500000000 ] - [ -0.0000056400000000, 0.0021408100000000, 0.0007740300000000 ] - [ -0.0000802600000000, 0.0020645900000000, 0.0006998400000000 ] - [ 0.0002935400000000, 0.0022548000000000, 0.0001514800000000 ] - [ 0.0028009900000000, 0.0074537900000000, -0.0126780200000000 ] - [ 0.0007943300000000, -0.0021896000000000, -0.0017858500000000 ] - [ -0.0001148500000000, -0.0021241300000000, -0.0010211200000000 ] - [ -0.0014040300000000, -0.0023365500000000, -0.0018834400000000 ] - [ 0.0002440100000000, -0.0018203100000000, -0.0011870300000000 ] - [ 0.0001736000000000, -0.0021216900000000, -0.0010580200000000 ] - [ -0.0000821400000000, -0.0021937900000000, -0.0010377000000000 ] - [ -0.0003268100000000, -0.0022390700000000, -0.0007854000000000 ] - [ 0.0001173800000000, 0.0013073400000000, 0.0000581500000000 ] - [ -0.0011477300000000, 0.0012145400000000, -0.0002038700000000 ] - [ -0.0001456200000000, 0.0021019000000000, -0.0008666400000000 ] - [ 0.0008382400000000, 0.0015915400000000, -0.0002025800000000 ] - [ 0.0000921000000000, 0.0033676000000000, 0.0005046600000000 ] - [ -0.0000455500000000, 0.0026430300000000, -0.0002256100000000 ] - [ -0.0001626700000000, 0.0021862700000000, -0.0008533400000000 ] - [ -0.0001618600000000, 0.0027040700000000, -0.0003117100000000 ] - [ 0.0004563200000000, -0.0012546000000000, 0.0022206000000000 ] - [ 0.0000152700000000, -0.0021645100000000, 0.0011329200000000 ] - [ -0.0001816400000000, -0.0021085000000000, 0.0012140100000000 ] - [ 0.0000838400000000, -0.0008542100000000, 0.0028477400000000 ] - [ 0.0008942500000000, -0.0026582500000000, 0.0017689500000000 ] - [ 0.0001499500000000, -0.0021825200000000, 0.0012342700000000 ] - [ -0.0002473800000000, -0.0021888100000000, 0.0012672400000000 ] - [ -0.0006660700000000, -0.0026980300000000, 0.0018384900000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009217300000000, 0.0022815500000000, 0.0015920200000000 ] - [ 0.0052050700000000, 0.0037133000000000, 0.0034423000000000 ] - [ 0.0025554700000000, 0.0026478900000000, 0.0018349500000000 ] - [ 0.0051722700000000, 0.0012050700000000, -0.0002327400000000 ] - [ 0.0010802100000000, 0.0033177100000000, 0.0017392300000000 ] - [ 0.0013858000000000, 0.0025500100000000, 0.0020371100000000 ] - [ 0.0017983800000000, 0.0026268100000000, 0.0018868700000000 ] - [ 0.0014578800000000, 0.0028062600000000, 0.0018056400000000 ] - [ 0.0025463100000000, -0.0024275400000000, 0.0025352600000000 ] - [ 0.0017670500000000, -0.0027331700000000, -0.0017499900000000 ] - [ 0.0017479000000000, -0.0025520000000000, -0.0020149200000000 ] - [ 0.0017587600000000, -0.0026583600000000, -0.0048600700000000 ] - [ 0.0010425900000000, -0.0026935400000000, -0.0019334200000000 ] - [ 0.0016684400000000, -0.0025196100000000, -0.0017641400000000 ] - [ 0.0017089200000000, -0.0028792900000000, -0.0019503900000000 ] - [ 0.0011397800000000, -0.0026095500000000, -0.0020772700000000 ] - [ -0.0016810600000000, 0.0025460900000000, -0.0020756700000000 ] - [ -0.0009476100000000, 0.0026889500000000, -0.0020766800000000 ] - [ -0.0009546900000000, 0.0025828700000000, -0.0019197100000000 ] - [ -0.0016780600000000, 0.0025476500000000, -0.0017474200000000 ] - [ 0.0004868600000000, 0.0001880500000000, -0.0052101600000000 ] - [ -0.0008700500000000, 0.0025966300000000, -0.0021651100000000 ] - [ -0.0009428200000000, 0.0027140700000000, -0.0018815000000000 ] - [ -0.0010026200000000, 0.0036398900000000, 0.0006098800000000 ] - [ -0.0014390700000000, -0.0031829700000000, 0.0023921700000000 ] - [ -0.0013177100000000, -0.0026183000000000, 0.0017158700000000 ] - [ -0.0009097900000000, -0.0026698300000000, 0.0019596700000000 ] - [ -0.0012489900000000, -0.0027490300000000, 0.0022437800000000 ] - [ -0.0017200000000000, -0.0033303400000000, 0.0010000000000000 ] - [ -0.0010267400000000, -0.0028872700000000, 0.0015679400000000 ] - [ -0.0009482600000000, -0.0026508700000000, 0.0019659900000000 ] - [ -0.0011644400000000, -0.0025510800000000, 0.0022165200000000 ] - [ -0.0633670400000000, 0.0047018300000000, 0.0028578900000000 ] - [ 0.0006224600000000, -0.0041769800000000, -0.0044708500000000 ] - [ -0.0011883000000000, -0.0038785000000000, -0.0041216000000000 ] - [ 0.0005722600000000, -0.0035532700000000, -0.0037992700000000 ] - [ -0.0029880000000000, -0.0038447600000000, -0.0041370600000000 ] - [ -0.0017095600000000, -0.0037418200000000, -0.0038945200000000 ] - [ -0.0017570200000000, -0.0038811100000000, -0.0041414900000000 ] - [ -0.0017083600000000, -0.0039991500000000, -0.0042623200000000 ] - [ 0.0018173800000000, 0.0038249000000000, -0.0041290400000000 ] - [ 0.0022081900000000, 0.0038651100000000, -0.0040993900000000 ] - [ 0.0025716000000000, 0.0038473300000000, -0.0041319700000000 ] - [ 0.0023295900000000, 0.0038425800000000, -0.0041497700000000 ] - [ 0.0015693200000000, 0.0040186100000000, -0.0041796900000000 ] - [ 0.0026367000000000, 0.0037836000000000, -0.0041036900000000 ] - [ 0.0026265700000000, 0.0038823300000000, -0.0041522000000000 ] - [ 0.0025395500000000, 0.0041276400000000, -0.0043074600000000 ] - [ 0.0039077500000000, 0.0004536200000000, 0.0034795200000000 ] - [ 0.0027055000000000, -0.0037630300000000, 0.0038998600000000 ] - [ 0.0026367800000000, -0.0039528900000000, 0.0042733500000000 ] - [ 0.0030321900000000, -0.0073262600000000, 0.0052036500000000 ] - [ 0.0039094700000000, -0.0075826200000000, 0.0022154100000000 ] - [ 0.0027044900000000, -0.0039922700000000, 0.0040825600000000 ] - [ 0.0026367500000000, -0.0038364100000000, 0.0041653800000000 ] - [ 0.0030402000000000, -0.0013596300000000, 0.0048996900000000 ] - [ -0.0025028800000000, 0.0041852000000000, 0.0043325700000000 ] - [ -0.0016837700000000, 0.0039921500000000, 0.0044595200000000 ] - [ -0.0016832500000000, 0.0039312900000000, 0.0037207800000000 ] - [ -0.0025019100000000, 0.0036986200000000, 0.0040425500000000 ] - [ -0.0024058500000000, 0.0035224100000000, 0.0037255000000000 ] - [ -0.0019427000000000, 0.0037938400000000, 0.0040752700000000 ] - [ -0.0019415400000000, 0.0039430600000000, 0.0041587400000000 ] - [ -0.0024037300000000, 0.0039855300000000, 0.0041737800000000 ] - [ -0.0019583700000000, -0.0011699900000000, 0.0020623600000000 ] - [ -0.0018809800000000, -0.0014252100000000, 0.0017591700000000 ] - [ -0.0022130500000000, -0.0012573200000000, 0.0019743400000000 ] - [ -0.0023066500000000, -0.0009720800000000, 0.0023735700000000 ] - [ -0.0017097200000000, -0.0014637500000000, 0.0022455300000000 ] - [ -0.0021388400000000, -0.0011353900000000, 0.0018904000000000 ] - [ -0.0022042000000000, -0.0011790200000000, 0.0019371400000000 ] - [ -0.0021490800000000, -0.0012687600000000, 0.0020106800000000 ] - [ 0.0019969500000000, -0.0013875700000000, -0.0018630200000000 ] - [ 0.0018755200000000, -0.0012341400000000, -0.0020025700000000 ] - [ 0.0019996700000000, -0.0012589800000000, -0.0020227000000000 ] - [ 0.0022843300000000, -0.0011622100000000, -0.0020974100000000 ] - [ 0.0020900100000000, -0.0011846300000000, -0.0018965200000000 ] - [ 0.0019358500000000, -0.0012572500000000, -0.0019487600000000 ] - [ 0.0019788700000000, -0.0012466700000000, -0.0020137900000000 ] - [ 0.0023234800000000, -0.0010765000000000, -0.0019488300000000 ] - [ -0.0015931700000000, 0.0012427000000000, -0.0021926300000000 ] - [ -0.0024216900000000, 0.0010616300000000, -0.0019141000000000 ] - [ -0.0022362800000000, 0.0012288900000000, -0.0019631600000000 ] - [ -0.0020906600000000, 0.0013778300000000, -0.0018911700000000 ] - [ 0.0044063300000000, -0.0096521800000000, 0.0044514700000000 ] - [ -0.0022085300000000, 0.0014217400000000, -0.0021405100000000 ] - [ -0.0022381200000000, 0.0012104200000000, -0.0019510500000000 ] - [ -0.0016821800000000, 0.0011923100000000, -0.0019771700000000 ] - [ 0.0073919000000000, 0.0080280700000000, -0.0079589900000000 ] - [ 0.0018469000000000, 0.0010891700000000, 0.0022082300000000 ] - [ 0.0018581800000000, 0.0012429300000000, 0.0019563600000000 ] - [ 0.0025735000000000, 0.0011770400000000, 0.0019014200000000 ] - [ 0.0025377000000000, 0.0014243000000000, 0.0021638300000000 ] - [ 0.0019326100000000, 0.0012654300000000, 0.0020394700000000 ] - [ 0.0018831400000000, 0.0012262000000000, 0.0019623000000000 ] - [ 0.0016947400000000, 0.0009542600000000, 0.0016073200000000 ] - [ 0.0151197500000000, 0.0114057600000000, 0.0097812100000000 ] - [ -0.0021511500000000, 0.0023494600000000, 0.0010775100000000 ] - [ -0.0021834000000000, 0.0021907100000000, 0.0009645500000000 ] - [ 0.0105632300000000, -0.0050800000000000, -0.0061141100000000 ] - [ 0.0007723400000000, 0.0027576000000000, 0.0000445300000000 ] - [ -0.0006277400000000, 0.0021265500000000, 0.0007674500000000 ] - [ -0.0006602600000000, 0.0022879100000000, 0.0010020200000000 ] - [ 0.0004092900000000, 0.0016200900000000, 0.0015061500000000 ] - [ 0.0019613900000000, -0.0021069600000000, -0.0008563800000000 ] - [ -0.0006399600000000, -0.0021538300000000, -0.0020135700000000 ] - [ -0.0007714900000000, -0.0022529200000000, -0.0009642700000000 ] - [ -0.0006914200000000, -0.0023912600000000, 0.0001307200000000 ] - [ 0.0007852900000000, -0.0021337700000000, -0.0008352300000000 ] - [ -0.0000636500000000, -0.0020315700000000, -0.0010132200000000 ] - [ -0.0005907200000000, -0.0021734800000000, -0.0009257100000000 ] - [ 0.0000467200000000, -0.0021228800000000, -0.0008016500000000 ] - [ 0.0021029400000000, 0.0022028100000000, -0.0008099400000000 ] - [ -0.0008073700000000, 0.0018245100000000, -0.0001481400000000 ] - [ -0.0008254800000000, 0.0021147700000000, -0.0009690500000000 ] - [ -0.0007713600000000, 0.0025115100000000, -0.0016545500000000 ] - [ 0.0023177700000000, -0.0014242600000000, -0.0049398300000000 ] - [ -0.0011815300000000, 0.0025852600000000, -0.0004629100000000 ] - [ -0.0008860600000000, 0.0020613700000000, -0.0010133300000000 ] - [ -0.0004765500000000, 0.0016341700000000, -0.0015848600000000 ] - [ 0.0005556700000000, -0.0022425200000000, 0.0009062000000000 ] - [ -0.0004564200000000, -0.0022151900000000, 0.0009742300000000 ] - [ -0.0005420500000000, -0.0019227100000000, 0.0010928100000000 ] - [ 0.0002276000000000, -0.0020035100000000, 0.0009585500000000 ] - [ 0.0005732000000000, -0.0016104700000000, 0.0019438300000000 ] - [ -0.0006683300000000, -0.0020119000000000, 0.0011062200000000 ] - [ -0.0005948400000000, -0.0022272700000000, 0.0009647100000000 ] - [ 0.0005455200000000, -0.0028302300000000, 0.0005531300000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0036300200000000, 0.0030114500000000, 0.0022834100000000 ] - [ -0.0024727900000000, 0.0015754000000000, 0.0004262600000000 ] - [ 0.0001560600000000, 0.0026383700000000, 0.0020285400000000 ] - [ -0.0024887100000000, 0.0040918700000000, 0.0041097400000000 ] - [ 0.0016338300000000, 0.0019712400000000, 0.0021190900000000 ] - [ 0.0013197400000000, 0.0027406700000000, 0.0018253000000000 ] - [ 0.0009106400000000, 0.0026592900000000, 0.0019755500000000 ] - [ 0.0012538800000000, 0.0024804400000000, 0.0020550600000000 ] - [ 0.0001481300000000, -0.0028642600000000, -0.0063920800000000 ] - [ 0.0009399400000000, -0.0025580100000000, -0.0021092000000000 ] - [ 0.0009603000000000, -0.0027349700000000, -0.0018462600000000 ] - [ 0.0009428700000000, -0.0026271700000000, 0.0010396800000000 ] - [ 0.0016680400000000, -0.0025861700000000, -0.0019307900000000 ] - [ 0.0010387700000000, -0.0027632100000000, -0.0020990200000000 ] - [ 0.0010017400000000, -0.0024056000000000, -0.0019131300000000 ] - [ 0.0015719700000000, -0.0026705300000000, -0.0017846300000000 ] - [ -0.0010296400000000, 0.0027455900000000, -0.0017878500000000 ] - [ -0.0017616700000000, 0.0026011700000000, -0.0017853300000000 ] - [ -0.0017585200000000, 0.0027070500000000, -0.0019449900000000 ] - [ -0.0010294300000000, 0.0027426600000000, -0.0021194400000000 ] - [ -0.0032005200000000, 0.0050897200000000, 0.0013466200000000 ] - [ -0.0018414900000000, 0.0026895100000000, -0.0016983900000000 ] - [ -0.0017683500000000, 0.0025709700000000, -0.0019801300000000 ] - [ -0.0016921400000000, 0.0016430500000000, -0.0044919100000000 ] - [ -0.0012707700000000, -0.0021120600000000, 0.0014724100000000 ] - [ -0.0013964700000000, -0.0026717500000000, 0.0021468300000000 ] - [ -0.0018018000000000, -0.0026165300000000, 0.0019038600000000 ] - [ -0.0014576900000000, -0.0025384800000000, 0.0016180700000000 ] - [ -0.0009773900000000, -0.0019393700000000, 0.0028873700000000 ] - [ -0.0016880200000000, -0.0023988600000000, 0.0022954700000000 ] - [ -0.0017651800000000, -0.0026374900000000, 0.0018971300000000 ] - [ -0.0015423800000000, -0.0027368600000000, 0.0016438700000000 ] - [ 0.0589861500000000, -0.0132140500000000, -0.0118883900000000 ] - [ -0.0049622300000000, -0.0035802700000000, -0.0038037200000000 ] - [ -0.0031900500000000, -0.0038730400000000, -0.0041469700000000 ] - [ -0.0050129000000000, -0.0041995700000000, -0.0044696200000000 ] - [ -0.0013859400000000, -0.0039003600000000, -0.0041287000000000 ] - [ -0.0026745700000000, -0.0040042700000000, -0.0043730700000000 ] - [ -0.0026203600000000, -0.0038698300000000, -0.0041266600000000 ] - [ -0.0026731200000000, -0.0037446600000000, -0.0040040500000000 ] - [ 0.0025635900000000, 0.0039262800000000, -0.0041337200000000 ] - [ 0.0021671700000000, 0.0038884200000000, -0.0041680300000000 ] - [ 0.0018055400000000, 0.0039060700000000, -0.0041317400000000 ] - [ 0.0020508100000000, 0.0039094800000000, -0.0041158600000000 ] - [ 0.0028115900000000, 0.0037317900000000, -0.0040823500000000 ] - [ 0.0017380600000000, 0.0039661300000000, -0.0041615900000000 ] - [ 0.0017491700000000, 0.0038658700000000, -0.0041124200000000 ] - [ 0.0018401800000000, 0.0036190400000000, -0.0039530400000000 ] - [ 0.0004580500000000, -0.0081952300000000, 0.0047889800000000 ] - [ 0.0016727800000000, -0.0039873000000000, 0.0043630500000000 ] - [ 0.0017398500000000, -0.0037975200000000, 0.0039927400000000 ] - [ 0.0013398900000000, -0.0003804700000000, 0.0030472500000000 ] - [ 0.0004599100000000, -0.0001729900000000, 0.0060385800000000 ] - [ 0.0016719800000000, -0.0037603000000000, 0.0041806900000000 ] - [ 0.0017393400000000, -0.0039177000000000, 0.0040990800000000 ] - [ 0.0013480800000000, -0.0064096200000000, 0.0033549800000000 ] - [ -0.0018747600000000, 0.0035670300000000, 0.0039380900000000 ] - [ -0.0026981900000000, 0.0037563400000000, 0.0038067100000000 ] - [ -0.0026975600000000, 0.0038208200000000, 0.0045458900000000 ] - [ -0.0018739100000000, 0.0040570200000000, 0.0042283400000000 ] - [ -0.0019717500000000, 0.0042306500000000, 0.0045415500000000 ] - [ -0.0024372600000000, 0.0039612300000000, 0.0041905700000000 ] - [ -0.0024359600000000, 0.0038083600000000, 0.0041099000000000 ] - [ -0.0019699400000000, 0.0037686300000000, 0.0040968500000000 ] - [ -0.0021480100000000, -0.0013055300000000, 0.0018884600000000 ] - [ -0.0022172200000000, -0.0010497900000000, 0.0021948200000000 ] - [ -0.0018870500000000, -0.0012173300000000, 0.0019827200000000 ] - [ -0.0017917800000000, -0.0015028300000000, 0.0015726100000000 ] - [ -0.0023945800000000, -0.0010054600000000, 0.0017146500000000 ] - [ -0.0019623900000000, -0.0013349800000000, 0.0020645600000000 ] - [ -0.0019033900000000, -0.0012911800000000, 0.0020169900000000 ] - [ -0.0019529500000000, -0.0011994700000000, 0.0019437300000000 ] - [ 0.0021022100000000, -0.0010771300000000, -0.0020912800000000 ] - [ 0.0022235400000000, -0.0012362900000000, -0.0019534600000000 ] - [ 0.0021022100000000, -0.0012123900000000, -0.0019309900000000 ] - [ 0.0018182300000000, -0.0013093500000000, -0.0018541100000000 ] - [ 0.0020061000000000, -0.0012870800000000, -0.0020580200000000 ] - [ 0.0021688200000000, -0.0012101400000000, -0.0020013500000000 ] - [ 0.0021232500000000, -0.0012228400000000, -0.0019364200000000 ] - [ 0.0017705400000000, -0.0013938800000000, -0.0020101000000000 ] - [ -0.0025119800000000, 0.0012283100000000, -0.0017623000000000 ] - [ -0.0016777200000000, 0.0014077600000000, -0.0020406500000000 ] - [ -0.0018574800000000, 0.0012416400000000, -0.0019951600000000 ] - [ -0.0020080800000000, 0.0010963400000000, -0.0020631700000000 ] - [ -0.0084557600000000, 0.0118804100000000, -0.0082302500000000 ] - [ -0.0018948000000000, 0.0010522000000000, -0.0018120200000000 ] - [ -0.0018634700000000, 0.0012612300000000, -0.0020037600000000 ] - [ -0.0024261400000000, 0.0012827700000000, -0.0019698600000000 ] - [ -0.0032594700000000, -0.0053981500000000, 0.0116859800000000 ] - [ 0.0022603100000000, 0.0013753900000000, 0.0017460800000000 ] - [ 0.0022412100000000, 0.0012217200000000, 0.0020017700000000 ] - [ 0.0015254300000000, 0.0012957700000000, 0.0020462800000000 ] - [ 0.0015660800000000, 0.0010462800000000, 0.0017924200000000 ] - [ 0.0021677500000000, 0.0012075400000000, 0.0019141200000000 ] - [ 0.0022140800000000, 0.0012419000000000, 0.0019954700000000 ] - [ 0.0024099400000000, 0.0015172500000000, 0.0023450200000000 ] - [ -0.0146490400000000, -0.0066900800000000, -0.0074281700000000 ] - [ 0.0021900900000000, 0.0019502100000000, 0.0008656900000000 ] - [ 0.0022440300000000, 0.0021079700000000, 0.0009750200000000 ] - [ -0.0108480200000000, 0.0097120800000000, 0.0083970800000000 ] - [ -0.0007229100000000, 0.0015192500000000, 0.0019034800000000 ] - [ 0.0006810200000000, 0.0021710000000000, 0.0011741000000000 ] - [ 0.0007090100000000, 0.0020077000000000, 0.0009386100000000 ] - [ -0.0003704000000000, 0.0026726600000000, 0.0004341800000000 ] - [ -0.0019267800000000, -0.0021881400000000, -0.0010945700000000 ] - [ 0.0006931500000000, -0.0021383800000000, 0.0000681300000000 ] - [ 0.0008232700000000, -0.0020441400000000, -0.0009824800000000 ] - [ 0.0007475600000000, -0.0019045300000000, -0.0020837000000000 ] - [ -0.0007398500000000, -0.0021717900000000, -0.0011044900000000 ] - [ 0.0001136300000000, -0.0022706700000000, -0.0009269500000000 ] - [ 0.0006425000000000, -0.0021274700000000, -0.0010179300000000 ] - [ -0.0000030200000000, -0.0021797400000000, -0.0011403100000000 ] - [ -0.0021618000000000, 0.0021017300000000, -0.0011258800000000 ] - [ 0.0007659500000000, 0.0024736300000000, -0.0017987700000000 ] - [ 0.0007830700000000, 0.0021843800000000, -0.0009692500000000 ] - [ 0.0007291900000000, 0.0017831800000000, -0.0002798100000000 ] - [ -0.0024643900000000, 0.0057588900000000, 0.0030342100000000 ] - [ 0.0011464100000000, 0.0017251600000000, -0.0014712600000000 ] - [ 0.0008421400000000, 0.0022395100000000, -0.0009266900000000 ] - [ 0.0004174900000000, 0.0026710200000000, -0.0003496900000000 ] - [ -0.0005995700000000, -0.0020565900000000, 0.0010311200000000 ] - [ 0.0004121200000000, -0.0020851100000000, 0.0009689200000000 ] - [ 0.0004966300000000, -0.0023787500000000, 0.0008499500000000 ] - [ -0.0002839500000000, -0.0022964400000000, 0.0009767300000000 ] - [ -0.0006217600000000, -0.0026928600000000, -0.0000108700000000 ] - [ 0.0006246100000000, -0.0022901300000000, 0.0008346400000000 ] - [ 0.0005478100000000, -0.0020714900000000, 0.0009748700000000 ] - [ -0.0006021900000000, -0.0014678400000000, 0.0013768600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009167900000000, 0.0055248500000000, 0.0068953800000000 ] - [ 0.0033641900000000, 0.0037892000000000, 0.0034434600000000 ] - [ 0.0013484300000000, 0.0025598100000000, 0.0019659900000000 ] - [ -0.0004133000000000, 0.0039503500000000, 0.0035023000000000 ] - [ 0.0010668100000000, 0.0032283100000000, 0.0016074300000000 ] - [ 0.0011594700000000, 0.0027661100000000, 0.0017370500000000 ] - [ 0.0013291900000000, 0.0027265300000000, 0.0018975300000000 ] - [ 0.0015803700000000, 0.0028223600000000, 0.0017696700000000 ] - [ -0.0000650400000000, -0.0039179700000000, -0.0034847600000000 ] - [ 0.0013333000000000, -0.0027789600000000, -0.0018658900000000 ] - [ 0.0013187400000000, -0.0027788100000000, -0.0018692900000000 ] - [ 0.0014989400000000, -0.0036603600000000, -0.0021953900000000 ] - [ 0.0012754300000000, -0.0021343600000000, -0.0021026400000000 ] - [ 0.0013367700000000, -0.0024930300000000, -0.0019516400000000 ] - [ 0.0012601900000000, -0.0023885800000000, -0.0019734500000000 ] - [ 0.0012519900000000, -0.0020703200000000, -0.0020690600000000 ] - [ -0.0013684100000000, 0.0031998600000000, -0.0020820700000000 ] - [ -0.0011592500000000, 0.0028383100000000, -0.0020419700000000 ] - [ -0.0015203100000000, 0.0028050900000000, -0.0019670800000000 ] - [ -0.0012455800000000, 0.0031328800000000, -0.0022399200000000 ] - [ -0.0020494400000000, 0.0022269500000000, -0.0010797500000000 ] - [ -0.0015786000000000, 0.0025476900000000, -0.0018474100000000 ] - [ -0.0012306900000000, 0.0025546400000000, -0.0019546900000000 ] - [ -0.0005687100000000, 0.0017005400000000, -0.0008097500000000 ] - [ -0.0010624900000000, -0.0025991000000000, 0.0016105000000000 ] - [ -0.0013257200000000, -0.0027139200000000, 0.0018111900000000 ] - [ -0.0013822000000000, -0.0026453400000000, 0.0019419100000000 ] - [ -0.0013886600000000, -0.0026668000000000, 0.0018091800000000 ] - [ -0.0003637000000000, -0.0000021400000000, 0.0049532200000000 ] - [ -0.0015919400000000, -0.0027126200000000, 0.0022419000000000 ] - [ -0.0013646600000000, -0.0026103300000000, 0.0019112500000000 ] - [ -0.0010416400000000, -0.0026877200000000, 0.0022649800000000 ] - [ 0.0064079400000000, -0.0719926900000000, -0.0160357900000000 ] - [ -0.0018680500000000, -0.0046586800000000, -0.0045998700000000 ] - [ -0.0021924500000000, -0.0039642200000000, -0.0042449400000000 ] - [ -0.0024892900000000, -0.0046587100000000, -0.0045962600000000 ] - [ -0.0021605800000000, -0.0032942300000000, -0.0040544100000000 ] - [ -0.0023184900000000, -0.0027636300000000, -0.0041227000000000 ] - [ -0.0021948300000000, -0.0038166900000000, -0.0041056500000000 ] - [ -0.0020624700000000, -0.0027652200000000, -0.0042636300000000 ] - [ 0.0021396100000000, 0.0040531200000000, -0.0041708700000000 ] - [ 0.0021774100000000, 0.0039675500000000, -0.0041552500000000 ] - [ 0.0021605200000000, 0.0039108900000000, -0.0041932900000000 ] - [ 0.0021572400000000, 0.0039619200000000, -0.0041809200000000 ] - [ 0.0023337700000000, 0.0036614600000000, -0.0037371900000000 ] - [ 0.0020968300000000, 0.0037329200000000, -0.0038877100000000 ] - [ 0.0021970600000000, 0.0037710400000000, -0.0040048300000000 ] - [ 0.0024460600000000, 0.0037048000000000, -0.0038288200000000 ] - [ 0.0059053100000000, 0.0010106400000000, 0.0030737200000000 ] - [ 0.0023074900000000, -0.0038145200000000, 0.0040661000000000 ] - [ 0.0021481700000000, -0.0038516800000000, 0.0041275900000000 ] - [ -0.0003525100000000, 0.0001365700000000, 0.0028378900000000 ] - [ -0.0021094400000000, 0.0009725500000000, 0.0056796800000000 ] - [ 0.0020795100000000, -0.0038127500000000, 0.0040311200000000 ] - [ 0.0022668500000000, -0.0038512200000000, 0.0040447600000000 ] - [ 0.0056465800000000, 0.0000827900000000, 0.0047240200000000 ] - [ -0.0020107100000000, 0.0037965700000000, 0.0043058800000000 ] - [ -0.0022468400000000, 0.0037665400000000, 0.0041724100000000 ] - [ -0.0023074500000000, 0.0037683400000000, 0.0042730800000000 ] - [ -0.0024998800000000, 0.0037991700000000, 0.0044930500000000 ] - [ -0.0022974300000000, 0.0040474100000000, 0.0044249800000000 ] - [ -0.0022576000000000, 0.0039594500000000, 0.0041805500000000 ] - [ -0.0021059600000000, 0.0039582300000000, 0.0041816500000000 ] - [ -0.0018358600000000, 0.0040485100000000, 0.0046046000000000 ] - [ -0.0013143400000000, -0.0017837000000000, 0.0012810700000000 ] - [ -0.0018490400000000, -0.0013877000000000, 0.0017982500000000 ] - [ -0.0020349500000000, -0.0012396800000000, 0.0019424800000000 ] - [ -0.0018601200000000, -0.0014643900000000, 0.0016836600000000 ] - [ -0.0022068800000000, -0.0011863100000000, 0.0019350200000000 ] - [ -0.0021769200000000, -0.0011657100000000, 0.0018991100000000 ] - [ -0.0020610500000000, -0.0012223500000000, 0.0019514200000000 ] - [ -0.0021406500000000, -0.0012171900000000, 0.0019283700000000 ] - [ 0.0021391100000000, -0.0010235700000000, -0.0022457500000000 ] - [ 0.0020557700000000, -0.0011829500000000, -0.0020104900000000 ] - [ 0.0020066000000000, -0.0011695000000000, -0.0019877900000000 ] - [ 0.0021552300000000, -0.0010522100000000, -0.0020856900000000 ] - [ 0.0020507800000000, -0.0013383400000000, -0.0019949500000000 ] - [ 0.0020506800000000, -0.0012839100000000, -0.0019589200000000 ] - [ 0.0020086000000000, -0.0013005500000000, -0.0019993400000000 ] - [ 0.0015129900000000, -0.0017673600000000, -0.0022433200000000 ] - [ -0.0020576500000000, 0.0006613600000000, -0.0020637200000000 ] - [ -0.0021501700000000, 0.0009297700000000, -0.0017764400000000 ] - [ -0.0020233100000000, 0.0011991200000000, -0.0019512800000000 ] - [ -0.0017509600000000, 0.0010102200000000, -0.0020154100000000 ] - [ -0.0094206100000000, 0.0144654600000000, -0.0108776700000000 ] - [ -0.0020525900000000, 0.0013283100000000, -0.0019778900000000 ] - [ -0.0020733000000000, 0.0012624500000000, -0.0019421800000000 ] - [ -0.0018757300000000, 0.0015103700000000, -0.0018365200000000 ] - [ 0.0065060400000000, 0.0067091600000000, -0.0088811300000000 ] - [ 0.0020227500000000, 0.0012836800000000, 0.0020491600000000 ] - [ 0.0020303000000000, 0.0012516400000000, 0.0020101200000000 ] - [ 0.0016739200000000, 0.0015792400000000, 0.0020473200000000 ] - [ 0.0018150700000000, 0.0009116400000000, 0.0017544500000000 ] - [ 0.0020538400000000, 0.0011544600000000, 0.0019745500000000 ] - [ 0.0020728900000000, 0.0012070200000000, 0.0019793200000000 ] - [ 0.0014666600000000, 0.0005764300000000, 0.0015217600000000 ] - [ 0.0070835700000000, 0.0094219100000000, 0.0065573300000000 ] - [ -0.0003380700000000, 0.0026315100000000, 0.0013318100000000 ] - [ 0.0003925600000000, 0.0024473800000000, 0.0012037800000000 ] - [ -0.0067326800000000, 0.0085777100000000, 0.0064537200000000 ] - [ -0.0000040700000000, 0.0006241700000000, 0.0021428500000000 ] - [ 0.0001363200000000, 0.0019433400000000, 0.0010163100000000 ] - [ -0.0000775800000000, 0.0020013300000000, 0.0010039200000000 ] - [ -0.0004536700000000, 0.0007155200000000, 0.0020807800000000 ] - [ -0.0001737000000000, -0.0007370300000000, -0.0020368100000000 ] - [ 0.0002357600000000, -0.0013744700000000, -0.0014235900000000 ] - [ 0.0001051700000000, -0.0020008800000000, -0.0010719100000000 ] - [ -0.0000346000000000, -0.0014667200000000, -0.0013182900000000 ] - [ 0.0000219600000000, -0.0027144600000000, -0.0008879100000000 ] - [ 0.0001619200000000, -0.0024399200000000, -0.0010066400000000 ] - [ 0.0000480700000000, -0.0022648400000000, -0.0010528400000000 ] - [ -0.0000510400000000, -0.0025515300000000, -0.0010885700000000 ] - [ 0.0000136100000000, 0.0012002200000000, -0.0000648500000000 ] - [ -0.0010321600000000, 0.0013444500000000, -0.0000558400000000 ] - [ -0.0000426600000000, 0.0021162900000000, -0.0009917900000000 ] - [ 0.0006621700000000, 0.0013884900000000, -0.0003865900000000 ] - [ -0.0048624600000000, 0.0154103800000000, 0.0105079900000000 ] - [ 0.0013213700000000, 0.0030989600000000, -0.0012882400000000 ] - [ 0.0000426800000000, 0.0021944600000000, -0.0009028700000000 ] - [ -0.0008965800000000, 0.0029310300000000, -0.0010764500000000 ] - [ -0.0001103200000000, -0.0023236400000000, 0.0007977200000000 ] - [ -0.0000002500000000, -0.0021763100000000, 0.0009388000000000 ] - [ 0.0000216300000000, -0.0022309300000000, 0.0009041200000000 ] - [ -0.0000130900000000, -0.0024269700000000, 0.0006882300000000 ] - [ 0.0003661000000000, -0.0020503300000000, 0.0003488400000000 ] - [ 0.0002091300000000, -0.0020967700000000, 0.0008477000000000 ] - [ -0.0002277800000000, -0.0020581700000000, 0.0008880200000000 ] - [ -0.0008250200000000, -0.0017684500000000, 0.0001665700000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017829600000000, -0.0001796600000000, -0.0029761700000000 ] - [ -0.0006682700000000, 0.0015383400000000, 0.0004184900000000 ] - [ 0.0013629900000000, 0.0027596000000000, 0.0018961000000000 ] - [ 0.0031267500000000, 0.0013753700000000, 0.0003592100000000 ] - [ 0.0016438900000000, 0.0020767200000000, 0.0022665100000000 ] - [ 0.0015457100000000, 0.0025606900000000, 0.0021298800000000 ] - [ 0.0013787700000000, 0.0025954200000000, 0.0019669700000000 ] - [ 0.0011250700000000, 0.0024996200000000, 0.0020964700000000 ] - [ 0.0027622200000000, -0.0014116100000000, -0.0003991100000000 ] - [ 0.0013716700000000, -0.0025463400000000, -0.0019984000000000 ] - [ 0.0013874500000000, -0.0025421500000000, -0.0019974300000000 ] - [ 0.0012110400000000, -0.0016587400000000, -0.0016654300000000 ] - [ 0.0014341100000000, -0.0031869500000000, -0.0017636000000000 ] - [ 0.0013702800000000, -0.0028266000000000, -0.0019146000000000 ] - [ 0.0014480200000000, -0.0029330300000000, -0.0018938400000000 ] - [ 0.0014550700000000, -0.0032517400000000, -0.0017952000000000 ] - [ -0.0013386100000000, 0.0021216300000000, -0.0017851900000000 ] - [ -0.0015442900000000, 0.0024863500000000, -0.0018245600000000 ] - [ -0.0011911100000000, 0.0025188300000000, -0.0018998500000000 ] - [ -0.0014622100000000, 0.0021867400000000, -0.0016274300000000 ] - [ -0.0006577600000000, 0.0031184500000000, -0.0027813800000000 ] - [ -0.0011265200000000, 0.0027755800000000, -0.0020182300000000 ] - [ -0.0014782400000000, 0.0027680600000000, -0.0019086300000000 ] - [ -0.0021301400000000, 0.0036340500000000, -0.0030468700000000 ] - [ -0.0016482400000000, -0.0027207000000000, 0.0022403800000000 ] - [ -0.0013840500000000, -0.0026119000000000, 0.0020530300000000 ] - [ -0.0013263900000000, -0.0026773000000000, 0.0019244200000000 ] - [ -0.0013176200000000, -0.0026566700000000, 0.0020557800000000 ] - [ -0.0023501800000000, -0.0053398100000000, -0.0010995300000000 ] - [ -0.0011171000000000, -0.0026067900000000, 0.0016227700000000 ] - [ -0.0013461600000000, -0.0027121500000000, 0.0019547200000000 ] - [ -0.0016656200000000, -0.0026349700000000, 0.0015974100000000 ] - [ -0.0115152200000000, 0.0649772200000000, 0.0079168600000000 ] - [ -0.0025176900000000, -0.0030943000000000, -0.0036682200000000 ] - [ -0.0021894400000000, -0.0037876100000000, -0.0040231700000000 ] - [ -0.0018952200000000, -0.0030947900000000, -0.0036743400000000 ] - [ -0.0022194400000000, -0.0044572300000000, -0.0042128800000000 ] - [ -0.0020670500000000, -0.0049872300000000, -0.0041459900000000 ] - [ -0.0021867000000000, -0.0039371000000000, -0.0041648100000000 ] - [ -0.0023282100000000, -0.0049889300000000, -0.0040036900000000 ] - [ 0.0022438600000000, 0.0037012500000000, -0.0040959500000000 ] - [ 0.0022038200000000, 0.0037892100000000, -0.0041156200000000 ] - [ 0.0022225800000000, 0.0038441100000000, -0.0040751200000000 ] - [ 0.0022272800000000, 0.0037924300000000, -0.0040876100000000 ] - [ 0.0020500300000000, 0.0040936800000000, -0.0045318600000000 ] - [ 0.0022824900000000, 0.0040211100000000, -0.0043824400000000 ] - [ 0.0021838000000000, 0.0039822800000000, -0.0042645500000000 ] - [ 0.0019411100000000, 0.0040492200000000, -0.0044378100000000 ] - [ -0.0015014400000000, -0.0087364600000000, 0.0051970500000000 ] - [ 0.0020791300000000, -0.0039423100000000, 0.0042031200000000 ] - [ 0.0022330500000000, -0.0039053000000000, 0.0041444200000000 ] - [ 0.0047004500000000, -0.0078360500000000, 0.0054179500000000 ] - [ 0.0065420400000000, -0.0087743500000000, 0.0025665100000000 ] - [ 0.0023063400000000, -0.0039405200000000, 0.0042358400000000 ] - [ 0.0021143800000000, -0.0039043900000000, 0.0042248000000000 ] - [ -0.0012963800000000, -0.0078904200000000, 0.0035296300000000 ] - [ -0.0023732300000000, 0.0039536100000000, 0.0039631600000000 ] - [ -0.0021385700000000, 0.0039842500000000, 0.0040929800000000 ] - [ -0.0020749000000000, 0.0039861700000000, 0.0039909400000000 ] - [ -0.0018843000000000, 0.0039566000000000, 0.0037782900000000 ] - [ -0.0020839800000000, 0.0037068900000000, 0.0038413100000000 ] - [ -0.0021264600000000, 0.0037977100000000, 0.0040870200000000 ] - [ -0.0022766700000000, 0.0037966400000000, 0.0040887700000000 ] - [ -0.0025466900000000, 0.0037084200000000, 0.0036641800000000 ] - [ -0.0027888300000000, -0.0006925200000000, 0.0026641000000000 ] - [ -0.0022491900000000, -0.0010841100000000, 0.0021519700000000 ] - [ -0.0020645800000000, -0.0012334300000000, 0.0020110300000000 ] - [ -0.0022382800000000, -0.0010077700000000, 0.0022595700000000 ] - [ -0.0018934400000000, -0.0012860800000000, 0.0020208300000000 ] - [ -0.0019224300000000, -0.0013046800000000, 0.0020505700000000 ] - [ -0.0020464300000000, -0.0012481600000000, 0.0019965500000000 ] - [ -0.0019595700000000, -0.0012518200000000, 0.0020198700000000 ] - [ 0.0019584000000000, -0.0014427900000000, -0.0017006200000000 ] - [ 0.0020429100000000, -0.0012873900000000, -0.0019392800000000 ] - [ 0.0020952900000000, -0.0013009900000000, -0.0019600700000000 ] - [ 0.0019478200000000, -0.0014179400000000, -0.0018575200000000 ] - [ 0.0020439200000000, -0.0011335400000000, -0.0019535100000000 ] - [ 0.0020522300000000, -0.0011830500000000, -0.0019842300000000 ] - [ 0.0020930900000000, -0.0011686100000000, -0.0019443600000000 ] - [ 0.0025868200000000, -0.0006965500000000, -0.0017052500000000 ] - [ -0.0020451200000000, 0.0018070400000000, -0.0018903200000000 ] - [ -0.0019485900000000, 0.0015408800000000, -0.0021749600000000 ] - [ -0.0020691200000000, 0.0012722500000000, -0.0020020800000000 ] - [ -0.0023471500000000, 0.0014629700000000, -0.0019341200000000 ] - [ 0.0057213900000000, -0.0124497300000000, 0.0073532100000000 ] - [ -0.0020491600000000, 0.0011424900000000, -0.0019675200000000 ] - [ -0.0020277300000000, 0.0012075600000000, -0.0020068300000000 ] - [ -0.0022317800000000, 0.0009611000000000, -0.0021081100000000 ] - [ -0.0022506400000000, -0.0041993000000000, 0.0125453900000000 ] - [ 0.0020858000000000, 0.0011830400000000, 0.0018965600000000 ] - [ 0.0020684100000000, 0.0012138400000000, 0.0019412300000000 ] - [ 0.0024251500000000, 0.0008887800000000, 0.0018905300000000 ] - [ 0.0022879500000000, 0.0015604600000000, 0.0021987300000000 ] - [ 0.0020434000000000, 0.0013176800000000, 0.0019738900000000 ] - [ 0.0020231900000000, 0.0012597900000000, 0.0019733100000000 ] - [ 0.0026402400000000, 0.0018997400000000, 0.0024271900000000 ] - [ -0.0067873900000000, -0.0050934700000000, -0.0044659800000000 ] - [ 0.0003926900000000, 0.0016731400000000, 0.0006039700000000 ] - [ -0.0003416000000000, 0.0018585800000000, 0.0007327100000000 ] - [ 0.0066060800000000, -0.0042684000000000, -0.0043966300000000 ] - [ 0.0000603400000000, 0.0036610500000000, -0.0002110100000000 ] - [ -0.0000831100000000, 0.0023561400000000, 0.0009177000000000 ] - [ 0.0001308500000000, 0.0022951000000000, 0.0009318400000000 ] - [ 0.0005051900000000, 0.0035916000000000, -0.0001552000000000 ] - [ 0.0002152600000000, -0.0035522700000000, 0.0001010500000000 ] - [ -0.0001764000000000, -0.0029217200000000, -0.0005054100000000 ] - [ -0.0000517100000000, -0.0022993400000000, -0.0008658900000000 ] - [ 0.0000868100000000, -0.0028321700000000, -0.0006168700000000 ] - [ 0.0000281200000000, -0.0015904300000000, -0.0010480100000000 ] - [ -0.0001101200000000, -0.0018638600000000, -0.0009282400000000 ] - [ 0.0000059800000000, -0.0020379900000000, -0.0008845600000000 ] - [ 0.0001012300000000, -0.0017512200000000, -0.0008478600000000 ] - [ -0.0000679300000000, 0.0031079300000000, -0.0018733200000000 ] - [ 0.0009798300000000, 0.0029575100000000, -0.0018804400000000 ] - [ -0.0000054600000000, 0.0021862700000000, -0.0009435200000000 ] - [ -0.0007126400000000, 0.0029157700000000, -0.0015487400000000 ] - [ 0.0049274000000000, -0.0114827300000000, -0.0129865900000000 ] - [ -0.0013769100000000, 0.0011970300000000, -0.0006452100000000 ] - [ -0.0000923400000000, 0.0021042700000000, -0.0010364600000000 ] - [ 0.0008439300000000, 0.0013656700000000, -0.0008579000000000 ] - [ 0.0000604500000000, -0.0019755200000000, 0.0011398800000000 ] - [ -0.0000491900000000, -0.0021230200000000, 0.0010020900000000 ] - [ -0.0000693200000000, -0.0020691300000000, 0.0010345400000000 ] - [ -0.0000384300000000, -0.0018737100000000, 0.0012462400000000 ] - [ -0.0004227900000000, -0.0022530400000000, 0.0015892600000000 ] - [ -0.0002594600000000, -0.0022085100000000, 0.0010907200000000 ] - [ 0.0001777700000000, -0.0022457700000000, 0.0010490400000000 ] - [ 0.0007766400000000, -0.0025390300000000, 0.0017675900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0009065200000000, 0.0065874300000000, 0.0061475100000000 ] - [ 0.0035565700000000, 0.0037311300000000, 0.0034880500000000 ] - [ 0.0013663100000000, 0.0025810800000000, 0.0018691900000000 ] - [ -0.0003427200000000, 0.0037725700000000, 0.0036966800000000 ] - [ 0.0016002000000000, 0.0020085000000000, 0.0018807000000000 ] - [ 0.0013028700000000, 0.0026716500000000, 0.0018080800000000 ] - [ 0.0013430800000000, 0.0026519400000000, 0.0018596000000000 ] - [ 0.0014384300000000, 0.0026720100000000, 0.0018458900000000 ] - [ 0.0047729600000000, -0.0023028300000000, 0.0038348100000000 ] - [ 0.0014630300000000, -0.0027941600000000, -0.0019293200000000 ] - [ 0.0012600100000000, -0.0027675600000000, -0.0019553300000000 ] - [ -0.0002131300000000, -0.0028505100000000, 0.0006833600000000 ] - [ 0.0014843100000000, -0.0023132700000000, -0.0018980500000000 ] - [ 0.0013911500000000, -0.0024885600000000, -0.0019056100000000 ] - [ 0.0012629100000000, -0.0024652400000000, -0.0019502300000000 ] - [ 0.0011267200000000, -0.0021060000000000, -0.0019822900000000 ] - [ -0.0014154400000000, 0.0029193200000000, -0.0018854500000000 ] - [ -0.0015316000000000, 0.0027303300000000, -0.0018376700000000 ] - [ -0.0013183000000000, 0.0027257200000000, -0.0019160000000000 ] - [ -0.0012809400000000, 0.0029633800000000, -0.0019571300000000 ] - [ -0.0059219600000000, 0.0050893400000000, 0.0027910600000000 ] - [ -0.0015132600000000, 0.0025872400000000, -0.0018719500000000 ] - [ -0.0012449800000000, 0.0025858400000000, -0.0019127200000000 ] - [ 0.0018588400000000, 0.0038800300000000, 0.0017112600000000 ] - [ -0.0016833300000000, -0.0031464700000000, 0.0022458800000000 ] - [ -0.0014744200000000, -0.0027470600000000, 0.0020821900000000 ] - [ -0.0013508600000000, -0.0025920300000000, 0.0020455200000000 ] - [ -0.0012104100000000, -0.0027480100000000, 0.0021092200000000 ] - [ -0.0002233400000000, 0.0000378800000000, 0.0052239800000000 ] - [ -0.0017580900000000, -0.0023193000000000, 0.0020563300000000 ] - [ -0.0013791400000000, -0.0026809500000000, 0.0019659500000000 ] - [ -0.0010455900000000, -0.0024453200000000, 0.0020370800000000 ] - [ 0.0048311500000000, -0.0157879400000000, -0.0707698500000000 ] - [ -0.0018578100000000, -0.0043364300000000, -0.0050076000000000 ] - [ -0.0021776800000000, -0.0039862400000000, -0.0042418100000000 ] - [ -0.0025257300000000, -0.0043420700000000, -0.0050076100000000 ] - [ -0.0021932900000000, -0.0037969400000000, -0.0042747400000000 ] - [ -0.0023221200000000, -0.0040070600000000, -0.0042946700000000 ] - [ -0.0021971200000000, -0.0038472500000000, -0.0041598900000000 ] - [ -0.0019522200000000, -0.0038633100000000, -0.0042944000000000 ] - [ 0.0021891400000000, 0.0039142300000000, -0.0039124500000000 ] - [ 0.0021557000000000, 0.0038976000000000, -0.0039986500000000 ] - [ 0.0021909000000000, 0.0039371200000000, -0.0040690100000000 ] - [ 0.0022088500000000, 0.0039233500000000, -0.0040805100000000 ] - [ 0.0022396300000000, 0.0034809400000000, -0.0033866900000000 ] - [ 0.0021629000000000, 0.0036283000000000, -0.0029945000000000 ] - [ 0.0022100700000000, 0.0037461600000000, -0.0040203800000000 ] - [ 0.0023668500000000, 0.0035711300000000, -0.0034368700000000 ] - [ 0.0002728600000000, -0.0054428000000000, 0.0036357800000000 ] - [ 0.0021419500000000, -0.0037749200000000, 0.0039734900000000 ] - [ 0.0022232600000000, -0.0037876800000000, 0.0040123000000000 ] - [ 0.0029648700000000, -0.0044728000000000, 0.0030486400000000 ] - [ 0.0015322500000000, -0.0028129000000000, 0.0036437200000000 ] - [ 0.0019601200000000, -0.0038090400000000, 0.0039729600000000 ] - [ 0.0023303900000000, -0.0038695300000000, 0.0040111200000000 ] - [ 0.0032759200000000, -0.0025806200000000, 0.0030519700000000 ] - [ -0.0020985600000000, 0.0042344300000000, 0.0047626600000000 ] - [ -0.0017779100000000, 0.0040169500000000, 0.0045728100000000 ] - [ -0.0025181900000000, 0.0039165300000000, 0.0045716900000000 ] - [ -0.0023876900000000, 0.0040499100000000, 0.0047625100000000 ] - [ -0.0022278600000000, 0.0043460600000000, 0.0048502100000000 ] - [ -0.0022154100000000, 0.0039246200000000, 0.0042076100000000 ] - [ -0.0021330500000000, 0.0039236900000000, 0.0042091300000000 ] - [ -0.0017838600000000, 0.0041690200000000, 0.0048518000000000 ] - [ -0.0013375500000000, -0.0017254500000000, 0.0012589700000000 ] - [ -0.0019347900000000, -0.0013793200000000, 0.0017855600000000 ] - [ -0.0020772000000000, -0.0012906200000000, 0.0019577700000000 ] - [ -0.0018917500000000, -0.0014603900000000, 0.0016975200000000 ] - [ -0.0021948700000000, -0.0009825300000000, 0.0016667200000000 ] - [ -0.0023524700000000, -0.0009908600000000, 0.0017195900000000 ] - [ -0.0020869600000000, -0.0011976600000000, 0.0019435400000000 ] - [ -0.0021109800000000, -0.0012395300000000, 0.0018747100000000 ] - [ 0.0021954500000000, -0.0010076400000000, -0.0023722800000000 ] - [ 0.0020239500000000, -0.0011807300000000, -0.0020888700000000 ] - [ 0.0019714200000000, -0.0011836700000000, -0.0020645700000000 ] - [ 0.0020824800000000, -0.0009662800000000, -0.0024243300000000 ] - [ 0.0020514700000000, -0.0013000000000000, -0.0020827200000000 ] - [ 0.0020859000000000, -0.0012437600000000, -0.0020164100000000 ] - [ 0.0019893200000000, -0.0013065400000000, -0.0020491500000000 ] - [ 0.0015634800000000, -0.0017209200000000, -0.0023146900000000 ] - [ -0.0023851700000000, 0.0009518200000000, -0.0015829900000000 ] - [ -0.0021604600000000, 0.0010557700000000, -0.0017767600000000 ] - [ -0.0020306200000000, 0.0011998600000000, -0.0019170900000000 ] - [ -0.0022161500000000, 0.0012638500000000, -0.0016300200000000 ] - [ 0.0023319000000000, -0.0096861200000000, 0.0026430500000000 ] - [ -0.0020648500000000, 0.0012914100000000, -0.0019177300000000 ] - [ -0.0020457700000000, 0.0012729500000000, -0.0019240300000000 ] - [ -0.0023331200000000, 0.0013328000000000, -0.0016433900000000 ] - [ -0.0048044400000000, -0.0079165300000000, 0.0139967300000000 ] - [ 0.0020758000000000, 0.0012244700000000, 0.0020758400000000 ] - [ 0.0020168300000000, 0.0012545300000000, 0.0020088600000000 ] - [ 0.0021534000000000, 0.0013181800000000, 0.0022315700000000 ] - [ 0.0020083600000000, 0.0011221700000000, 0.0020210100000000 ] - [ 0.0021431500000000, 0.0011910100000000, 0.0019899000000000 ] - [ 0.0020406800000000, 0.0012365700000000, 0.0019959200000000 ] - [ 0.0019440300000000, 0.0011032100000000, 0.0019663500000000 ] - [ 0.0068120700000000, 0.0076690600000000, 0.0086133000000000 ] - [ -0.0003641500000000, 0.0025235100000000, 0.0015171600000000 ] - [ 0.0003713700000000, 0.0023580900000000, 0.0012804600000000 ] - [ -0.0062760900000000, 0.0071940700000000, 0.0073698000000000 ] - [ -0.0001400100000000, 0.0018098300000000, 0.0018745700000000 ] - [ 0.0001061100000000, 0.0020661600000000, 0.0012228200000000 ] - [ -0.0000571600000000, 0.0021196000000000, 0.0011826800000000 ] - [ 0.0000922200000000, 0.0018131800000000, 0.0017789200000000 ] - [ 0.0002542600000000, -0.0016838000000000, -0.0024865400000000 ] - [ -0.0011861100000000, -0.0020366000000000, -0.0023700600000000 ] - [ 0.0000460300000000, -0.0019911600000000, -0.0009659500000000 ] - [ 0.0010238000000000, -0.0019267800000000, -0.0020213900000000 ] - [ 0.0000045000000000, -0.0024401900000000, -0.0014635500000000 ] - [ 0.0001203900000000, -0.0023266300000000, -0.0011983900000000 ] - [ 0.0000396100000000, -0.0022257300000000, -0.0010597600000000 ] - [ -0.0000665900000000, -0.0024407000000000, -0.0012287800000000 ] - [ -0.0001353000000000, 0.0022102400000000, -0.0007205800000000 ] - [ 0.0003866100000000, 0.0020857700000000, -0.0011095100000000 ] - [ 0.0000426300000000, 0.0020124200000000, -0.0009301800000000 ] - [ -0.0001689300000000, 0.0020599200000000, -0.0008925700000000 ] - [ -0.0049814500000000, 0.0130217800000000, 0.0131322400000000 ] - [ 0.0013740300000000, 0.0018894600000000, 0.0000568500000000 ] - [ 0.0000464300000000, 0.0022223800000000, -0.0009057700000000 ] - [ -0.0011090900000000, 0.0019018000000000, -0.0001105800000000 ] - [ 0.0000675500000000, -0.0022674600000000, 0.0003894500000000 ] - [ 0.0000653100000000, -0.0023151000000000, 0.0006869800000000 ] - [ -0.0001423000000000, -0.0022847700000000, 0.0006822400000000 ] - [ -0.0002890100000000, -0.0023853600000000, 0.0003544700000000 ] - [ 0.0002143600000000, -0.0029319200000000, -0.0010410600000000 ] - [ 0.0001658200000000, -0.0019834400000000, 0.0007701100000000 ] - [ -0.0001661500000000, -0.0020110100000000, 0.0007942500000000 ] - [ -0.0009159700000000, -0.0023373200000000, -0.0007995200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0017947900000000, -0.0012109700000000, -0.0022443600000000 ] - [ -0.0008592100000000, 0.0015904800000000, 0.0003851400000000 ] - [ 0.0013445700000000, 0.0027413200000000, 0.0019920800000000 ] - [ 0.0030568900000000, 0.0015489900000000, 0.0001719400000000 ] - [ 0.0011081800000000, 0.0033015300000000, 0.0019882600000000 ] - [ 0.0014021500000000, 0.0026567200000000, 0.0020570400000000 ] - [ 0.0013647300000000, 0.0026717400000000, 0.0020042400000000 ] - [ 0.0012660900000000, 0.0026509100000000, 0.0020189400000000 ] - [ -0.0020458700000000, -0.0030255900000000, -0.0076662000000000 ] - [ 0.0012426300000000, -0.0025330400000000, -0.0019363600000000 ] - [ 0.0014448400000000, -0.0025551800000000, -0.0019124500000000 ] - [ 0.0028959800000000, -0.0024744600000000, -0.0045167700000000 ] - [ 0.0012260500000000, -0.0030096100000000, -0.0019687200000000 ] - [ 0.0013151700000000, -0.0028337600000000, -0.0019621400000000 ] - [ 0.0014458800000000, -0.0028595400000000, -0.0019174200000000 ] - [ 0.0015793400000000, -0.0032147800000000, -0.0018832900000000 ] - [ -0.0012914800000000, 0.0024043300000000, -0.0019774600000000 ] - [ -0.0011734600000000, 0.0025959500000000, -0.0020260100000000 ] - [ -0.0013908700000000, 0.0025994800000000, -0.0019491300000000 ] - [ -0.0014253500000000, 0.0023593500000000, -0.0019083700000000 ] - [ 0.0032708700000000, 0.0002103100000000, -0.0067021600000000 ] - [ -0.0011910300000000, 0.0027380200000000, -0.0019920300000000 ] - [ -0.0014639600000000, 0.0027385300000000, -0.0019496300000000 ] - [ -0.0045995000000000, 0.0014315000000000, -0.0056294400000000 ] - [ -0.0010281400000000, -0.0021637300000000, 0.0016007000000000 ] - [ -0.0012348300000000, -0.0025785100000000, 0.0017839500000000 ] - [ -0.0013568500000000, -0.0027320300000000, 0.0018221900000000 ] - [ -0.0014952200000000, -0.0025754500000000, 0.0017573000000000 ] - [ -0.0024901500000000, -0.0053801100000000, -0.0013800300000000 ] - [ -0.0009492600000000, -0.0030081000000000, 0.0018126300000000 ] - [ -0.0013314700000000, -0.0026455500000000, 0.0019007800000000 ] - [ -0.0016608200000000, -0.0028818100000000, 0.0018294300000000 ] - [ -0.0099231000000000, 0.0081629400000000, 0.0632938900000000 ] - [ -0.0025306000000000, -0.0034153800000000, -0.0032590300000000 ] - [ -0.0022051100000000, -0.0037651800000000, -0.0040256400000000 ] - [ -0.0018603500000000, -0.0034119900000000, -0.0032597100000000 ] - [ -0.0021872700000000, -0.0039563300000000, -0.0039945700000000 ] - [ -0.0020668300000000, -0.0037475800000000, -0.0039756700000000 ] - [ -0.0021853200000000, -0.0039069500000000, -0.0041105000000000 ] - [ -0.0024340200000000, -0.0038869600000000, -0.0039753100000000 ] - [ 0.0021964800000000, 0.0038404500000000, -0.0043527400000000 ] - [ 0.0022267500000000, 0.0038589400000000, -0.0042707800000000 ] - [ 0.0021938800000000, 0.0038186300000000, -0.0041977500000000 ] - [ 0.0021777500000000, 0.0038308200000000, -0.0041867000000000 ] - [ 0.0021446100000000, 0.0042758300000000, -0.0048837500000000 ] - [ 0.0022235200000000, 0.0041247700000000, -0.0052731900000000 ] - [ 0.0021727800000000, 0.0040066200000000, -0.0042478100000000 ] - [ 0.0020154900000000, 0.0041815900000000, -0.0048302800000000 ] - [ 0.0040986300000000, -0.0023301700000000, 0.0046375900000000 ] - [ 0.0022438400000000, -0.0039807200000000, 0.0042952100000000 ] - [ 0.0021600400000000, -0.0039680300000000, 0.0042589300000000 ] - [ 0.0014232500000000, -0.0032792900000000, 0.0052230800000000 ] - [ 0.0028440300000000, -0.0049363200000000, 0.0046461900000000 ] - [ 0.0024258900000000, -0.0039460700000000, 0.0042946800000000 ] - [ 0.0020525000000000, -0.0038872100000000, 0.0042586400000000 ] - [ 0.0011225700000000, -0.0051608700000000, 0.0052269100000000 ] - [ -0.0022876700000000, 0.0035198600000000, 0.0035060300000000 ] - [ -0.0026053100000000, 0.0037354300000000, 0.0036955000000000 ] - [ -0.0018683100000000, 0.0038384500000000, 0.0036948900000000 ] - [ -0.0019960800000000, 0.0037078200000000, 0.0035056300000000 ] - [ -0.0021543700000000, 0.0034051900000000, 0.0034123800000000 ] - [ -0.0021696900000000, 0.0038322900000000, 0.0040596300000000 ] - [ -0.0022515500000000, 0.0038308600000000, 0.0040608800000000 ] - [ -0.0026025000000000, 0.0035858700000000, 0.0034138800000000 ] - [ -0.0027671300000000, -0.0007510700000000, 0.0026887400000000 ] - [ -0.0021635700000000, -0.0010946600000000, 0.0021684600000000 ] - [ -0.0020230000000000, -0.0011839800000000, 0.0019989300000000 ] - [ -0.0022066700000000, -0.0010136000000000, 0.0022481800000000 ] - [ -0.0019036200000000, -0.0014899900000000, 0.0022924000000000 ] - [ -0.0017477200000000, -0.0014775600000000, 0.0022309300000000 ] - [ -0.0020209900000000, -0.0012738600000000, 0.0020076000000000 ] - [ -0.0019878300000000, -0.0012299500000000, 0.0020781000000000 ] - [ 0.0019020100000000, -0.0014601700000000, -0.0015765500000000 ] - [ 0.0020730800000000, -0.0012902400000000, -0.0018646000000000 ] - [ 0.0021310400000000, -0.0012881200000000, -0.0018869000000000 ] - [ 0.0020206900000000, -0.0015068400000000, -0.0015204300000000 ] - [ 0.0020439000000000, -0.0011717000000000, -0.0018698200000000 ] - [ 0.0020172400000000, -0.0012238200000000, -0.0019302300000000 ] - [ 0.0021133800000000, -0.0011628700000000, -0.0018974800000000 ] - [ 0.0025369900000000, -0.0007436600000000, -0.0016387000000000 ] - [ -0.0017202100000000, 0.0015205400000000, -0.0023694900000000 ] - [ -0.0019365800000000, 0.0014165000000000, -0.0021769700000000 ] - [ -0.0020620400000000, 0.0012719600000000, -0.0020387300000000 ] - [ -0.0018815400000000, 0.0012088300000000, -0.0023220400000000 ] - [ -0.0062767000000000, 0.0119059300000000, -0.0065721100000000 ] - [ -0.0020372800000000, 0.0011798100000000, -0.0020295100000000 ] - [ -0.0020541500000000, 0.0011981000000000, -0.0020274800000000 ] - [ -0.0017754100000000, 0.0011388300000000, -0.0023056800000000 ] - [ 0.0092720300000000, 0.0108080300000000, -0.0104841700000000 ] - [ 0.0020323000000000, 0.0012426100000000, 0.0018722200000000 ] - [ 0.0020817500000000, 0.0012117600000000, 0.0019456800000000 ] - [ 0.0019476800000000, 0.0011512900000000, 0.0017088400000000 ] - [ 0.0020927100000000, 0.0013484100000000, 0.0019327800000000 ] - [ 0.0019544500000000, 0.0012825800000000, 0.0019600200000000 ] - [ 0.0020552300000000, 0.0012319000000000, 0.0019592500000000 ] - [ 0.0021565900000000, 0.0013689000000000, 0.0019794100000000 ] - [ -0.0065269900000000, -0.0032177300000000, -0.0066462800000000 ] - [ 0.0004196000000000, 0.0017785400000000, 0.0004196500000000 ] - [ -0.0003208000000000, 0.0019451200000000, 0.0006564800000000 ] - [ 0.0061509200000000, -0.0027815300000000, -0.0054203700000000 ] - [ 0.0001906300000000, 0.0024858500000000, 0.0000645000000000 ] - [ -0.0000526500000000, 0.0022343300000000, 0.0007124000000000 ] - [ 0.0001092200000000, 0.0021792100000000, 0.0007535600000000 ] - [ -0.0000435800000000, 0.0024875100000000, 0.0001600100000000 ] - [ -0.0002061700000000, -0.0026124400000000, 0.0005571200000000 ] - [ 0.0012359700000000, -0.0022643000000000, 0.0004359500000000 ] - [ 0.0000080300000000, -0.0023094500000000, -0.0009698100000000 ] - [ -0.0009636800000000, -0.0023749600000000, 0.0000824800000000 ] - [ 0.0000459200000000, -0.0018626400000000, -0.0004703700000000 ] - [ -0.0000708800000000, -0.0019760000000000, -0.0007336500000000 ] - [ 0.0000142100000000, -0.0020764600000000, -0.0008750600000000 ] - [ 0.0001185900000000, -0.0018597000000000, -0.0007057800000000 ] - [ 0.0000748500000000, 0.0021003700000000, -0.0012209200000000 ] - [ -0.0004286500000000, 0.0022189200000000, -0.0008361900000000 ] - [ -0.0000910700000000, 0.0022896100000000, -0.0010046700000000 ] - [ 0.0001174700000000, 0.0022406700000000, -0.0010445200000000 ] - [ 0.0050578400000000, -0.0092885900000000, -0.0155077300000000 ] - [ -0.0014310400000000, 0.0024165200000000, -0.0020018200000000 ] - [ -0.0000958300000000, 0.0020773300000000, -0.0010332100000000 ] - [ 0.0010589600000000, 0.0024040700000000, -0.0018299600000000 ] - [ -0.0001186200000000, -0.0020334200000000, 0.0015440500000000 ] - [ -0.0001150600000000, -0.0019864800000000, 0.0012503900000000 ] - [ 0.0000939400000000, -0.0020165600000000, 0.0012543500000000 ] - [ 0.0002375500000000, -0.0019163700000000, 0.0015777200000000 ] - [ -0.0002684300000000, -0.0013661000000000, 0.0029847600000000 ] - [ -0.0002186600000000, -0.0023195000000000, 0.0011656100000000 ] - [ 0.0001173900000000, -0.0022908200000000, 0.0011386700000000 ] - [ 0.0008697200000000, -0.0019631200000000, 0.0027388100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020550000000000, 0.0022345200000000, -0.0009931100000000 ] - [ 0.0010259600000000, 0.0027146700000000, 0.0019432700000000 ] - [ 0.0011781900000000, 0.0026837500000000, 0.0018991400000000 ] - [ 0.0017458100000000, 0.0024282500000000, 0.0018508600000000 ] - [ 0.0018240100000000, 0.0028062100000000, 0.0019292100000000 ] - [ 0.0012398100000000, 0.0026504400000000, 0.0020345500000000 ] - [ 0.0011702800000000, 0.0026648800000000, 0.0019314100000000 ] - [ 0.0008904100000000, 0.0031668500000000, 0.0018186000000000 ] - [ 0.0013667300000000, -0.0023705800000000, -0.0021762500000000 ] - [ 0.0011575800000000, -0.0026330000000000, -0.0019486100000000 ] - [ 0.0010373100000000, -0.0027123500000000, -0.0020549400000000 ] - [ 0.0016417500000000, -0.0027056200000000, -0.0023425700000000 ] - [ 0.0018405500000000, -0.0027822900000000, -0.0021102000000000 ] - [ 0.0011595600000000, -0.0027046400000000, -0.0019559900000000 ] - [ 0.0011102100000000, -0.0026708000000000, -0.0019910000000000 ] - [ 0.0045707700000000, -0.0058810400000000, 0.0014796800000000 ] - [ -0.0015645900000000, 0.0027259700000000, -0.0024841700000000 ] - [ -0.0015108100000000, 0.0026435600000000, -0.0019164700000000 ] - [ -0.0014271700000000, 0.0027055300000000, -0.0019125900000000 ] - [ -0.0009194400000000, 0.0028280100000000, -0.0022650700000000 ] - [ -0.0013285700000000, 0.0026954100000000, -0.0019077500000000 ] - [ -0.0014670100000000, 0.0027040400000000, -0.0019184900000000 ] - [ -0.0014285300000000, 0.0027248400000000, -0.0018828500000000 ] - [ -0.0011688700000000, 0.0026084400000000, -0.0018587700000000 ] - [ -0.0009021600000000, -0.0023430700000000, 0.0019248900000000 ] - [ -0.0017100700000000, -0.0026410400000000, 0.0017197900000000 ] - [ -0.0015356700000000, -0.0026715900000000, 0.0019374000000000 ] - [ -0.0014214100000000, -0.0024117300000000, 0.0021882200000000 ] - [ -0.0011466300000000, -0.0028360500000000, 0.0019938200000000 ] - [ -0.0013671100000000, -0.0026723900000000, 0.0019766600000000 ] - [ -0.0015223600000000, -0.0026765300000000, 0.0019480200000000 ] - [ -0.0012893200000000, -0.0026914100000000, 0.0019768800000000 ] - [ -0.0020946900000000, -0.0031424500000000, -0.0034228800000000 ] - [ -0.0024466800000000, -0.0036896600000000, -0.0039799600000000 ] - [ -0.0023524000000000, -0.0038624900000000, -0.0041631400000000 ] - [ -0.0020218600000000, -0.0036786700000000, -0.0040217800000000 ] - [ -0.0018474000000000, -0.0040332300000000, -0.0042807500000000 ] - [ -0.0022893400000000, -0.0039673100000000, -0.0041971700000000 ] - [ -0.0023390500000000, -0.0038856100000000, -0.0041702100000000 ] - [ -0.0022795500000000, -0.0040047700000000, -0.0044384800000000 ] - [ 0.0075319400000000, 0.0083220100000000, 0.0030101000000000 ] - [ 0.0019811700000000, 0.0038485200000000, -0.0041597100000000 ] - [ 0.0019988000000000, 0.0038594000000000, -0.0041030800000000 ] - [ 0.0027107200000000, 0.0035083100000000, -0.0042305400000000 ] - [ 0.0026744500000000, 0.0036443200000000, -0.0040946400000000 ] - [ 0.0020721600000000, 0.0038840400000000, -0.0042297700000000 ] - [ 0.0020243200000000, 0.0039028300000000, -0.0041285700000000 ] - [ 0.0018323500000000, 0.0032886100000000, -0.0040283400000000 ] - [ 0.0021367800000000, -0.0039689000000000, 0.0042832700000000 ] - [ 0.0020178200000000, -0.0038850900000000, 0.0041114200000000 ] - [ 0.0021385800000000, -0.0038347500000000, 0.0040569300000000 ] - [ 0.0024239900000000, -0.0039825200000000, 0.0041663500000000 ] - [ 0.0022313500000000, -0.0038835500000000, 0.0041399700000000 ] - [ 0.0020740900000000, -0.0038779300000000, 0.0041687700000000 ] - [ 0.0021168800000000, -0.0038377400000000, 0.0040744200000000 ] - [ 0.0024671700000000, -0.0033418400000000, 0.0036479500000000 ] - [ -0.0018158300000000, 0.0036940400000000, 0.0044182000000000 ] - [ -0.0023775000000000, 0.0038996900000000, 0.0041305900000000 ] - [ -0.0023464300000000, 0.0038809600000000, 0.0041481800000000 ] - [ 0.0042267200000000, 0.0113382900000000, -0.0001049700000000 ] - [ -0.0022310900000000, 0.0035794600000000, 0.0043007200000000 ] - [ -0.0023804000000000, 0.0038567700000000, 0.0041194200000000 ] - [ -0.0025618600000000, 0.0039794700000000, 0.0042473600000000 ] - [ -0.0017303400000000, 0.0038857700000000, 0.0044689100000000 ] - [ -0.0184097300000000, -0.0070505900000000, 0.0002389300000000 ] - [ -0.0017855000000000, -0.0012462700000000, 0.0019540100000000 ] - [ -0.0019754000000000, -0.0012386800000000, 0.0019824800000000 ] - [ -0.0017868600000000, -0.0012065500000000, 0.0020430400000000 ] - [ -0.0020290000000000, -0.0012204400000000, 0.0019793300000000 ] - [ -0.0019487900000000, -0.0012119500000000, 0.0019471100000000 ] - [ -0.0019887900000000, -0.0012440300000000, 0.0019808800000000 ] - [ -0.0019486100000000, -0.0012451300000000, 0.0019836300000000 ] - [ 0.0021714100000000, -0.0013699100000000, -0.0018639300000000 ] - [ 0.0021048500000000, -0.0012421300000000, -0.0019803500000000 ] - [ 0.0021479500000000, -0.0012177800000000, -0.0020666100000000 ] - [ 0.0008778600000000, -0.0008211500000000, -0.0029960900000000 ] - [ 0.0021692100000000, -0.0011216300000000, -0.0019640500000000 ] - [ 0.0021076600000000, -0.0012243700000000, -0.0019737600000000 ] - [ 0.0021479700000000, -0.0012658400000000, -0.0020882600000000 ] - [ 0.0008760800000000, -0.0003801500000000, -0.0015464500000000 ] - [ -0.0017035900000000, 0.0016385500000000, -0.0026528400000000 ] - [ -0.0019903800000000, 0.0012668900000000, -0.0019969700000000 ] - [ -0.0019877900000000, 0.0012564000000000, -0.0019471300000000 ] - [ -0.0016973700000000, 0.0015465800000000, -0.0011870400000000 ] - [ -0.0020867400000000, 0.0010844900000000, -0.0019184800000000 ] - [ -0.0019931500000000, 0.0012244100000000, -0.0019763800000000 ] - [ -0.0019919300000000, 0.0012503600000000, -0.0019423300000000 ] - [ -0.0020920000000000, 0.0012062600000000, -0.0018673300000000 ] - [ 0.0020894600000000, 0.0012027600000000, 0.0019450000000000 ] - [ 0.0021114600000000, 0.0012163900000000, 0.0019719100000000 ] - [ 0.0020830200000000, 0.0012301400000000, 0.0019693000000000 ] - [ 0.0020332800000000, 0.0012350100000000, 0.0019241100000000 ] - [ 0.0019874700000000, 0.0012676000000000, 0.0020804300000000 ] - [ 0.0020860000000000, 0.0012487600000000, 0.0019660700000000 ] - [ 0.0020789600000000, 0.0012301400000000, 0.0019726700000000 ] - [ 0.0019670900000000, 0.0012821000000000, 0.0020165700000000 ] - [ 0.0016353000000000, 0.0013980200000000, 0.0004048400000000 ] - [ 0.0003322200000000, 0.0020748300000000, 0.0009679000000000 ] - [ 0.0003290200000000, 0.0021750800000000, 0.0012367100000000 ] - [ -0.0021061400000000, 0.0016676300000000, 0.0006932900000000 ] - [ -0.0002386500000000, 0.0025146500000000, 0.0007822000000000 ] - [ 0.0002740700000000, 0.0021704900000000, 0.0009713800000000 ] - [ 0.0003226900000000, 0.0021725000000000, 0.0011396700000000 ] - [ -0.0005726400000000, 0.0011494400000000, 0.0026369900000000 ] - [ -0.0014766500000000, -0.0039978400000000, 0.0013471800000000 ] - [ 0.0003901500000000, -0.0023348300000000, -0.0010654300000000 ] - [ 0.0003747400000000, -0.0021762700000000, -0.0009550800000000 ] - [ 0.0012199700000000, -0.0012299300000000, -0.0004019200000000 ] - [ -0.0016134400000000, -0.0002283300000000, -0.0035444000000000 ] - [ 0.0003943100000000, -0.0019651300000000, -0.0008847300000000 ] - [ 0.0004046100000000, -0.0020977700000000, -0.0009698100000000 ] - [ 0.0016084700000000, -0.0034092800000000, -0.0018386300000000 ] - [ -0.0002404800000000, 0.0020535000000000, -0.0009252000000000 ] - [ 0.0003042100000000, 0.0022022600000000, -0.0008500900000000 ] - [ 0.0001972200000000, 0.0021864700000000, -0.0009634100000000 ] - [ -0.0002947700000000, 0.0021275200000000, -0.0008176100000000 ] - [ -0.0004252000000000, 0.0019607600000000, -0.0010598400000000 ] - [ 0.0000452600000000, 0.0020906300000000, -0.0010142400000000 ] - [ 0.0001658000000000, 0.0021437800000000, -0.0009570200000000 ] - [ 0.0001124200000000, 0.0020433800000000, -0.0009724900000000 ] - [ 0.0014475900000000, -0.0027970300000000, 0.0022422300000000 ] - [ 0.0003304500000000, -0.0021755800000000, 0.0009547200000000 ] - [ 0.0003152900000000, -0.0021210000000000, 0.0008049600000000 ] - [ -0.0015893200000000, -0.0045893000000000, -0.0008305700000000 ] - [ -0.0001813600000000, -0.0020075200000000, 0.0008689000000000 ] - [ 0.0001929600000000, -0.0022068400000000, 0.0009743700000000 ] - [ 0.0002135000000000, -0.0021749900000000, 0.0006965600000000 ] - [ -0.0003448400000000, -0.0017767700000000, 0.0007689400000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006282900000000, 0.0030619500000000, 0.0048041700000000 ] - [ 0.0016760700000000, 0.0026282500000000, 0.0019248300000000 ] - [ 0.0015321400000000, 0.0026605600000000, 0.0019654000000000 ] - [ 0.0009505300000000, 0.0029134800000000, 0.0020063100000000 ] - [ 0.0008837600000000, 0.0025325000000000, 0.0019401100000000 ] - [ 0.0014636000000000, 0.0026979000000000, 0.0018325000000000 ] - [ 0.0015372300000000, 0.0026809300000000, 0.0019325300000000 ] - [ 0.0018109300000000, 0.0021799400000000, 0.0020470200000000 ] - [ 0.0013433600000000, -0.0029758500000000, -0.0016868000000000 ] - [ 0.0015461700000000, -0.0027163800000000, -0.0019179800000000 ] - [ 0.0016662400000000, -0.0026327100000000, -0.0018153800000000 ] - [ 0.0010658400000000, -0.0026397500000000, -0.0015234300000000 ] - [ 0.0008749500000000, -0.0025554300000000, -0.0017653600000000 ] - [ 0.0015456800000000, -0.0026396500000000, -0.0019127500000000 ] - [ 0.0015988900000000, -0.0026743000000000, -0.0018793800000000 ] - [ -0.0018742100000000, 0.0006818600000000, -0.0054495900000000 ] - [ -0.0011395300000000, 0.0026200200000000, -0.0013802900000000 ] - [ -0.0011902800000000, 0.0027052400000000, -0.0019523400000000 ] - [ -0.0012821400000000, 0.0026404200000000, -0.0019548600000000 ] - [ -0.0017842700000000, 0.0025178300000000, -0.0016109100000000 ] - [ -0.0013752600000000, 0.0026492800000000, -0.0019625200000000 ] - [ -0.0012363900000000, 0.0026428400000000, -0.0019487600000000 ] - [ -0.0012779700000000, 0.0026211600000000, -0.0019830800000000 ] - [ -0.0015365300000000, 0.0027371200000000, -0.0020131400000000 ] - [ -0.0018061700000000, -0.0030036800000000, 0.0019370400000000 ] - [ -0.0009978300000000, -0.0027060900000000, 0.0021448500000000 ] - [ -0.0011702700000000, -0.0026739200000000, 0.0019312500000000 ] - [ -0.0012822400000000, -0.0029319700000000, 0.0016800400000000 ] - [ -0.0015598500000000, -0.0025097000000000, 0.0018710100000000 ] - [ -0.0013403500000000, -0.0026735400000000, 0.0018889400000000 ] - [ -0.0011871800000000, -0.0026701100000000, 0.0019183900000000 ] - [ -0.0014149800000000, -0.0026545100000000, 0.0018881200000000 ] - [ -0.0022877300000000, -0.0046177100000000, -0.0048530200000000 ] - [ -0.0019356900000000, -0.0040684000000000, -0.0042940000000000 ] - [ -0.0020297600000000, -0.0038923100000000, -0.0041084000000000 ] - [ -0.0023638500000000, -0.0040790300000000, -0.0042506600000000 ] - [ -0.0025354400000000, -0.0037195800000000, -0.0039899400000000 ] - [ -0.0020971000000000, -0.0037861600000000, -0.0040735500000000 ] - [ -0.0020420400000000, -0.0038712500000000, -0.0041034100000000 ] - [ -0.0021076400000000, -0.0037494800000000, -0.0038330900000000 ] - [ -0.0031142400000000, -0.0004342400000000, -0.0110635600000000 ] - [ 0.0023994700000000, 0.0039112300000000, -0.0041148600000000 ] - [ 0.0023864000000000, 0.0038983800000000, -0.0041675900000000 ] - [ 0.0016663800000000, 0.0042599200000000, -0.0040242300000000 ] - [ 0.0017078600000000, 0.0041174500000000, -0.0041786700000000 ] - [ 0.0023122800000000, 0.0038726300000000, -0.0040410600000000 ] - [ 0.0023581000000000, 0.0038524400000000, -0.0041423800000000 ] - [ 0.0025515500000000, 0.0044623400000000, -0.0042409700000000 ] - [ 0.0022453800000000, -0.0037891600000000, 0.0039889600000000 ] - [ 0.0023714400000000, -0.0038726300000000, 0.0041599100000000 ] - [ 0.0022451400000000, -0.0039235100000000, 0.0042161800000000 ] - [ 0.0019617900000000, -0.0037738600000000, 0.0041031200000000 ] - [ 0.0021521700000000, -0.0038751800000000, 0.0041304000000000 ] - [ 0.0023125000000000, -0.0038779900000000, 0.0040996300000000 ] - [ 0.0022658200000000, -0.0039213900000000, 0.0041980400000000 ] - [ 0.0019176000000000, -0.0044160100000000, 0.0046205800000000 ] - [ -0.0025650700000000, 0.0040498600000000, 0.0038595700000000 ] - [ -0.0020071000000000, 0.0038555600000000, 0.0041382100000000 ] - [ -0.0020372600000000, 0.0038768700000000, 0.0041184800000000 ] - [ -0.0086380500000000, -0.0038004600000000, 0.0085019500000000 ] - [ -0.0021521700000000, 0.0041752800000000, 0.0039650600000000 ] - [ -0.0020052600000000, 0.0039030100000000, 0.0041504700000000 ] - [ -0.0018221100000000, 0.0037776300000000, 0.0040243000000000 ] - [ -0.0026528800000000, 0.0038727900000000, 0.0038035200000000 ] - [ 0.0143560300000000, 0.0045284900000000, 0.0036053300000000 ] - [ -0.0023164400000000, -0.0012283200000000, 0.0019972400000000 ] - [ -0.0021292800000000, -0.0012371400000000, 0.0019719300000000 ] - [ -0.0023173300000000, -0.0012690200000000, 0.0018990000000000 ] - [ -0.0020691400000000, -0.0012533200000000, 0.0019780200000000 ] - [ -0.0021515800000000, -0.0012587300000000, 0.0020012800000000 ] - [ -0.0021195100000000, -0.0012268800000000, 0.0019683100000000 ] - [ -0.0021512800000000, -0.0012252200000000, 0.0019679600000000 ] - [ 0.0019273000000000, -0.0010985900000000, -0.0020824800000000 ] - [ 0.0019919900000000, -0.0012279700000000, -0.0019716400000000 ] - [ 0.0019536700000000, -0.0012554800000000, -0.0018841200000000 ] - [ 0.0032254000000000, -0.0016508400000000, -0.0009468000000000 ] - [ 0.0019242500000000, -0.0013512700000000, -0.0019871800000000 ] - [ 0.0019959900000000, -0.0012455700000000, -0.0019705700000000 ] - [ 0.0019536100000000, -0.0012038400000000, -0.0018561900000000 ] - [ 0.0032231600000000, -0.0020853900000000, -0.0024071200000000 ] - [ -0.0024029600000000, 0.0008339400000000, -0.0013075000000000 ] - [ -0.0021076500000000, 0.0012062400000000, -0.0019565400000000 ] - [ -0.0021043700000000, 0.0012165600000000, -0.0020092100000000 ] - [ -0.0023969100000000, 0.0009271400000000, -0.0027640300000000 ] - [ -0.0020096000000000, 0.0013890300000000, -0.0020366200000000 ] - [ -0.0021105300000000, 0.0012488000000000, -0.0019697800000000 ] - [ -0.0021088200000000, 0.0012216700000000, -0.0020081300000000 ] - [ -0.0020140200000000, 0.0012681300000000, -0.0020812600000000 ] - [ 0.0020045900000000, 0.0012650800000000, 0.0020078300000000 ] - [ 0.0019973500000000, 0.0012510200000000, 0.0019743000000000 ] - [ 0.0020148000000000, 0.0012370100000000, 0.0019837200000000 ] - [ 0.0020694500000000, 0.0012337600000000, 0.0020150700000000 ] - [ 0.0021166500000000, 0.0012042200000000, 0.0018721900000000 ] - [ 0.0020112100000000, 0.0012258700000000, 0.0019826300000000 ] - [ 0.0020168300000000, 0.0012384500000000, 0.0019807500000000 ] - [ 0.0021365200000000, 0.0011949200000000, 0.0019293400000000 ] - [ -0.0015825500000000, 0.0029064400000000, 0.0015191900000000 ] - [ -0.0002770900000000, 0.0022289700000000, 0.0009563800000000 ] - [ -0.0002725900000000, 0.0021295700000000, 0.0006883300000000 ] - [ 0.0021647900000000, 0.0026387100000000, 0.0012404800000000 ] - [ 0.0002938500000000, 0.0017917500000000, 0.0011403800000000 ] - [ -0.0002181300000000, 0.0021301200000000, 0.0009533700000000 ] - [ -0.0002670000000000, 0.0021298700000000, 0.0007859500000000 ] - [ 0.0006197600000000, 0.0031505200000000, -0.0007095400000000 ] - [ 0.0015176300000000, -0.0003176800000000, -0.0032773800000000 ] - [ -0.0003345400000000, -0.0019695400000000, -0.0008658100000000 ] - [ -0.0003181300000000, -0.0021231300000000, -0.0009757700000000 ] - [ -0.0011552400000000, -0.0030701800000000, -0.0015163300000000 ] - [ 0.0016645800000000, -0.0040524000000000, 0.0016210700000000 ] - [ -0.0003348500000000, -0.0023343900000000, -0.0010396200000000 ] - [ -0.0003474100000000, -0.0022049900000000, -0.0009569600000000 ] - [ -0.0015545200000000, -0.0008860300000000, -0.0000951900000000 ] - [ 0.0001889200000000, 0.0022476300000000, -0.0010037300000000 ] - [ -0.0003600300000000, 0.0020996900000000, -0.0010796800000000 ] - [ -0.0002514800000000, 0.0021159900000000, -0.0009630800000000 ] - [ 0.0002365600000000, 0.0021726300000000, -0.0011100300000000 ] - [ 0.0003699000000000, 0.0023422200000000, -0.0008657700000000 ] - [ -0.0001026000000000, 0.0022114400000000, -0.0009125600000000 ] - [ -0.0002203800000000, 0.0021572900000000, -0.0009722800000000 ] - [ -0.0001661200000000, 0.0022591000000000, -0.0009551000000000 ] - [ -0.0015119500000000, -0.0014920200000000, -0.0003162300000000 ] - [ -0.0003847900000000, -0.0021261900000000, 0.0009728000000000 ] - [ -0.0003708700000000, -0.0021806600000000, 0.0011234800000000 ] - [ 0.0015364000000000, 0.0002852700000000, 0.0027689000000000 ] - [ 0.0001260400000000, -0.0022941700000000, 0.0010597200000000 ] - [ -0.0002475200000000, -0.0020975400000000, 0.0009522900000000 ] - [ -0.0002656700000000, -0.0021281100000000, 0.0012269100000000 ] - [ 0.0002869100000000, -0.0025236700000000, 0.0011552000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0026167900000000, 0.0050719600000000, 0.0102884100000000 ] - [ 0.0015474900000000, 0.0027150900000000, 0.0019639900000000 ] - [ 0.0013647500000000, 0.0026968100000000, 0.0019257600000000 ] - [ 0.0013359300000000, 0.0029283500000000, 0.0018197300000000 ] - [ 0.0010802000000000, 0.0023995300000000, 0.0018974200000000 ] - [ 0.0013492100000000, 0.0026189700000000, 0.0019438700000000 ] - [ 0.0014109500000000, 0.0026241500000000, 0.0019275400000000 ] - [ 0.0017597700000000, 0.0020261400000000, 0.0020625800000000 ] - [ 0.0016329000000000, -0.0028799100000000, -0.0018821300000000 ] - [ 0.0013895200000000, -0.0026835200000000, -0.0019479700000000 ] - [ 0.0011367500000000, -0.0028722300000000, -0.0021094000000000 ] - [ 0.0011831100000000, -0.0031737100000000, -0.0021192500000000 ] - [ 0.0014851400000000, -0.0025521300000000, -0.0018696100000000 ] - [ 0.0013460600000000, -0.0026672000000000, -0.0019138300000000 ] - [ 0.0016178800000000, -0.0026293000000000, -0.0018793300000000 ] - [ -0.0055119500000000, 0.0047694700000000, -0.0105337300000000 ] - [ -0.0015614000000000, 0.0028427800000000, -0.0022779400000000 ] - [ -0.0013419300000000, 0.0026840500000000, -0.0019392500000000 ] - [ -0.0013432200000000, 0.0027259600000000, -0.0019259900000000 ] - [ -0.0011896600000000, 0.0027775800000000, -0.0021817200000000 ] - [ -0.0013642500000000, 0.0026031500000000, -0.0019555800000000 ] - [ -0.0013354700000000, 0.0026496700000000, -0.0019506600000000 ] - [ -0.0013551900000000, 0.0026127300000000, -0.0019023000000000 ] - [ -0.0013213900000000, 0.0024887400000000, -0.0018365300000000 ] - [ -0.0012115200000000, -0.0022188400000000, 0.0020271000000000 ] - [ -0.0014601700000000, -0.0025282300000000, 0.0018401900000000 ] - [ -0.0013426900000000, -0.0026210500000000, 0.0019210400000000 ] - [ -0.0012911400000000, -0.0023338800000000, 0.0020130500000000 ] - [ -0.0013637300000000, -0.0028677100000000, 0.0018968000000000 ] - [ -0.0013229500000000, -0.0027110200000000, 0.0019472600000000 ] - [ -0.0013693200000000, -0.0027134700000000, 0.0019302600000000 ] - [ -0.0013352800000000, -0.0027797600000000, 0.0019682900000000 ] - [ -0.0021248900000000, -0.0044244900000000, -0.0046242100000000 ] - [ -0.0019272600000000, -0.0041066500000000, -0.0043585800000000 ] - [ -0.0022119300000000, -0.0038811000000000, -0.0041881900000000 ] - [ -0.0023814000000000, -0.0040303400000000, -0.0042788300000000 ] - [ -0.0024218300000000, -0.0038270300000000, -0.0038796300000000 ] - [ -0.0022288100000000, -0.0038594300000000, -0.0041396000000000 ] - [ -0.0021355600000000, -0.0038644300000000, -0.0040973500000000 ] - [ -0.0020957500000000, -0.0038078700000000, -0.0038917000000000 ] - [ 0.0089833900000000, 0.0093487800000000, 0.0053583500000000 ] - [ 0.0020476800000000, 0.0039301600000000, -0.0041275800000000 ] - [ 0.0022036100000000, 0.0038983300000000, -0.0041572200000000 ] - [ 0.0021362100000000, 0.0042220000000000, -0.0042189300000000 ] - [ 0.0023806100000000, 0.0035542300000000, -0.0040213300000000 ] - [ 0.0022220800000000, 0.0037965100000000, -0.0040885400000000 ] - [ 0.0021851300000000, 0.0038506600000000, -0.0041364700000000 ] - [ 0.0019115400000000, 0.0032166600000000, -0.0040017900000000 ] - [ 0.0023476000000000, -0.0036686700000000, 0.0039068600000000 ] - [ 0.0021947600000000, -0.0038263400000000, 0.0040807900000000 ] - [ 0.0022163300000000, -0.0038131400000000, 0.0040838200000000 ] - [ 0.0021202100000000, -0.0036934500000000, 0.0038627200000000 ] - [ 0.0021415500000000, -0.0039810600000000, 0.0041996800000000 ] - [ 0.0022184600000000, -0.0039281100000000, 0.0041439300000000 ] - [ 0.0022045900000000, -0.0039451100000000, 0.0042082000000000 ] - [ 0.0020346000000000, -0.0044149300000000, 0.0046237400000000 ] - [ -0.0021489800000000, 0.0041543900000000, 0.0042336700000000 ] - [ -0.0021675300000000, 0.0039053700000000, 0.0041708300000000 ] - [ -0.0023778300000000, 0.0039711100000000, 0.0041891700000000 ] - [ 0.0083828700000000, 0.0171187700000000, -0.0064413300000000 ] - [ -0.0023329800000000, 0.0036478700000000, 0.0041626400000000 ] - [ -0.0021871000000000, 0.0038431100000000, 0.0040980000000000 ] - [ -0.0020199100000000, 0.0035716800000000, 0.0039544400000000 ] - [ -0.0022028400000000, 0.0033054900000000, 0.0038528200000000 ] - [ -0.0077025600000000, -0.0371254900000000, 0.0018415300000000 ] - [ -0.0020176300000000, -0.0014189200000000, 0.0019803800000000 ] - [ -0.0020517600000000, -0.0012544800000000, 0.0019809100000000 ] - [ -0.0020605400000000, -0.0014193300000000, 0.0020098900000000 ] - [ -0.0020336800000000, -0.0009932400000000, 0.0019620800000000 ] - [ -0.0020607400000000, -0.0011396100000000, 0.0019133300000000 ] - [ -0.0020626000000000, -0.0012143500000000, 0.0019827200000000 ] - [ -0.0020270500000000, -0.0011399100000000, 0.0020718000000000 ] - [ 0.0019346800000000, -0.0011606400000000, -0.0020671000000000 ] - [ 0.0020376900000000, -0.0012336200000000, -0.0019850700000000 ] - [ 0.0020821300000000, -0.0012185700000000, -0.0020357200000000 ] - [ 0.0011975200000000, -0.0008189700000000, -0.0027501100000000 ] - [ 0.0021843900000000, -0.0011641600000000, -0.0019549400000000 ] - [ 0.0020601300000000, -0.0012345500000000, -0.0019722000000000 ] - [ 0.0020319200000000, -0.0012172200000000, -0.0019514500000000 ] - [ 0.0016353300000000, -0.0008150000000000, -0.0016444900000000 ] - [ -0.0023619600000000, 0.0008036600000000, -0.0018079500000000 ] - [ -0.0020696100000000, 0.0011993000000000, -0.0019725600000000 ] - [ -0.0020783200000000, 0.0011994500000000, -0.0020085600000000 ] - [ -0.0024515500000000, 0.0008066400000000, -0.0025544500000000 ] - [ -0.0020184200000000, 0.0013900800000000, -0.0020194500000000 ] - [ -0.0020660000000000, 0.0012734300000000, -0.0019901100000000 ] - [ -0.0020391600000000, 0.0012724900000000, -0.0019609800000000 ] - [ -0.0019002600000000, 0.0013900000000000, -0.0019615800000000 ] - [ 0.0020166100000000, 0.0011998300000000, 0.0020334700000000 ] - [ 0.0020359700000000, 0.0012116300000000, 0.0020220200000000 ] - [ 0.0020457800000000, 0.0012205000000000, 0.0019877400000000 ] - [ 0.0020518400000000, 0.0012416500000000, 0.0019663200000000 ] - [ 0.0020834400000000, 0.0013130700000000, 0.0019755200000000 ] - [ 0.0020612800000000, 0.0012495600000000, 0.0019817500000000 ] - [ 0.0020446600000000, 0.0012481400000000, 0.0019804200000000 ] - [ 0.0020969100000000, 0.0012996000000000, 0.0019495300000000 ] - [ -0.0011607700000000, 0.0027471600000000, 0.0013101700000000 ] - [ -0.0000661300000000, 0.0021135200000000, 0.0009962200000000 ] - [ 0.0001570000000000, 0.0021374100000000, 0.0010202300000000 ] - [ 0.0013692800000000, 0.0026515300000000, 0.0018107100000000 ] - [ 0.0001048100000000, 0.0021982800000000, 0.0009080100000000 ] - [ 0.0000036800000000, 0.0021908000000000, 0.0009499900000000 ] - [ -0.0002306100000000, 0.0021554800000000, 0.0008626500000000 ] - [ 0.0008220700000000, 0.0033785200000000, -0.0004053800000000 ] - [ -0.0018059500000000, 0.0019640500000000, -0.0008637500000000 ] - [ -0.0001540300000000, -0.0021320500000000, -0.0009959500000000 ] - [ 0.0000896300000000, -0.0021411200000000, -0.0009560500000000 ] - [ 0.0016717900000000, -0.0012347300000000, 0.0000706000000000 ] - [ 0.0019425200000000, 0.0025955300000000, -0.0006885000000000 ] - [ 0.0001291100000000, -0.0020745500000000, -0.0009621000000000 ] - [ -0.0000756500000000, -0.0021206800000000, -0.0009291700000000 ] - [ -0.0016741200000000, -0.0012709700000000, 0.0001391900000000 ] - [ 0.0000018400000000, 0.0017348200000000, -0.0008953200000000 ] - [ 0.0000247600000000, 0.0019789300000000, -0.0008259700000000 ] - [ -0.0000549900000000, 0.0021039200000000, -0.0009802400000000 ] - [ -0.0000879400000000, 0.0018683500000000, -0.0010762200000000 ] - [ 0.0000056500000000, 0.0025169400000000, -0.0008250300000000 ] - [ -0.0000252500000000, 0.0022616400000000, -0.0008999500000000 ] - [ -0.0000455700000000, 0.0022155900000000, -0.0009682000000000 ] - [ -0.0000768800000000, 0.0023835700000000, -0.0009991100000000 ] - [ 0.0009347700000000, -0.0034601100000000, 0.0013103600000000 ] - [ 0.0000190500000000, -0.0022182600000000, 0.0009885000000000 ] - [ -0.0001259000000000, -0.0024339800000000, 0.0010297200000000 ] - [ -0.0012133600000000, -0.0045228600000000, 0.0014584200000000 ] - [ -0.0000620300000000, -0.0019625300000000, 0.0009274500000000 ] - [ -0.0000325600000000, -0.0021036600000000, 0.0009737700000000 ] - [ 0.0001412800000000, -0.0019012700000000, 0.0009144800000000 ] - [ -0.0000922500000000, -0.0016363300000000, 0.0009713300000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0054393900000000, 0.0002202200000000, -0.0066634800000000 ] - [ 0.0011591700000000, 0.0026232100000000, 0.0019032700000000 ] - [ 0.0013465400000000, 0.0026421900000000, 0.0019391000000000 ] - [ 0.0013677800000000, 0.0024153300000000, 0.0020475100000000 ] - [ 0.0016241200000000, 0.0029354600000000, 0.0019642300000000 ] - [ 0.0013556300000000, 0.0027235400000000, 0.0019227800000000 ] - [ 0.0012974100000000, 0.0027170700000000, 0.0019355800000000 ] - [ 0.0009456800000000, 0.0033115000000000, 0.0018035500000000 ] - [ 0.0010756300000000, -0.0024561300000000, -0.0019850600000000 ] - [ 0.0013154100000000, -0.0026596700000000, -0.0019184600000000 ] - [ 0.0015678900000000, -0.0024668300000000, -0.0017594700000000 ] - [ 0.0015191300000000, -0.0021624500000000, -0.0017478100000000 ] - [ 0.0012252500000000, -0.0027904800000000, -0.0019976900000000 ] - [ 0.0013607700000000, -0.0026714600000000, -0.0019540700000000 ] - [ 0.0010902100000000, -0.0027089100000000, -0.0019895200000000 ] - [ 0.0079487000000000, -0.0098166900000000, 0.0063141500000000 ] - [ -0.0011436800000000, 0.0024988400000000, -0.0015915300000000 ] - [ -0.0013595600000000, 0.0026582800000000, -0.0019284800000000 ] - [ -0.0013642500000000, 0.0026145700000000, -0.0019447800000000 ] - [ -0.0015172800000000, 0.0025628400000000, -0.0016898900000000 ] - [ -0.0013398200000000, 0.0027361200000000, -0.0019134400000000 ] - [ -0.0013672900000000, 0.0026912300000000, -0.0019166500000000 ] - [ -0.0013516100000000, 0.0027276400000000, -0.0019631600000000 ] - [ -0.0013846200000000, 0.0028506100000000, -0.0020333900000000 ] - [ -0.0014965400000000, -0.0031225000000000, 0.0018346800000000 ] - [ -0.0012471900000000, -0.0028129800000000, 0.0020236800000000 ] - [ -0.0013631000000000, -0.0027184600000000, 0.0019468700000000 ] - [ -0.0014159100000000, -0.0030042700000000, 0.0018528600000000 ] - [ -0.0013426500000000, -0.0024725800000000, 0.0019687700000000 ] - [ -0.0013842400000000, -0.0026285500000000, 0.0019189400000000 ] - [ -0.0013397100000000, -0.0026273500000000, 0.0019354600000000 ] - [ -0.0013706000000000, -0.0025595700000000, 0.0018963700000000 ] - [ -0.0022594600000000, -0.0033311800000000, -0.0036501000000000 ] - [ -0.0024587900000000, -0.0036489000000000, -0.0039125600000000 ] - [ -0.0021700900000000, -0.0038737200000000, -0.0040831000000000 ] - [ -0.0020060300000000, -0.0037269500000000, -0.0039940800000000 ] - [ -0.0019630400000000, -0.0039272000000000, -0.0043896900000000 ] - [ -0.0021588500000000, -0.0038946800000000, -0.0041321500000000 ] - [ -0.0022465900000000, -0.0038925100000000, -0.0041764000000000 ] - [ -0.0022959300000000, -0.0039467000000000, -0.0043819200000000 ] - [ -0.0044444700000000, -0.0015576100000000, -0.0133664800000000 ] - [ 0.0023346400000000, 0.0038292400000000, -0.0041462200000000 ] - [ 0.0021835800000000, 0.0038592000000000, -0.0041142800000000 ] - [ 0.0022545200000000, 0.0035305700000000, -0.0040528400000000 ] - [ 0.0020024200000000, 0.0042030700000000, -0.0042475200000000 ] - [ 0.0021627800000000, 0.0039608200000000, -0.0041820700000000 ] - [ 0.0021993700000000, 0.0039047500000000, -0.0041342700000000 ] - [ 0.0024743900000000, 0.0045394600000000, -0.0042681100000000 ] - [ 0.0020367500000000, -0.0040887200000000, 0.0043604100000000 ] - [ 0.0021964400000000, -0.0039307200000000, 0.0041896800000000 ] - [ 0.0021692800000000, -0.0039448200000000, 0.0041894100000000 ] - [ 0.0022652900000000, -0.0040615500000000, 0.0044045200000000 ] - [ 0.0022431400000000, -0.0037769100000000, 0.0040709300000000 ] - [ 0.0021699400000000, -0.0038272100000000, 0.0041252100000000 ] - [ 0.0021799700000000, -0.0038132600000000, 0.0040649200000000 ] - [ 0.0023516500000000, -0.0033442100000000, 0.0036467300000000 ] - [ -0.0022376600000000, 0.0036060000000000, 0.0040414100000000 ] - [ -0.0022171900000000, 0.0038501800000000, 0.0040979700000000 ] - [ -0.0020076700000000, 0.0037860400000000, 0.0040781400000000 ] - [ -0.0131539000000000, -0.0097951900000000, 0.0151560800000000 ] - [ -0.0020515200000000, 0.0041025600000000, 0.0041094600000000 ] - [ -0.0021993400000000, 0.0039170700000000, 0.0041722000000000 ] - [ -0.0023657800000000, 0.0041858600000000, 0.0043170400000000 ] - [ -0.0021875200000000, 0.0044509900000000, 0.0044220200000000 ] - [ 0.0038774800000000, 0.0347532400000000, 0.0020829200000000 ] - [ -0.0020785100000000, -0.0010561400000000, 0.0019845400000000 ] - [ -0.0020496400000000, -0.0012220300000000, 0.0019868300000000 ] - [ -0.0020416800000000, -0.0010564200000000, 0.0019471700000000 ] - [ -0.0020659100000000, -0.0014795100000000, 0.0020092200000000 ] - [ -0.0020407700000000, -0.0013304200000000, 0.0020492800000000 ] - [ -0.0020449800000000, -0.0012584200000000, 0.0019814500000000 ] - [ -0.0020730500000000, -0.0013306400000000, 0.0018939200000000 ] - [ 0.0021642000000000, -0.0013052100000000, -0.0018949500000000 ] - [ 0.0020610000000000, -0.0012367000000000, -0.0019812400000000 ] - [ 0.0020202500000000, -0.0012540200000000, -0.0019295700000000 ] - [ 0.0029032800000000, -0.0016562200000000, -0.0012100800000000 ] - [ 0.0019125900000000, -0.0013080000000000, -0.0020108200000000 ] - [ 0.0020443900000000, -0.0012363500000000, -0.0019868400000000 ] - [ 0.0020697900000000, -0.0012520800000000, -0.0020086000000000 ] - [ 0.0024641400000000, -0.0016511500000000, -0.0023217800000000 ] - [ -0.0017409400000000, 0.0016662200000000, -0.0021611400000000 ] - [ -0.0020295600000000, 0.0012732300000000, -0.0019947000000000 ] - [ -0.0020148200000000, 0.0012740200000000, -0.0019617200000000 ] - [ -0.0016474100000000, 0.0016681600000000, -0.0014107900000000 ] - [ -0.0020796400000000, 0.0010840100000000, -0.0019499600000000 ] - [ -0.0020376000000000, 0.0012010200000000, -0.0019714100000000 ] - [ -0.0020619600000000, 0.0011997000000000, -0.0020047400000000 ] - [ -0.0022048900000000, 0.0010855800000000, -0.0020023900000000 ] - [ 0.0020785200000000, 0.0012694300000000, 0.0019337400000000 ] - [ 0.0020715600000000, 0.0012571900000000, 0.0019398100000000 ] - [ 0.0020528000000000, 0.0012480600000000, 0.0019796800000000 ] - [ 0.0020514400000000, 0.0012279800000000, 0.0019887700000000 ] - [ 0.0020206500000000, 0.0011605500000000, 0.0019916600000000 ] - [ 0.0020373800000000, 0.0012253700000000, 0.0019815400000000 ] - [ 0.0020522100000000, 0.0012217400000000, 0.0019873600000000 ] - [ 0.0020071800000000, 0.0011767000000000, 0.0020117300000000 ] - [ 0.0012057800000000, 0.0015566100000000, 0.0006258700000000 ] - [ 0.0001167900000000, 0.0021914000000000, 0.0009341400000000 ] - [ -0.0001051000000000, 0.0021689900000000, 0.0009099500000000 ] - [ -0.0013170800000000, 0.0016476000000000, 0.0001230700000000 ] - [ -0.0000547000000000, 0.0021070700000000, 0.0010213600000000 ] - [ 0.0000481100000000, 0.0021106100000000, 0.0009791100000000 ] - [ 0.0002823700000000, 0.0021436600000000, 0.0010662800000000 ] - [ -0.0007675000000000, 0.0009261200000000, 0.0023367700000000 ] - [ 0.0018993800000000, -0.0064185000000000, -0.0010716000000000 ] - [ 0.0002026300000000, -0.0021703400000000, -0.0009389600000000 ] - [ -0.0000374900000000, -0.0021579600000000, -0.0009770200000000 ] - [ -0.0016115700000000, -0.0030648100000000, -0.0020028900000000 ] - [ -0.0018330800000000, -0.0067054000000000, -0.0012425200000000 ] - [ -0.0000765500000000, -0.0022273300000000, -0.0009664500000000 ] - [ 0.0001293400000000, -0.0021822800000000, -0.0010023200000000 ] - [ 0.0017246200000000, -0.0030304200000000, -0.0020670000000000 ] - [ -0.0000504900000000, 0.0025656500000000, -0.0010365600000000 ] - [ -0.0000765200000000, 0.0023211900000000, -0.0011078000000000 ] - [ 0.0000043000000000, 0.0021985600000000, -0.0009487700000000 ] - [ 0.0000370200000000, 0.0024335500000000, -0.0008558500000000 ] - [ -0.0000585400000000, 0.0017862000000000, -0.0011052600000000 ] - [ -0.0000288900000000, 0.0020404400000000, -0.0010308400000000 ] - [ -0.0000056000000000, 0.0020854200000000, -0.0009644300000000 ] - [ 0.0000263100000000, 0.0019196700000000, -0.0009318200000000 ] - [ -0.0009859200000000, -0.0008445200000000, 0.0006183500000000 ] - [ -0.0000709900000000, -0.0020841700000000, 0.0009441400000000 ] - [ 0.0000743400000000, -0.0018709900000000, 0.0009055100000000 ] - [ 0.0011608300000000, 0.0002071600000000, 0.0004823800000000 ] - [ 0.0000081200000000, -0.0023381900000000, 0.0010024100000000 ] - [ -0.0000193400000000, -0.0022010400000000, 0.0009564400000000 ] - [ -0.0001920500000000, -0.0024018700000000, 0.0010146300000000 ] - [ 0.0000429300000000, -0.0026645200000000, 0.0009555700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042233000000000, 0.0098674400000000, 0.0144690700000000 ] - [ 0.0016378000000000, 0.0026702100000000, 0.0020877200000000 ] - [ 0.0013183600000000, 0.0026689600000000, 0.0019820800000000 ] - [ 0.0011791000000000, 0.0023654700000000, 0.0023041200000000 ] - [ 0.0015876800000000, 0.0028540300000000, 0.0020098700000000 ] - [ 0.0014003400000000, 0.0026644300000000, 0.0019880400000000 ] - [ 0.0013100800000000, 0.0026896500000000, 0.0019613400000000 ] - [ 0.0009767700000000, 0.0030267200000000, 0.0018974200000000 ] - [ 0.0014642600000000, -0.0027314700000000, -0.0014488800000000 ] - [ 0.0013604700000000, -0.0026787500000000, -0.0018560500000000 ] - [ 0.0014644700000000, -0.0026235500000000, -0.0017153400000000 ] - [ 0.0011804900000000, -0.0028342100000000, -0.0014274500000000 ] - [ 0.0012423800000000, -0.0026025500000000, -0.0014780700000000 ] - [ 0.0013528800000000, -0.0026672000000000, -0.0018892900000000 ] - [ 0.0012000000000000, -0.0026757600000000, -0.0018754900000000 ] - [ 0.0065341200000000, -0.0096949400000000, 0.0028709300000000 ] - [ -0.0015621700000000, 0.0027560100000000, -0.0026760100000000 ] - [ -0.0013748600000000, 0.0026791300000000, -0.0019942100000000 ] - [ -0.0013664900000000, 0.0026380100000000, -0.0020601600000000 ] - [ -0.0010460400000000, 0.0028037500000000, -0.0023213900000000 ] - [ -0.0013549300000000, 0.0026726800000000, -0.0020751500000000 ] - [ -0.0013597100000000, 0.0026958500000000, -0.0019946000000000 ] - [ -0.0013521300000000, 0.0026887600000000, -0.0020289100000000 ] - [ -0.0013608100000000, 0.0027148000000000, -0.0021462300000000 ] - [ -0.0014767900000000, -0.0026139300000000, 0.0013114500000000 ] - [ -0.0015721800000000, -0.0025731000000000, 0.0016741200000000 ] - [ -0.0013582300000000, -0.0026671600000000, 0.0018747200000000 ] - [ -0.0011964600000000, -0.0027722600000000, 0.0016022200000000 ] - [ -0.0013415500000000, -0.0029203700000000, 0.0017367400000000 ] - [ -0.0013869300000000, -0.0027179600000000, 0.0018690000000000 ] - [ -0.0013314600000000, -0.0026593900000000, 0.0018925000000000 ] - [ -0.0013370200000000, -0.0026772600000000, 0.0018219100000000 ] - [ -0.0021036900000000, -0.0045728000000000, -0.0048567800000000 ] - [ -0.0017920000000000, -0.0041680000000000, -0.0044154100000000 ] - [ -0.0021941100000000, -0.0039122000000000, -0.0041597600000000 ] - [ -0.0024109500000000, -0.0040558400000000, -0.0043307200000000 ] - [ -0.0019258900000000, -0.0039212700000000, -0.0044505200000000 ] - [ -0.0021607800000000, -0.0039232500000000, -0.0042411500000000 ] - [ -0.0022299200000000, -0.0039019700000000, -0.0041720000000000 ] - [ -0.0022828600000000, -0.0039532300000000, -0.0043961000000000 ] - [ 0.0122070300000000, 0.0148199900000000, 0.0083205200000000 ] - [ 0.0019592400000000, 0.0038044700000000, -0.0040379900000000 ] - [ 0.0022149300000000, 0.0038453500000000, -0.0041066000000000 ] - [ 0.0022654700000000, 0.0038021500000000, -0.0038792700000000 ] - [ 0.0020050600000000, 0.0041014900000000, -0.0040947900000000 ] - [ 0.0021293400000000, 0.0038789200000000, -0.0041225400000000 ] - [ 0.0022070200000000, 0.0038749300000000, -0.0041200600000000 ] - [ 0.0025624500000000, 0.0043315600000000, -0.0041446400000000 ] - [ 0.0023066000000000, -0.0036073400000000, 0.0037349800000000 ] - [ 0.0021707500000000, -0.0038431000000000, 0.0040230200000000 ] - [ 0.0021463600000000, -0.0038660600000000, 0.0040483000000000 ] - [ 0.0020705000000000, -0.0037636100000000, 0.0036839700000000 ] - [ 0.0022727300000000, -0.0038588800000000, 0.0040287300000000 ] - [ 0.0022197800000000, -0.0038913400000000, 0.0040899300000000 ] - [ 0.0021518900000000, -0.0038536300000000, 0.0040612600000000 ] - [ 0.0022241900000000, -0.0036112600000000, 0.0037956800000000 ] - [ -0.0021889000000000, 0.0040148500000000, 0.0044653200000000 ] - [ -0.0022181300000000, 0.0039103800000000, 0.0041857900000000 ] - [ -0.0020271600000000, 0.0038743300000000, 0.0041883200000000 ] - [ -0.0085985000000000, -0.0053483000000000, 0.0087566400000000 ] - [ -0.0022781100000000, 0.0038360900000000, 0.0044795600000000 ] - [ -0.0022090100000000, 0.0039070100000000, 0.0041968500000000 ] - [ -0.0022557900000000, 0.0040795700000000, 0.0043360800000000 ] - [ -0.0019757400000000, 0.0037938100000000, 0.0045299300000000 ] - [ -0.0038973200000000, -0.0013790100000000, -0.0351694000000000 ] - [ -0.0019763900000000, -0.0012058600000000, 0.0017128600000000 ] - [ -0.0020455300000000, -0.0012404900000000, 0.0019353500000000 ] - [ -0.0020727500000000, -0.0012393100000000, 0.0017079500000000 ] - [ -0.0020499600000000, -0.0012581700000000, 0.0018291700000000 ] - [ -0.0020451000000000, -0.0011454600000000, 0.0018307400000000 ] - [ -0.0020503000000000, -0.0012335300000000, 0.0019430200000000 ] - [ -0.0020792600000000, -0.0013029600000000, 0.0018322700000000 ] - [ 0.0020618000000000, -0.0012594100000000, -0.0019124400000000 ] - [ 0.0020488800000000, -0.0012418100000000, -0.0019638500000000 ] - [ 0.0019363800000000, -0.0012644400000000, -0.0019007400000000 ] - [ 0.0024810100000000, -0.0015728900000000, -0.0014061800000000 ] - [ 0.0021578700000000, -0.0011502600000000, -0.0019149600000000 ] - [ 0.0020495700000000, -0.0012322500000000, -0.0019595200000000 ] - [ 0.0019619800000000, -0.0011811900000000, -0.0018981200000000 ] - [ 0.0010276200000000, -0.0004634600000000, -0.0014101600000000 ] - [ -0.0028397500000000, 0.0006655800000000, -0.0010991600000000 ] - [ -0.0020817900000000, 0.0012118400000000, -0.0019648900000000 ] - [ -0.0020267900000000, 0.0012472400000000, -0.0019665500000000 ] - [ -0.0013809000000000, 0.0014117300000000, -0.0010957100000000 ] - [ -0.0021568200000000, 0.0012557200000000, -0.0019888000000000 ] - [ -0.0020861800000000, 0.0012581700000000, -0.0019953100000000 ] - [ -0.0020487200000000, 0.0012251100000000, -0.0019975100000000 ] - [ -0.0021129500000000, 0.0012019400000000, -0.0019862300000000 ] - [ 0.0020794700000000, 0.0011830900000000, 0.0021504600000000 ] - [ 0.0020569600000000, 0.0011913400000000, 0.0020456600000000 ] - [ 0.0020581100000000, 0.0012289400000000, 0.0020042000000000 ] - [ 0.0020998200000000, 0.0012457000000000, 0.0020824200000000 ] - [ 0.0019491100000000, 0.0012427200000000, 0.0021703600000000 ] - [ 0.0020585900000000, 0.0012364200000000, 0.0020078100000000 ] - [ 0.0020531700000000, 0.0012366700000000, 0.0019961300000000 ] - [ 0.0020106600000000, 0.0012687100000000, 0.0020741700000000 ] - [ -0.0018301600000000, 0.0029490100000000, 0.0016637300000000 ] - [ -0.0000920100000000, 0.0021506900000000, 0.0009699500000000 ] - [ 0.0003087300000000, 0.0022436700000000, 0.0010418200000000 ] - [ 0.0017793500000000, 0.0032386900000000, 0.0019072100000000 ] - [ -0.0001606600000000, 0.0020529600000000, 0.0010096400000000 ] - [ 0.0000390400000000, 0.0021714600000000, 0.0009559800000000 ] - [ 0.0002577100000000, 0.0021778600000000, 0.0010084100000000 ] - [ -0.0002377000000000, 0.0013862300000000, 0.0022057400000000 ] - [ 0.0011586800000000, -0.0028089000000000, -0.0038404600000000 ] - [ 0.0001235100000000, -0.0022794100000000, -0.0013242200000000 ] - [ -0.0000285200000000, -0.0021799300000000, -0.0010714800000000 ] - [ -0.0011572800000000, -0.0024623800000000, -0.0025672200000000 ] - [ -0.0012397700000000, -0.0023602400000000, -0.0037544400000000 ] - [ -0.0000482800000000, -0.0021978000000000, -0.0013135400000000 ] - [ 0.0000805400000000, -0.0021713200000000, -0.0010893500000000 ] - [ 0.0010578300000000, -0.0025060000000000, -0.0023343800000000 ] - [ -0.0002165400000000, 0.0021427000000000, -0.0002232700000000 ] - [ 0.0000583700000000, 0.0019997200000000, -0.0006469400000000 ] - [ 0.0000003500000000, 0.0021628000000000, -0.0008621500000000 ] - [ 0.0000669700000000, 0.0021010100000000, -0.0005032800000000 ] - [ -0.0000987100000000, 0.0023586600000000, -0.0004347700000000 ] - [ -0.0000598000000000, 0.0022199900000000, -0.0007557300000000 ] - [ -0.0000199500000000, 0.0021289000000000, -0.0008753100000000 ] - [ 0.0000034900000000, 0.0021790400000000, -0.0006897600000000 ] - [ 0.0017194300000000, -0.0033069100000000, 0.0019212900000000 ] - [ 0.0001083000000000, -0.0021594100000000, 0.0009878700000000 ] - [ -0.0001559300000000, -0.0021254200000000, 0.0010627500000000 ] - [ -0.0019258600000000, -0.0025512000000000, 0.0058987400000000 ] - [ 0.0001316300000000, -0.0020894500000000, 0.0010861500000000 ] - [ 0.0000310200000000, -0.0021488900000000, 0.0009688400000000 ] - [ -0.0002320400000000, -0.0022643800000000, 0.0010492400000000 ] - [ -0.0000322100000000, -0.0021610400000000, 0.0010933100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0072059400000000, -0.0049749500000000, -0.0110955000000000 ] - [ 0.0010660800000000, 0.0026757900000000, 0.0017779500000000 ] - [ 0.0013931600000000, 0.0026773000000000, 0.0018801000000000 ] - [ 0.0015213500000000, 0.0029844900000000, 0.0015637000000000 ] - [ 0.0011216000000000, 0.0024904100000000, 0.0018568100000000 ] - [ 0.0013024700000000, 0.0026858900000000, 0.0018776000000000 ] - [ 0.0013986600000000, 0.0026594700000000, 0.0019001400000000 ] - [ 0.0017253000000000, 0.0023196900000000, 0.0019666000000000 ] - [ 0.0012447300000000, -0.0026195900000000, -0.0024137600000000 ] - [ 0.0013432200000000, -0.0026739000000000, -0.0020113800000000 ] - [ 0.0012392400000000, -0.0027239200000000, -0.0021566500000000 ] - [ 0.0015257300000000, -0.0025121500000000, -0.0024383000000000 ] - [ 0.0014627000000000, -0.0027468400000000, -0.0023846200000000 ] - [ 0.0013521100000000, -0.0026796900000000, -0.0019791300000000 ] - [ 0.0015078300000000, -0.0026708900000000, -0.0019962200000000 ] - [ -0.0039564700000000, 0.0045981500000000, -0.0068059800000000 ] - [ -0.0011421900000000, 0.0025944700000000, -0.0011919300000000 ] - [ -0.0013251000000000, 0.0026725300000000, -0.0018740700000000 ] - [ -0.0013422400000000, 0.0027116400000000, -0.0018100400000000 ] - [ -0.0016591000000000, 0.0025464800000000, -0.0015472600000000 ] - [ -0.0013486000000000, 0.0026745100000000, -0.0017954700000000 ] - [ -0.0013433200000000, 0.0026539100000000, -0.0018730000000000 ] - [ -0.0013554300000000, 0.0026600600000000, -0.0018365900000000 ] - [ -0.0013441100000000, 0.0026317600000000, -0.0017254600000000 ] - [ -0.0012254000000000, -0.0027385500000000, 0.0025510300000000 ] - [ -0.0011359600000000, -0.0027781700000000, 0.0021875700000000 ] - [ -0.0013474200000000, -0.0026819400000000, 0.0019932400000000 ] - [ -0.0015095700000000, -0.0025768800000000, 0.0022595200000000 ] - [ -0.0013655000000000, -0.0024283500000000, 0.0021260400000000 ] - [ -0.0013199700000000, -0.0026303600000000, 0.0019952700000000 ] - [ -0.0013787700000000, -0.0026904500000000, 0.0019718000000000 ] - [ -0.0013672400000000, -0.0026713000000000, 0.0020402200000000 ] - [ -0.0022822500000000, -0.0031877300000000, -0.0034211700000000 ] - [ -0.0025967200000000, -0.0035902200000000, -0.0038576300000000 ] - [ -0.0021901100000000, -0.0038426000000000, -0.0041126800000000 ] - [ -0.0019794000000000, -0.0037017800000000, -0.0039431900000000 ] - [ -0.0024619300000000, -0.0038343000000000, -0.0038189700000000 ] - [ -0.0022305900000000, -0.0038305900000000, -0.0040307800000000 ] - [ -0.0021537500000000, -0.0038559300000000, -0.0041039400000000 ] - [ -0.0021117200000000, -0.0037995700000000, -0.0038779800000000 ] - [ -0.0074397000000000, -0.0066108600000000, -0.0161553400000000 ] - [ 0.0024253000000000, 0.0039563500000000, -0.0042378700000000 ] - [ 0.0021737700000000, 0.0039137600000000, -0.0041667700000000 ] - [ 0.0021268800000000, 0.0039575700000000, -0.0043978900000000 ] - [ 0.0023805100000000, 0.0036568400000000, -0.0041789400000000 ] - [ 0.0022581300000000, 0.0038786400000000, -0.0041484100000000 ] - [ 0.0021786500000000, 0.0038801900000000, -0.0041522700000000 ] - [ 0.0018282800000000, 0.0034257600000000, -0.0041270900000000 ] - [ 0.0020815700000000, -0.0041529300000000, 0.0045336400000000 ] - [ 0.0022233700000000, -0.0039158800000000, 0.0042484500000000 ] - [ 0.0022408200000000, -0.0038941100000000, 0.0042263500000000 ] - [ 0.0023179600000000, -0.0039907000000000, 0.0045888800000000 ] - [ 0.0021135900000000, -0.0039014100000000, 0.0042414800000000 ] - [ 0.0021706700000000, -0.0038654800000000, 0.0041780600000000 ] - [ 0.0022339400000000, -0.0039076700000000, 0.0042130000000000 ] - [ 0.0021654100000000, -0.0041477600000000, 0.0044732300000000 ] - [ -0.0021996500000000, 0.0037417300000000, 0.0038036900000000 ] - [ -0.0021698900000000, 0.0038450800000000, 0.0040824900000000 ] - [ -0.0023598300000000, 0.0038832000000000, 0.0040776100000000 ] - [ 0.0040794900000000, 0.0128783800000000, -0.0004560900000000 ] - [ -0.0021099600000000, 0.0039166200000000, 0.0037871700000000 ] - [ -0.0021800400000000, 0.0038539500000000, 0.0040731000000000 ] - [ -0.0021323700000000, 0.0036799700000000, 0.0039358500000000 ] - [ -0.0024102700000000, 0.0039662200000000, 0.0037431700000000 ] - [ -0.0005174500000000, -0.0011312600000000, 0.0392691900000000 ] - [ -0.0021205400000000, -0.0012691800000000, 0.0022419700000000 ] - [ -0.0020575400000000, -0.0012351000000000, 0.0020211300000000 ] - [ -0.0020297300000000, -0.0012360900000000, 0.0022365300000000 ] - [ -0.0020508200000000, -0.0012157200000000, 0.0021320900000000 ] - [ -0.0020576600000000, -0.0013235600000000, 0.0021184300000000 ] - [ -0.0020606100000000, -0.0012378600000000, 0.0020086500000000 ] - [ -0.0020228500000000, -0.0011680300000000, 0.0021207800000000 ] - [ 0.0020359900000000, -0.0012045800000000, -0.0020384500000000 ] - [ 0.0020489700000000, -0.0012281700000000, -0.0019916400000000 ] - [ 0.0021664000000000, -0.0012077400000000, -0.0020530500000000 ] - [ 0.0016182000000000, -0.0008985400000000, -0.0025411100000000 ] - [ 0.0019369200000000, -0.0013229800000000, -0.0020403300000000 ] - [ 0.0020563100000000, -0.0012369900000000, -0.0019887600000000 ] - [ 0.0021415800000000, -0.0012878700000000, -0.0020509800000000 ] - [ 0.0030742500000000, -0.0020041900000000, -0.0025463800000000 ] - [ -0.0012602600000000, 0.0018117800000000, -0.0028701200000000 ] - [ -0.0020178600000000, 0.0012605200000000, -0.0019921700000000 ] - [ -0.0020669100000000, 0.0012259300000000, -0.0019944800000000 ] - [ -0.0027244200000000, 0.0010607300000000, -0.0028668600000000 ] - [ -0.0019419800000000, 0.0012161700000000, -0.0019700100000000 ] - [ -0.0020181600000000, 0.0012151700000000, -0.0019543600000000 ] - [ -0.0020531400000000, 0.0012455700000000, -0.0019569700000000 ] - [ -0.0019932100000000, 0.0012720200000000, -0.0019661300000000 ] - [ 0.0020149800000000, 0.0012839900000000, 0.0018038200000000 ] - [ 0.0020531600000000, 0.0012743600000000, 0.0019021000000000 ] - [ 0.0020407300000000, 0.0012376900000000, 0.0019516400000000 ] - [ 0.0020039700000000, 0.0012233100000000, 0.0018575700000000 ] - [ 0.0021559600000000, 0.0012296500000000, 0.0017843300000000 ] - [ 0.0020400600000000, 0.0012387000000000, 0.0019421800000000 ] - [ 0.0020435200000000, 0.0012307200000000, 0.0019610800000000 ] - [ 0.0020962500000000, 0.0012075100000000, 0.0018741800000000 ] - [ 0.0018768500000000, 0.0013627200000000, 0.0002597900000000 ] - [ 0.0001514000000000, 0.0021554400000000, 0.0009485500000000 ] - [ -0.0002489500000000, 0.0020617700000000, 0.0008792200000000 ] - [ -0.0017135100000000, 0.0010588500000000, 0.0000159200000000 ] - [ 0.0002215400000000, 0.0022545600000000, 0.0009077400000000 ] - [ 0.0000231000000000, 0.0021283700000000, 0.0009641800000000 ] - [ -0.0001965000000000, 0.0021245600000000, 0.0009114600000000 ] - [ 0.0002931500000000, 0.0029152900000000, -0.0002866600000000 ] - [ -0.0011008700000000, -0.0014897500000000, 0.0019015300000000 ] - [ -0.0000664900000000, -0.0020250500000000, -0.0006037000000000 ] - [ 0.0000896000000000, -0.0021200900000000, -0.0008566800000000 ] - [ 0.0012202500000000, -0.0018412400000000, 0.0006414000000000 ] - [ 0.0012953400000000, -0.0019223500000000, 0.0018415800000000 ] - [ 0.0001119600000000, -0.0021042700000000, -0.0006069500000000 ] - [ -0.0000195000000000, -0.0021323200000000, -0.0008332200000000 ] - [ -0.0009983000000000, -0.0017968500000000, 0.0004124800000000 ] - [ 0.0001566100000000, 0.0021579000000000, -0.0017054000000000 ] - [ -0.0001197600000000, 0.0023005400000000, -0.0012778200000000 ] - [ -0.0000617000000000, 0.0021399800000000, -0.0010628100000000 ] - [ -0.0001277200000000, 0.0022011000000000, -0.0014234500000000 ] - [ 0.0000381100000000, 0.0019450900000000, -0.0014871400000000 ] - [ -0.0000040200000000, 0.0020814100000000, -0.0011695700000000 ] - [ -0.0000397000000000, 0.0021726800000000, -0.0010517600000000 ] - [ -0.0000613300000000, 0.0021233800000000, -0.0012348700000000 ] - [ -0.0017903600000000, -0.0009938100000000, -0.0000040200000000 ] - [ -0.0001696800000000, -0.0021425100000000, 0.0009343700000000 ] - [ 0.0000982200000000, -0.0021776300000000, 0.0008629900000000 ] - [ 0.0018128900000000, -0.0017588700000000, -0.0037989200000000 ] - [ -0.0001933400000000, -0.0022113000000000, 0.0008383500000000 ] - [ -0.0000906000000000, -0.0021563200000000, 0.0009524500000000 ] - [ 0.0001735600000000, -0.0020412000000000, 0.0008703200000000 ] - [ -0.0000282100000000, -0.0021394000000000, 0.0008253200000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0149824800000000, -0.0077537900000000, -0.0056441200000000 ] - [ 0.0130727600000000, 0.0102437700000000, 0.0074598900000000 ] - [ -0.0009252800000000, 0.0025284400000000, 0.0016581300000000 ] - [ -0.0008255800000000, 0.0027634200000000, 0.0024676500000000 ] - [ 0.0019724100000000, 0.0024643800000000, 0.0019883000000000 ] - [ 0.0019086500000000, 0.0027851400000000, 0.0016629900000000 ] - [ 0.0007128300000000, 0.0027710900000000, 0.0020353500000000 ] - [ 0.0007134800000000, 0.0026179500000000, 0.0019623300000000 ] - [ 0.0059810200000000, -0.0043415200000000, 0.0008156200000000 ] - [ 0.0005869800000000, -0.0018923400000000, -0.0033635400000000 ] - [ 0.0004903400000000, -0.0026874800000000, -0.0020726800000000 ] - [ 0.0006741500000000, -0.0034248800000000, -0.0011605500000000 ] - [ 0.0028945100000000, -0.0028832000000000, -0.0017139300000000 ] - [ 0.0009105700000000, -0.0035601000000000, -0.0022805800000000 ] - [ 0.0006822000000000, -0.0026384600000000, -0.0020412300000000 ] - [ 0.0009228200000000, -0.0017804600000000, -0.0017860300000000 ] - [ -0.0006268000000000, 0.0025471100000000, -0.0020525600000000 ] - [ -0.0013357700000000, 0.0026049000000000, -0.0019125700000000 ] - [ -0.0021151900000000, 0.0026516500000000, -0.0017935000000000 ] - [ -0.0012013600000000, 0.0027046900000000, -0.0017953500000000 ] - [ 0.0008109900000000, 0.0026066000000000, -0.0020688500000000 ] - [ -0.0022294200000000, 0.0032608000000000, -0.0008081500000000 ] - [ -0.0021080300000000, 0.0026592500000000, -0.0018088300000000 ] - [ -0.0021260900000000, 0.0021786700000000, -0.0027967900000000 ] - [ -0.0007029100000000, -0.0023932500000000, 0.0020369600000000 ] - [ -0.0009434800000000, -0.0029012100000000, 0.0024115400000000 ] - [ -0.0020305200000000, -0.0028101100000000, 0.0019742100000000 ] - [ -0.0020312900000000, -0.0024990000000000, 0.0017755700000000 ] - [ -0.0011778400000000, -0.0033909600000000, 0.0012882100000000 ] - [ -0.0005915300000000, -0.0019953800000000, 0.0028553600000000 ] - [ -0.0018316900000000, -0.0024871700000000, 0.0021079000000000 ] - [ -0.0018926700000000, -0.0027967100000000, 0.0017072600000000 ] - [ 0.0124522300000000, 0.0028742600000000, 0.0023555500000000 ] - [ 0.0087019700000000, -0.0107019800000000, -0.0105028200000000 ] - [ -0.0044123700000000, -0.0035063700000000, -0.0037859200000000 ] - [ -0.0043619000000000, -0.0042406700000000, -0.0045240300000000 ] - [ -0.0014436000000000, -0.0039026700000000, -0.0042990300000000 ] - [ -0.0018010100000000, -0.0043531400000000, -0.0040649400000000 ] - [ -0.0028762400000000, -0.0039816600000000, -0.0042180200000000 ] - [ -0.0028485000000000, -0.0037668900000000, -0.0040536500000000 ] - [ 0.0024489700000000, 0.0038880800000000, -0.0038699200000000 ] - [ 0.0027697100000000, 0.0037928000000000, -0.0042260300000000 ] - [ 0.0017573800000000, 0.0039013500000000, -0.0042225100000000 ] - [ 0.0016710900000000, 0.0039220300000000, -0.0040144800000000 ] - [ 0.0027654100000000, 0.0030767000000000, -0.0032376900000000 ] - [ 0.0027865000000000, 0.0042722300000000, -0.0043768800000000 ] - [ 0.0015436100000000, 0.0041095100000000, -0.0043247700000000 ] - [ 0.0016196100000000, 0.0036733200000000, -0.0039917000000000 ] - [ 0.0045300000000000, 0.0009836300000000, -0.0008516500000000 ] - [ 0.0010327700000000, -0.0052285900000000, 0.0055366600000000 ] - [ 0.0013262600000000, -0.0039451700000000, 0.0042060700000000 ] - [ 0.0017458000000000, -0.0030081700000000, 0.0030516400000000 ] - [ 0.0043263400000000, -0.0039121300000000, 0.0040291400000000 ] - [ 0.0014043400000000, -0.0028686900000000, 0.0045404600000000 ] - [ 0.0013846300000000, -0.0038588100000000, 0.0042003700000000 ] - [ 0.0014409200000000, -0.0045645400000000, 0.0039887300000000 ] - [ -0.0002449700000000, 0.0040772000000000, 0.0039001800000000 ] - [ -0.0029097200000000, 0.0039363900000000, 0.0031381000000000 ] - [ -0.0029898500000000, 0.0037975000000000, 0.0041132700000000 ] - [ -0.0028627500000000, 0.0036707500000000, 0.0053495800000000 ] - [ -0.0014269900000000, 0.0038790300000000, 0.0041542300000000 ] - [ -0.0021666600000000, 0.0039550500000000, 0.0042260600000000 ] - [ -0.0028078400000000, 0.0038558400000000, 0.0041214800000000 ] - [ -0.0022795100000000, 0.0037418100000000, 0.0040383300000000 ] - [ -0.0004429700000000, -0.0024254800000000, 0.0001129400000000 ] - [ -0.0041851500000000, 0.0001078100000000, 0.0037244100000000 ] - [ -0.0017470200000000, -0.0011064300000000, 0.0022544000000000 ] - [ -0.0017420700000000, -0.0013289200000000, 0.0018494700000000 ] - [ -0.0023121900000000, -0.0011560200000000, 0.0017852200000000 ] - [ -0.0026463800000000, -0.0004395300000000, 0.0017055900000000 ] - [ -0.0017557800000000, -0.0014917100000000, 0.0022004300000000 ] - [ -0.0018011800000000, -0.0012576300000000, 0.0019812500000000 ] - [ 0.0018326100000000, -0.0012600400000000, -0.0021587000000000 ] - [ 0.0023785600000000, -0.0012874900000000, -0.0018850600000000 ] - [ 0.0022717500000000, -0.0012058700000000, -0.0019418600000000 ] - [ 0.0017826000000000, -0.0011735500000000, -0.0018730200000000 ] - [ 0.0016455900000000, -0.0012689300000000, -0.0020410900000000 ] - [ 0.0021227300000000, -0.0012353100000000, -0.0019984600000000 ] - [ 0.0022415900000000, -0.0012149600000000, -0.0019613300000000 ] - [ 0.0021858300000000, -0.0011830700000000, -0.0019418400000000 ] - [ -0.0036769200000000, -0.0006466100000000, -0.0007104400000000 ] - [ -0.0004618400000000, 0.0029381200000000, -0.0030024400000000 ] - [ -0.0016674600000000, 0.0013389500000000, -0.0020257500000000 ] - [ -0.0016802100000000, 0.0011336700000000, -0.0018929000000000 ] - [ -0.0035336800000000, 0.0030914800000000, -0.0030998500000000 ] - [ -0.0008572900000000, -0.0004078300000000, -0.0007793100000000 ] - [ -0.0017007900000000, 0.0011712700000000, -0.0019130500000000 ] - [ -0.0016874200000000, 0.0014166700000000, -0.0020670800000000 ] - [ 0.0004904800000000, 0.0000468200000000, 0.0038409200000000 ] - [ 0.0035337200000000, 0.0021959600000000, 0.0002132800000000 ] - [ 0.0024045100000000, 0.0012790600000000, 0.0018352800000000 ] - [ 0.0023935500000000, 0.0011344500000000, 0.0020972400000000 ] - [ 0.0017321700000000, 0.0011671400000000, 0.0019766900000000 ] - [ 0.0018941400000000, 0.0012016800000000, 0.0018104500000000 ] - [ 0.0022667900000000, 0.0012264800000000, 0.0019140400000000 ] - [ 0.0022905600000000, 0.0014039100000000, 0.0021742900000000 ] - [ -0.0697087200000000, 0.0015851800000000, 0.0040788200000000 ] - [ 0.0103742700000000, 0.0018856400000000, 0.0009914500000000 ] - [ 0.0026762700000000, 0.0020174500000000, 0.0009644300000000 ] - [ 0.0102338300000000, 0.0024393300000000, 0.0013756500000000 ] - [ -0.0012089300000000, 0.0024196600000000, 0.0008989800000000 ] - [ 0.0001219700000000, 0.0020869100000000, 0.0010794800000000 ] - [ 0.0012895700000000, 0.0020362100000000, 0.0010110200000000 ] - [ 0.0001245000000000, 0.0020957700000000, 0.0010705600000000 ] - [ -0.0006122600000000, 0.0029369200000000, -0.0081657100000000 ] - [ -0.0006198500000000, -0.0074276700000000, 0.0057847500000000 ] - [ 0.0014410100000000, -0.0020788800000000, -0.0005033400000000 ] - [ 0.0014437100000000, -0.0018819300000000, -0.0013179700000000 ] - [ -0.0009913000000000, -0.0026460700000000, -0.0011231000000000 ] - [ -0.0009899400000000, -0.0016787400000000, -0.0007760600000000 ] - [ 0.0010286600000000, -0.0020035400000000, -0.0005896200000000 ] - [ 0.0010266400000000, -0.0021832300000000, -0.0013720800000000 ] - [ -0.0014485200000000, 0.0017272100000000, -0.0005585500000000 ] - [ -0.0012924500000000, 0.0029839300000000, -0.0018021100000000 ] - [ 0.0014063000000000, 0.0027270700000000, -0.0014775200000000 ] - [ 0.0013180700000000, 0.0017321500000000, -0.0005059900000000 ] - [ -0.0014714100000000, 0.0064115200000000, 0.0033664500000000 ] - [ -0.0012743200000000, -0.0022607600000000, -0.0054851500000000 ] - [ 0.0014076300000000, 0.0019068300000000, -0.0013218200000000 ] - [ 0.0013218800000000, 0.0026763200000000, -0.0005380100000000 ] - [ -0.0015642600000000, -0.0020252400000000, 0.0012873900000000 ] - [ 0.0003213000000000, -0.0016764000000000, 0.0011992900000000 ] - [ 0.0010530500000000, -0.0022398000000000, 0.0008913000000000 ] - [ 0.0001986100000000, -0.0026450300000000, 0.0002264700000000 ] - [ -0.0012885800000000, -0.0018507400000000, 0.0008481700000000 ] - [ -0.0001831700000000, -0.0025838900000000, 0.0004794200000000 ] - [ 0.0010221600000000, -0.0022264400000000, 0.0009343000000000 ] - [ 0.0003790300000000, -0.0017436600000000, 0.0013715300000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0127941700000000, 0.0134517500000000, 0.0099444100000000 ] - [ -0.0099521100000000, -0.0046483800000000, -0.0032958300000000 ] - [ 0.0036239200000000, 0.0027637500000000, 0.0022003700000000 ] - [ 0.0035367000000000, 0.0025306400000000, 0.0013965200000000 ] - [ 0.0007388500000000, 0.0028186800000000, 0.0018764500000000 ] - [ 0.0008021500000000, 0.0025105000000000, 0.0022009400000000 ] - [ 0.0019961000000000, 0.0025229100000000, 0.0018271600000000 ] - [ 0.0019903400000000, 0.0026754500000000, 0.0019001800000000 ] - [ -0.0033230700000000, -0.0008464000000000, -0.0047763100000000 ] - [ 0.0021243900000000, -0.0034032500000000, -0.0005028700000000 ] - [ 0.0022157800000000, -0.0026040200000000, -0.0017925400000000 ] - [ 0.0020329200000000, -0.0018677500000000, -0.0027001900000000 ] - [ -0.0001781700000000, -0.0024225800000000, -0.0021504700000000 ] - [ 0.0017972300000000, -0.0017324000000000, -0.0015849700000000 ] - [ 0.0020267000000000, -0.0026542800000000, -0.0018246900000000 ] - [ 0.0017798500000000, -0.0035028000000000, -0.0020775300000000 ] - [ -0.0020790700000000, 0.0027547400000000, -0.0018195500000000 ] - [ -0.0013699400000000, 0.0026912400000000, -0.0019493800000000 ] - [ -0.0005972000000000, 0.0026429800000000, -0.0020693600000000 ] - [ -0.0015139700000000, 0.0025918000000000, -0.0020717600000000 ] - [ -0.0035143700000000, 0.0026948600000000, -0.0017842200000000 ] - [ -0.0004818300000000, 0.0020363300000000, -0.0030511500000000 ] - [ -0.0006053600000000, 0.0026340600000000, -0.0020512300000000 ] - [ -0.0005845200000000, 0.0031132800000000, -0.0010718200000000 ] - [ -0.0020105000000000, -0.0028984400000000, 0.0018120100000000 ] - [ -0.0017666100000000, -0.0023977400000000, 0.0014500400000000 ] - [ -0.0006811500000000, -0.0024836600000000, 0.0018920200000000 ] - [ -0.0006787000000000, -0.0027950200000000, 0.0020904400000000 ] - [ -0.0015304500000000, -0.0019015800000000, 0.0025781000000000 ] - [ -0.0021159300000000, -0.0032955900000000, 0.0010093400000000 ] - [ -0.0008820100000000, -0.0028062800000000, 0.0017568800000000 ] - [ -0.0008185000000000, -0.0024967400000000, 0.0021542200000000 ] - [ -0.0173170500000000, -0.0110001100000000, -0.0109865300000000 ] - [ -0.0127099500000000, 0.0026433200000000, 0.0019277400000000 ] - [ 0.0000162300000000, -0.0042395100000000, -0.0044779000000000 ] - [ -0.0000194700000000, -0.0035074500000000, -0.0037404500000000 ] - [ -0.0029383500000000, -0.0038356600000000, -0.0039678000000000 ] - [ -0.0025797300000000, -0.0033927100000000, -0.0042004200000000 ] - [ -0.0015056800000000, -0.0037701500000000, -0.0040500400000000 ] - [ -0.0015383100000000, -0.0039841000000000, -0.0042122000000000 ] - [ 0.0019343900000000, 0.0038611500000000, -0.0043958700000000 ] - [ 0.0016139700000000, 0.0039620000000000, -0.0040394900000000 ] - [ 0.0026240600000000, 0.0038518200000000, -0.0040417400000000 ] - [ 0.0027090100000000, 0.0038299400000000, -0.0042513100000000 ] - [ 0.0016157400000000, 0.0046765400000000, -0.0050228000000000 ] - [ 0.0015899900000000, 0.0034816300000000, -0.0038939200000000 ] - [ 0.0028351000000000, 0.0036400900000000, -0.0039408300000000 ] - [ 0.0027614000000000, 0.0040765200000000, -0.0042737200000000 ] - [ -0.0002535700000000, -0.0088034100000000, 0.0091869700000000 ] - [ 0.0033588500000000, -0.0025293600000000, 0.0027318000000000 ] - [ 0.0030527900000000, -0.0038079000000000, 0.0040630600000000 ] - [ 0.0026389300000000, -0.0047465800000000, 0.0052181700000000 ] - [ 0.0000605700000000, -0.0038284300000000, 0.0042384000000000 ] - [ 0.0029763300000000, -0.0048790100000000, 0.0037251000000000 ] - [ 0.0029925800000000, -0.0038946300000000, 0.0040661700000000 ] - [ 0.0029394100000000, -0.0031900800000000, 0.0042751700000000 ] - [ -0.0041328500000000, 0.0036857100000000, 0.0043594200000000 ] - [ -0.0014702100000000, 0.0038129800000000, 0.0051262100000000 ] - [ -0.0013931500000000, 0.0039528800000000, 0.0041505800000000 ] - [ -0.0015281400000000, 0.0040807500000000, 0.0029275500000000 ] - [ -0.0029509800000000, 0.0038706100000000, 0.0041115700000000 ] - [ -0.0022149400000000, 0.0037991400000000, 0.0040387400000000 ] - [ -0.0015751400000000, 0.0038959500000000, 0.0041466600000000 ] - [ -0.0021017000000000, 0.0040109800000000, 0.0042292500000000 ] - [ -0.0036654400000000, -0.0000568500000000, 0.0038208400000000 ] - [ 0.0000800000000000, -0.0025742700000000, 0.0002334100000000 ] - [ -0.0023534500000000, -0.0013660300000000, 0.0017003000000000 ] - [ -0.0023558600000000, -0.0011424100000000, 0.0020941600000000 ] - [ -0.0017851400000000, -0.0013130300000000, 0.0021691600000000 ] - [ -0.0014591000000000, -0.0020267100000000, 0.0022393100000000 ] - [ -0.0023506700000000, -0.0009772000000000, 0.0017477900000000 ] - [ -0.0022997500000000, -0.0012100400000000, 0.0019671800000000 ] - [ 0.0022669600000000, -0.0012049400000000, -0.0017884300000000 ] - [ 0.0017196300000000, -0.0011823000000000, -0.0020651900000000 ] - [ 0.0018304000000000, -0.0012638100000000, -0.0020061700000000 ] - [ 0.0023207300000000, -0.0012950800000000, -0.0020705000000000 ] - [ 0.0024470100000000, -0.0012027900000000, -0.0019063300000000 ] - [ 0.0019803200000000, -0.0012300400000000, -0.0019449500000000 ] - [ 0.0018611000000000, -0.0012523000000000, -0.0019827700000000 ] - [ 0.0019118600000000, -0.0012831100000000, -0.0020073500000000 ] - [ -0.0004040900000000, 0.0031264900000000, -0.0032472900000000 ] - [ -0.0036310900000000, -0.0004627200000000, -0.0009485000000000 ] - [ -0.0024245200000000, 0.0011319400000000, -0.0019270000000000 ] - [ -0.0024145300000000, 0.0013364800000000, -0.0020547000000000 ] - [ -0.0005464100000000, -0.0006146800000000, -0.0008424600000000 ] - [ -0.0032384400000000, 0.0028723300000000, -0.0031594400000000 ] - [ -0.0023997300000000, 0.0012974600000000, -0.0020347700000000 ] - [ -0.0024157100000000, 0.0010562900000000, -0.0018780500000000 ] - [ 0.0036208400000000, 0.0024185300000000, 0.0001044200000000 ] - [ 0.0005805500000000, 0.0002729900000000, 0.0037258500000000 ] - [ 0.0016949200000000, 0.0011864700000000, 0.0021147200000000 ] - [ 0.0017107700000000, 0.0013318200000000, 0.0018437300000000 ] - [ 0.0023687500000000, 0.0012998800000000, 0.0019739400000000 ] - [ 0.0022041900000000, 0.0012696500000000, 0.0021362100000000 ] - [ 0.0018308400000000, 0.0012391000000000, 0.0020371700000000 ] - [ 0.0018154100000000, 0.0010675000000000, 0.0017709100000000 ] - [ 0.0700541700000000, 0.0026761300000000, -0.0022382700000000 ] - [ -0.0101678400000000, 0.0024211800000000, 0.0009578400000000 ] - [ -0.0026177300000000, 0.0022842200000000, 0.0009769100000000 ] - [ -0.0103086600000000, 0.0018580500000000, 0.0005687900000000 ] - [ 0.0012498900000000, 0.0018808400000000, 0.0010431500000000 ] - [ -0.0000717100000000, 0.0022104600000000, 0.0008621100000000 ] - [ -0.0012343300000000, 0.0022605300000000, 0.0009327900000000 ] - [ -0.0000693200000000, 0.0022041300000000, 0.0008717900000000 ] - [ 0.0006691400000000, -0.0072530100000000, 0.0062463400000000 ] - [ 0.0006623800000000, 0.0031011200000000, -0.0076842900000000 ] - [ -0.0013879400000000, -0.0022192800000000, -0.0014360700000000 ] - [ -0.0013860400000000, -0.0024138000000000, -0.0006220300000000 ] - [ 0.0010364200000000, -0.0016544200000000, -0.0008212200000000 ] - [ 0.0010382300000000, -0.0026198700000000, -0.0011605500000000 ] - [ -0.0009734800000000, -0.0022970700000000, -0.0013512900000000 ] - [ -0.0009745000000000, -0.0021184800000000, -0.0005710100000000 ] - [ 0.0014236800000000, 0.0025581300000000, -0.0013711100000000 ] - [ 0.0012164500000000, 0.0013054500000000, -0.0001333200000000 ] - [ -0.0014502300000000, 0.0015757200000000, -0.0004648400000000 ] - [ -0.0013673800000000, 0.0025718100000000, -0.0014407900000000 ] - [ 0.0014008800000000, -0.0021095800000000, -0.0053053100000000 ] - [ 0.0012326600000000, 0.0065345700000000, 0.0035183600000000 ] - [ -0.0014492000000000, 0.0023876800000000, -0.0006254400000000 ] - [ -0.0013649900000000, 0.0016226500000000, -0.0014063400000000 ] - [ 0.0015072900000000, -0.0022706900000000, 0.0006628200000000 ] - [ -0.0003716900000000, -0.0026231300000000, 0.0007436500000000 ] - [ -0.0010974700000000, -0.0020595700000000, 0.0010517100000000 ] - [ -0.0002452100000000, -0.0016594000000000, 0.0017124300000000 ] - [ 0.0012312700000000, -0.0024515400000000, 0.0010893400000000 ] - [ 0.0001317800000000, -0.0017219600000000, 0.0014608600000000 ] - [ -0.0010687700000000, -0.0020751800000000, 0.0010051900000000 ] - [ -0.0004255600000000, -0.0025532600000000, 0.0005698200000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0081438800000000, 0.0136189900000000, 0.0081776400000000 ] - [ 0.0085025500000000, 0.0111974400000000, 0.0059929000000000 ] - [ 0.0014818300000000, 0.0029708500000000, 0.0020239000000000 ] - [ 0.0013788000000000, 0.0030177900000000, 0.0020716800000000 ] - [ 0.0009659500000000, 0.0013351300000000, 0.0021735300000000 ] - [ 0.0016162600000000, 0.0012616800000000, 0.0018340700000000 ] - [ 0.0013224400000000, 0.0025504800000000, 0.0020168500000000 ] - [ 0.0015029700000000, 0.0024929900000000, 0.0019423200000000 ] - [ 0.0012805400000000, 0.0131899800000000, -0.0115686800000000 ] - [ 0.0019365700000000, -0.0018404600000000, -0.0017473100000000 ] - [ 0.0014393300000000, -0.0026081500000000, -0.0019593300000000 ] - [ 0.0012198300000000, -0.0015884000000000, -0.0018903900000000 ] - [ 0.0013317500000000, -0.0038334800000000, -0.0022657600000000 ] - [ 0.0012890500000000, -0.0030814300000000, -0.0018457900000000 ] - [ 0.0013954700000000, -0.0027166400000000, -0.0018929000000000 ] - [ 0.0014918100000000, -0.0033843400000000, -0.0019633700000000 ] - [ -0.0016020200000000, 0.0017889900000000, -0.0007228100000000 ] - [ -0.0021106600000000, 0.0022780200000000, -0.0014420800000000 ] - [ -0.0012478200000000, 0.0026494700000000, -0.0018982000000000 ] - [ -0.0004755800000000, 0.0022167800000000, -0.0013798700000000 ] - [ -0.0012048000000000, 0.0026249500000000, -0.0027752800000000 ] - [ -0.0002608300000000, 0.0021181400000000, -0.0028668900000000 ] - [ -0.0012989600000000, 0.0026751500000000, -0.0019820900000000 ] - [ -0.0021060100000000, 0.0024225200000000, -0.0024946100000000 ] - [ -0.0004526000000000, -0.0024860700000000, 0.0032337200000000 ] - [ -0.0019090000000000, -0.0024984500000000, 0.0028335600000000 ] - [ -0.0014391600000000, -0.0026207100000000, 0.0019216900000000 ] - [ -0.0011395900000000, -0.0025987200000000, 0.0019769300000000 ] - [ -0.0015688500000000, -0.0032957100000000, 0.0013845200000000 ] - [ -0.0014051600000000, -0.0032515000000000, 0.0014234000000000 ] - [ -0.0012108500000000, -0.0028794100000000, 0.0019034800000000 ] - [ -0.0014583500000000, -0.0028035100000000, 0.0018954000000000 ] - [ 0.0067572400000000, 0.0033515800000000, 0.0012540000000000 ] - [ -0.0095026500000000, 0.0025372400000000, 0.0007919800000000 ] - [ -0.0021476100000000, -0.0035819400000000, -0.0039271100000000 ] - [ -0.0019954700000000, -0.0033978400000000, -0.0037620500000000 ] - [ -0.0015719600000000, -0.0053857000000000, -0.0044763600000000 ] - [ -0.0027204800000000, -0.0053139200000000, -0.0044736800000000 ] - [ -0.0020508600000000, -0.0040241700000000, -0.0041659700000000 ] - [ -0.0022145200000000, -0.0040837200000000, -0.0042195200000000 ] - [ 0.0023378200000000, 0.0036017900000000, -0.0038997700000000 ] - [ 0.0020983200000000, 0.0037053800000000, -0.0040193700000000 ] - [ 0.0021269400000000, 0.0038508200000000, -0.0039712900000000 ] - [ 0.0024208100000000, 0.0037966400000000, -0.0040000700000000 ] - [ 0.0015080300000000, 0.0042640600000000, -0.0039456000000000 ] - [ 0.0027346200000000, 0.0039789800000000, -0.0033494700000000 ] - [ 0.0023296300000000, 0.0039333100000000, -0.0043023700000000 ] - [ 0.0021140900000000, 0.0039717700000000, -0.0042740300000000 ] - [ 0.0058260800000000, 0.0097802100000000, -0.0072812000000000 ] - [ 0.0017623200000000, -0.0029284900000000, 0.0043989500000000 ] - [ 0.0022798100000000, -0.0038332400000000, 0.0040636600000000 ] - [ 0.0027127400000000, -0.0030968400000000, 0.0043854700000000 ] - [ 0.0021383500000000, -0.0048332200000000, 0.0040853700000000 ] - [ 0.0025154400000000, -0.0046838200000000, 0.0042015100000000 ] - [ 0.0022255300000000, -0.0039149600000000, 0.0042749300000000 ] - [ 0.0018297900000000, -0.0046417800000000, 0.0042255800000000 ] - [ -0.0022333500000000, 0.0052820100000000, 0.0045966700000000 ] - [ -0.0019493100000000, 0.0045587800000000, 0.0043583000000000 ] - [ -0.0020874100000000, 0.0040276900000000, 0.0042935500000000 ] - [ -0.0021825000000000, 0.0046517600000000, 0.0042513000000000 ] - [ -0.0022098400000000, 0.0033130900000000, 0.0038443200000000 ] - [ -0.0022210600000000, 0.0034784000000000, 0.0038437200000000 ] - [ -0.0021683100000000, 0.0037651500000000, 0.0040610400000000 ] - [ -0.0023100900000000, 0.0035906000000000, 0.0039593100000000 ] - [ -0.0028072100000000, -0.0006447100000000, 0.0027623600000000 ] - [ -0.0025330100000000, -0.0007382300000000, 0.0030641400000000 ] - [ -0.0020269400000000, -0.0012526900000000, 0.0020671800000000 ] - [ -0.0021253700000000, -0.0012748500000000, 0.0019681500000000 ] - [ -0.0016880400000000, -0.0011897700000000, 0.0018762800000000 ] - [ -0.0030566900000000, -0.0000035100000000, 0.0012086400000000 ] - [ -0.0020316000000000, -0.0012301200000000, 0.0020008600000000 ] - [ -0.0020299100000000, -0.0011949500000000, 0.0019960300000000 ] - [ 0.0021462100000000, -0.0016469000000000, -0.0019654800000000 ] - [ 0.0019964600000000, -0.0014051900000000, -0.0018244000000000 ] - [ 0.0020152400000000, -0.0012821200000000, -0.0019848800000000 ] - [ 0.0020736300000000, -0.0015165500000000, -0.0019205400000000 ] - [ 0.0022366300000000, -0.0008707500000000, -0.0021809700000000 ] - [ 0.0021112400000000, -0.0011229800000000, -0.0020407700000000 ] - [ 0.0020582800000000, -0.0011692600000000, -0.0019495100000000 ] - [ 0.0021559500000000, -0.0010016400000000, -0.0020024800000000 ] - [ -0.0039896800000000, 0.0059789900000000, -0.0021937800000000 ] - [ -0.0007887600000000, 0.0021138200000000, -0.0023277200000000 ] - [ -0.0020996500000000, 0.0012663200000000, -0.0019959000000000 ] - [ -0.0022335900000000, 0.0013119800000000, -0.0020213600000000 ] - [ -0.0002345000000000, 0.0053530600000000, -0.0026339500000000 ] - [ -0.0029691700000000, 0.0021496400000000, -0.0022837700000000 ] - [ -0.0020232300000000, 0.0012427900000000, -0.0020044500000000 ] - [ -0.0018708800000000, 0.0012554000000000, -0.0021002700000000 ] - [ -0.0003925800000000, -0.0011400700000000, 0.0023675300000000 ] - [ 0.0014000100000000, -0.0000729000000000, 0.0031291800000000 ] - [ 0.0020242800000000, 0.0011651500000000, 0.0019836900000000 ] - [ 0.0020820800000000, 0.0009520300000000, 0.0019437800000000 ] - [ 0.0024236800000000, 0.0017480200000000, 0.0019857600000000 ] - [ 0.0021922300000000, 0.0014238100000000, 0.0019126300000000 ] - [ 0.0019932700000000, 0.0012814500000000, 0.0019724900000000 ] - [ 0.0020274600000000, 0.0014877400000000, 0.0020835700000000 ] - [ -0.0004483600000000, -0.0630815200000000, 0.0050422600000000 ] - [ 0.0003095500000000, -0.0017554300000000, -0.0023901400000000 ] - [ -0.0001066400000000, 0.0019181500000000, 0.0008499500000000 ] - [ -0.0002351500000000, -0.0017568700000000, -0.0025990900000000 ] - [ 0.0002955700000000, 0.0059272800000000, 0.0008646200000000 ] - [ -0.0000271500000000, 0.0035109000000000, 0.0010963700000000 ] - [ -0.0000862000000000, 0.0022498000000000, 0.0008823000000000 ] - [ -0.0000379800000000, 0.0035140900000000, 0.0014599000000000 ] - [ 0.0052871000000000, -0.0084278100000000, -0.0008417300000000 ] - [ -0.0050686300000000, -0.0084306000000000, -0.0017417400000000 ] - [ -0.0002392500000000, -0.0024756400000000, -0.0010643200000000 ] - [ -0.0000437600000000, -0.0024750600000000, -0.0010296900000000 ] - [ -0.0004486400000000, -0.0006268100000000, -0.0011539100000000 ] - [ 0.0005240000000000, -0.0006276100000000, -0.0010874600000000 ] - [ 0.0000591400000000, -0.0019130700000000, -0.0009275000000000 ] - [ -0.0001224100000000, -0.0019124600000000, -0.0008222500000000 ] - [ -0.0042835700000000, 0.0045888600000000, -0.0042494700000000 ] - [ 0.0043693200000000, 0.0047416600000000, -0.0032873100000000 ] - [ 0.0002170800000000, 0.0022349400000000, -0.0007823600000000 ] - [ -0.0005530000000000, 0.0022064800000000, -0.0009093800000000 ] - [ 0.0003855600000000, 0.0045906400000000, 0.0023033200000000 ] - [ -0.0008617300000000, 0.0047439700000000, 0.0015616700000000 ] - [ -0.0005998600000000, 0.0022352700000000, -0.0011653700000000 ] - [ 0.0003952100000000, 0.0022086800000000, -0.0011203500000000 ] - [ 0.0000980200000000, -0.0022961500000000, 0.0004758700000000 ] - [ 0.0004476800000000, -0.0022285300000000, 0.0006919300000000 ] - [ -0.0001139600000000, -0.0022502600000000, 0.0008941100000000 ] - [ -0.0005181800000000, -0.0021164900000000, 0.0006969700000000 ] - [ 0.0002747100000000, -0.0016427100000000, 0.0009645200000000 ] - [ -0.0004569600000000, -0.0014172900000000, 0.0013365400000000 ] - [ -0.0001014700000000, -0.0020829400000000, 0.0010496200000000 ] - [ 0.0003809400000000, -0.0017684500000000, 0.0011780200000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0106160600000000, -0.0081970000000000, -0.0041605400000000 ] - [ -0.0056264200000000, -0.0058169100000000, -0.0020139700000000 ] - [ 0.0012292900000000, 0.0023701100000000, 0.0018416700000000 ] - [ 0.0013230300000000, 0.0023258700000000, 0.0017975300000000 ] - [ 0.0017428100000000, 0.0039929800000000, 0.0016948800000000 ] - [ 0.0010862300000000, 0.0040880600000000, 0.0020343200000000 ] - [ 0.0013844900000000, 0.0027925400000000, 0.0018482500000000 ] - [ 0.0012014400000000, 0.0028487400000000, 0.0019247800000000 ] - [ 0.0014239000000000, -0.0189570300000000, 0.0081979300000000 ] - [ 0.0007607000000000, -0.0035047700000000, -0.0021215300000000 ] - [ 0.0012646100000000, -0.0027342500000000, -0.0019090000000000 ] - [ 0.0014919300000000, -0.0037531700000000, -0.0019758800000000 ] - [ 0.0013713700000000, -0.0015118500000000, -0.0016146600000000 ] - [ 0.0014152900000000, -0.0022571700000000, -0.0020235700000000 ] - [ 0.0013120500000000, -0.0026241600000000, -0.0019766600000000 ] - [ 0.0012159700000000, -0.0019559200000000, -0.0019026400000000 ] - [ -0.0011030300000000, 0.0035650200000000, -0.0031544700000000 ] - [ -0.0005928100000000, 0.0030687500000000, -0.0024261700000000 ] - [ -0.0014613200000000, 0.0026941800000000, -0.0019698700000000 ] - [ -0.0022298400000000, 0.0031262700000000, -0.0024877100000000 ] - [ -0.0014992100000000, 0.0027175300000000, -0.0010911700000000 ] - [ -0.0024419500000000, 0.0032240000000000, -0.0009995400000000 ] - [ -0.0014080800000000, 0.0026675000000000, -0.0018838100000000 ] - [ -0.0006022600000000, 0.0029179500000000, -0.0013780000000000 ] - [ -0.0022528100000000, -0.0028562600000000, 0.0006336900000000 ] - [ -0.0007996700000000, -0.0028484000000000, 0.0010306200000000 ] - [ -0.0012675900000000, -0.0027216200000000, 0.0019478900000000 ] - [ -0.0015648100000000, -0.0027431900000000, 0.0018909100000000 ] - [ -0.0011376000000000, -0.0020486200000000, 0.0024829200000000 ] - [ -0.0013028400000000, -0.0020915200000000, 0.0024446400000000 ] - [ -0.0014977000000000, -0.0024649200000000, 0.0019645100000000 ] - [ -0.0012480700000000, -0.0025402900000000, 0.0019706300000000 ] - [ -0.0113366500000000, -0.0111654300000000, -0.0096338200000000 ] - [ 0.0052873800000000, -0.0103096300000000, -0.0091831200000000 ] - [ -0.0022312000000000, -0.0041722200000000, -0.0043418400000000 ] - [ -0.0023940200000000, -0.0043579400000000, -0.0045084900000000 ] - [ -0.0028103200000000, -0.0023503000000000, -0.0037998900000000 ] - [ -0.0016684900000000, -0.0024388200000000, -0.0037993400000000 ] - [ -0.0023311500000000, -0.0037310100000000, -0.0041063700000000 ] - [ -0.0021707200000000, -0.0036712500000000, -0.0040512300000000 ] - [ 0.0020458800000000, 0.0041558300000000, -0.0043684000000000 ] - [ 0.0022827200000000, 0.0040539500000000, -0.0042534400000000 ] - [ 0.0022565600000000, 0.0039065600000000, -0.0042998100000000 ] - [ 0.0019649700000000, 0.0039603800000000, -0.0042698500000000 ] - [ 0.0028702400000000, 0.0034932100000000, -0.0043184600000000 ] - [ 0.0016515600000000, 0.0037763900000000, -0.0049154600000000 ] - [ 0.0020516700000000, 0.0038214500000000, -0.0039680800000000 ] - [ 0.0022701000000000, 0.0037835200000000, -0.0039951700000000 ] - [ -0.0013583500000000, -0.0171148500000000, 0.0150311900000000 ] - [ 0.0026232400000000, -0.0048295200000000, 0.0038716200000000 ] - [ 0.0021020200000000, -0.0039236200000000, 0.0042079900000000 ] - [ 0.0016775000000000, -0.0046622200000000, 0.0038826600000000 ] - [ 0.0022392600000000, -0.0029254100000000, 0.0041951600000000 ] - [ 0.0018669900000000, -0.0030716300000000, 0.0040685100000000 ] - [ 0.0021558800000000, -0.0038446400000000, 0.0039969900000000 ] - [ 0.0025564600000000, -0.0031148200000000, 0.0040442700000000 ] - [ -0.0021523300000000, 0.0024669500000000, 0.0036675200000000 ] - [ -0.0024375700000000, 0.0031931800000000, 0.0039095700000000 ] - [ -0.0022963200000000, 0.0037289000000000, 0.0039743700000000 ] - [ -0.0021981400000000, 0.0031036400000000, 0.0040234600000000 ] - [ -0.0021722000000000, 0.0044373300000000, 0.0044218600000000 ] - [ -0.0021635800000000, 0.0042791200000000, 0.0044247200000000 ] - [ -0.0022142400000000, 0.0039929800000000, 0.0042104500000000 ] - [ -0.0020714600000000, 0.0041676400000000, 0.0043111400000000 ] - [ -0.0012992600000000, -0.0018342500000000, 0.0011770700000000 ] - [ -0.0015611000000000, -0.0017422300000000, 0.0008856200000000 ] - [ -0.0020724200000000, -0.0012215400000000, 0.0018852300000000 ] - [ -0.0019713200000000, -0.0011987900000000, 0.0019738500000000 ] - [ -0.0024109300000000, -0.0012821000000000, 0.0020799600000000 ] - [ -0.0010542100000000, -0.0024565800000000, 0.0027379900000000 ] - [ -0.0020753300000000, -0.0012405800000000, 0.0019472900000000 ] - [ -0.0020699900000000, -0.0012739600000000, 0.0019535600000000 ] - [ 0.0019510500000000, -0.0008177300000000, -0.0019811800000000 ] - [ 0.0020993000000000, -0.0010652200000000, -0.0021252000000000 ] - [ 0.0020856500000000, -0.0011891400000000, -0.0019622500000000 ] - [ 0.0020285300000000, -0.0009532900000000, -0.0020210800000000 ] - [ 0.0018547400000000, -0.0016015400000000, -0.0017670400000000 ] - [ 0.0019906600000000, -0.0013442400000000, -0.0019024900000000 ] - [ 0.0020432500000000, -0.0012987100000000, -0.0019935000000000 ] - [ 0.0019410000000000, -0.0014649300000000, -0.0019478300000000 ] - [ -0.0001644200000000, -0.0033222400000000, -0.0017554400000000 ] - [ -0.0033096200000000, 0.0003549200000000, -0.0016193900000000 ] - [ -0.0019927500000000, 0.0012055800000000, -0.0019566100000000 ] - [ -0.0018648700000000, 0.0011589400000000, -0.0019266000000000 ] - [ -0.0039160300000000, -0.0030289000000000, -0.0013153600000000 ] - [ -0.0011304500000000, 0.0003207300000000, -0.0016626100000000 ] - [ -0.0020765900000000, 0.0012275000000000, -0.0019451700000000 ] - [ -0.0022347100000000, 0.0012179900000000, -0.0018467300000000 ] - [ 0.0044815200000000, 0.0035891200000000, 0.0015760100000000 ] - [ 0.0027050200000000, 0.0025426200000000, 0.0008178300000000 ] - [ 0.0020728300000000, 0.0013006200000000, 0.0019677600000000 ] - [ 0.0020205200000000, 0.0015144600000000, 0.0019958900000000 ] - [ 0.0016764900000000, 0.0007215400000000, 0.0019643200000000 ] - [ 0.0019052100000000, 0.0010482800000000, 0.0020342700000000 ] - [ 0.0021022500000000, 0.0011856700000000, 0.0019797200000000 ] - [ 0.0020751100000000, 0.0009866300000000, 0.0018620400000000 ] - [ 0.0006448600000000, 0.0672753100000000, -0.0030621200000000 ] - [ -0.0002706800000000, 0.0060623300000000, 0.0043233100000000 ] - [ 0.0001594000000000, 0.0023854400000000, 0.0010825800000000 ] - [ 0.0003004200000000, 0.0060607100000000, 0.0045375900000000 ] - [ -0.0002441300000000, -0.0016282800000000, 0.0010690100000000 ] - [ 0.0000811300000000, 0.0007856000000000, 0.0008355900000000 ] - [ 0.0001383500000000, 0.0020491900000000, 0.0010495300000000 ] - [ 0.0000862500000000, 0.0007889200000000, 0.0004701400000000 ] - [ -0.0052419500000000, 0.0041416800000000, -0.0010943400000000 ] - [ 0.0051218100000000, 0.0041395700000000, -0.0001971800000000 ] - [ 0.0002926400000000, -0.0018229000000000, -0.0008689800000000 ] - [ 0.0000965100000000, -0.0018223000000000, -0.0009033600000000 ] - [ 0.0004929500000000, -0.0036742000000000, -0.0007760600000000 ] - [ -0.0004670700000000, -0.0036743900000000, -0.0008388000000000 ] - [ -0.0000058400000000, -0.0023908100000000, -0.0010035900000000 ] - [ 0.0001704300000000, -0.0023901500000000, -0.0011094000000000 ] - [ 0.0042363900000000, -0.0002877200000000, 0.0023022200000000 ] - [ -0.0044257700000000, -0.0004391100000000, 0.0013473700000000 ] - [ -0.0002634600000000, 0.0020666500000000, -0.0011485800000000 ] - [ 0.0005006800000000, 0.0020936200000000, -0.0010243300000000 ] - [ -0.0004441800000000, -0.0002860000000000, -0.0042398600000000 ] - [ 0.0008169900000000, -0.0004376000000000, -0.0034980800000000 ] - [ 0.0005513700000000, 0.0020667000000000, -0.0007678300000000 ] - [ -0.0004448700000000, 0.0020957400000000, -0.0008111200000000 ] - [ -0.0001480200000000, -0.0020036800000000, 0.0014615100000000 ] - [ -0.0004981300000000, -0.0020733500000000, 0.0012430100000000 ] - [ 0.0000664700000000, -0.0020516800000000, 0.0010400400000000 ] - [ 0.0004678400000000, -0.0021881000000000, 0.0012311200000000 ] - [ -0.0003266800000000, -0.0026551600000000, 0.0009666100000000 ] - [ 0.0004048400000000, -0.0028848600000000, 0.0005960100000000 ] - [ 0.0000516900000000, -0.0022201600000000, 0.0008805200000000 ] - [ -0.0004281900000000, -0.0025298300000000, 0.0007528000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0074287200000000, 0.0097202200000000, 0.0107406000000000 ] - [ 0.0067550400000000, 0.0067920300000000, 0.0096237700000000 ] - [ 0.0012650700000000, 0.0028487700000000, 0.0022677600000000 ] - [ 0.0014162000000000, 0.0028444900000000, 0.0023407700000000 ] - [ 0.0019814100000000, 0.0035631100000000, 0.0023652300000000 ] - [ 0.0008621600000000, 0.0037499200000000, 0.0027456000000000 ] - [ 0.0012885800000000, 0.0026812600000000, 0.0021989500000000 ] - [ 0.0013986900000000, 0.0026988800000000, 0.0021249800000000 ] - [ 0.0018184700000000, -0.0139383900000000, 0.0102383900000000 ] - [ 0.0007027600000000, -0.0021653200000000, -0.0010176600000000 ] - [ 0.0013772200000000, -0.0026364700000000, -0.0018795400000000 ] - [ 0.0021449700000000, -0.0021553900000000, -0.0011115500000000 ] - [ 0.0012290500000000, -0.0034021000000000, -0.0017120100000000 ] - [ 0.0008128300000000, -0.0034473300000000, -0.0021133000000000 ] - [ 0.0013339100000000, -0.0026209500000000, -0.0018642900000000 ] - [ 0.0017697000000000, -0.0031485200000000, -0.0018390000000000 ] - [ -0.0010544100000000, 0.0032701200000000, -0.0034095900000000 ] - [ -0.0005925100000000, 0.0028572600000000, -0.0026758000000000 ] - [ -0.0013981900000000, 0.0026588200000000, -0.0020487800000000 ] - [ -0.0022212300000000, 0.0029789900000000, -0.0025912200000000 ] - [ -0.0011795600000000, 0.0021592900000000, -0.0029635400000000 ] - [ -0.0010003200000000, 0.0026901100000000, -0.0026993700000000 ] - [ -0.0013252400000000, 0.0026940700000000, -0.0020324600000000 ] - [ -0.0016743000000000, 0.0025122800000000, -0.0026999300000000 ] - [ -0.0019080900000000, -0.0023598100000000, 0.0000516000000000 ] - [ -0.0009775300000000, -0.0026244800000000, 0.0006764800000000 ] - [ -0.0014502500000000, -0.0027909500000000, 0.0017706500000000 ] - [ -0.0013503500000000, -0.0027789900000000, 0.0016890900000000 ] - [ -0.0015530000000000, -0.0028908600000000, 0.0010589300000000 ] - [ -0.0013038400000000, -0.0029051500000000, 0.0011310600000000 ] - [ -0.0013237200000000, -0.0025937400000000, 0.0016658900000000 ] - [ -0.0014065400000000, -0.0026102300000000, 0.0016320500000000 ] - [ 0.0063228300000000, 0.0015760300000000, 0.0034630900000000 ] - [ -0.0093650200000000, 0.0014912400000000, 0.0022424200000000 ] - [ -0.0021963900000000, -0.0036423600000000, -0.0038240900000000 ] - [ -0.0020893300000000, -0.0035159500000000, -0.0035882400000000 ] - [ -0.0031196900000000, -0.0027044300000000, -0.0032321500000000 ] - [ -0.0016592000000000, -0.0027626400000000, -0.0033271800000000 ] - [ -0.0021602100000000, -0.0038441800000000, -0.0039233900000000 ] - [ -0.0023984600000000, -0.0038300400000000, -0.0038822500000000 ] - [ 0.0022022500000000, 0.0041580100000000, -0.0047475100000000 ] - [ 0.0022541000000000, 0.0040499600000000, -0.0047153700000000 ] - [ 0.0021905700000000, 0.0039123700000000, -0.0044190900000000 ] - [ 0.0020734500000000, 0.0039453800000000, -0.0044235700000000 ] - [ 0.0026054300000000, 0.0046822600000000, -0.0059056600000000 ] - [ 0.0012147100000000, 0.0044989200000000, -0.0061503800000000 ] - [ 0.0020557100000000, 0.0040014400000000, -0.0043347100000000 ] - [ 0.0021994100000000, 0.0039611700000000, -0.0043083100000000 ] - [ -0.0017457500000000, -0.0153534300000000, 0.0182117000000000 ] - [ 0.0026983500000000, -0.0035595100000000, 0.0051677500000000 ] - [ 0.0021496400000000, -0.0039474700000000, 0.0042021900000000 ] - [ 0.0015773400000000, -0.0037707000000000, 0.0049977300000000 ] - [ 0.0023508000000000, -0.0047850000000000, 0.0043877000000000 ] - [ 0.0030184000000000, -0.0047922400000000, 0.0039999900000000 ] - [ 0.0021926900000000, -0.0038569800000000, 0.0041755500000000 ] - [ 0.0015064700000000, -0.0044628500000000, 0.0042128400000000 ] - [ -0.0023140800000000, 0.0028073300000000, 0.0026178700000000 ] - [ -0.0033031300000000, 0.0035279600000000, 0.0030804500000000 ] - [ -0.0022030400000000, 0.0037764000000000, 0.0041376900000000 ] - [ -0.0011477800000000, 0.0034224200000000, 0.0027317900000000 ] - [ -0.0023259900000000, 0.0039582800000000, 0.0036408200000000 ] - [ -0.0023631800000000, 0.0037606000000000, 0.0038753100000000 ] - [ -0.0022387900000000, 0.0037972200000000, 0.0040460700000000 ] - [ -0.0021487100000000, 0.0038429000000000, 0.0039062400000000 ] - [ -0.0026145600000000, -0.0009002100000000, 0.0026800100000000 ] - [ -0.0023241700000000, -0.0003971200000000, 0.0029254500000000 ] - [ -0.0017780300000000, -0.0011850600000000, 0.0020651000000000 ] - [ -0.0020459400000000, -0.0012083800000000, 0.0019883900000000 ] - [ -0.0022310300000000, -0.0012964100000000, 0.0020372900000000 ] - [ -0.0003892400000000, -0.0026001100000000, 0.0032259400000000 ] - [ -0.0018800400000000, -0.0013398600000000, 0.0020301100000000 ] - [ -0.0020441800000000, -0.0012529700000000, 0.0019787000000000 ] - [ 0.0020905500000000, -0.0013047200000000, -0.0012369500000000 ] - [ 0.0021679100000000, -0.0013797000000000, -0.0016656300000000 ] - [ 0.0020531700000000, -0.0012231900000000, -0.0018795400000000 ] - [ 0.0022004300000000, -0.0011289500000000, -0.0015186600000000 ] - [ 0.0019524000000000, -0.0013805700000000, -0.0014523900000000 ] - [ 0.0020039500000000, -0.0013018400000000, -0.0017708900000000 ] - [ 0.0020609800000000, -0.0012352000000000, -0.0018898800000000 ] - [ 0.0020427800000000, -0.0012021600000000, -0.0017087600000000 ] - [ 0.0005272000000000, 0.0015152900000000, -0.0047704300000000 ] - [ -0.0011810800000000, 0.0023410500000000, -0.0033544400000000 ] - [ -0.0020429200000000, 0.0012750300000000, -0.0021101300000000 ] - [ -0.0021286500000000, 0.0012407700000000, -0.0023324700000000 ] - [ -0.0043652900000000, 0.0013421000000000, -0.0048600800000000 ] - [ -0.0026100700000000, 0.0022747800000000, -0.0035804000000000 ] - [ -0.0020629000000000, 0.0012484000000000, -0.0020879900000000 ] - [ -0.0019549200000000, 0.0012111800000000, -0.0023392800000000 ] - [ 0.0038209900000000, 0.0007480800000000, 0.0067441300000000 ] - [ 0.0007773700000000, 0.0008891700000000, 0.0029459200000000 ] - [ 0.0020610200000000, 0.0012141700000000, 0.0020098600000000 ] - [ 0.0022122900000000, 0.0011747900000000, 0.0020768300000000 ] - [ 0.0022479500000000, 0.0012310600000000, 0.0021179300000000 ] - [ 0.0021460300000000, 0.0012778700000000, 0.0021055300000000 ] - [ 0.0020391800000000, 0.0012279000000000, 0.0019925500000000 ] - [ 0.0023194100000000, 0.0012916000000000, 0.0020719100000000 ] - [ 0.0032176400000000, 0.0061926400000000, -0.0684458100000000 ] - [ 0.0004234300000000, -0.0014164700000000, -0.0034282500000000 ] - [ 0.0000219000000000, 0.0020356300000000, 0.0005972200000000 ] - [ 0.0000512500000000, -0.0012054400000000, -0.0034260000000000 ] - [ -0.0000463600000000, 0.0020480100000000, -0.0007671900000000 ] - [ 0.0001276400000000, 0.0026439600000000, -0.0004737100000000 ] - [ 0.0000659300000000, 0.0020647700000000, 0.0007443700000000 ] - [ 0.0001344100000000, 0.0022807800000000, -0.0004735600000000 ] - [ -0.0067537300000000, -0.0029263200000000, 0.0073130600000000 ] - [ 0.0072749700000000, -0.0020352700000000, 0.0073210300000000 ] - [ 0.0003773000000000, -0.0022112100000000, -0.0009612300000000 ] - [ -0.0004387100000000, -0.0022457000000000, -0.0009621100000000 ] - [ -0.0001645200000000, -0.0022757200000000, -0.0004578100000000 ] - [ 0.0001778000000000, -0.0023403600000000, -0.0004569000000000 ] - [ 0.0004294100000000, -0.0020066900000000, -0.0007835400000000 ] - [ -0.0003544100000000, -0.0021127600000000, -0.0007841700000000 ] - [ 0.0043107900000000, -0.0011157800000000, 0.0013987500000000 ] - [ -0.0045338200000000, -0.0003780700000000, 0.0014788600000000 ] - [ -0.0003732500000000, 0.0023493800000000, -0.0008494800000000 ] - [ 0.0004062500000000, 0.0023048500000000, -0.0009249100000000 ] - [ 0.0003759700000000, 0.0054232600000000, 0.0014013800000000 ] - [ -0.0008604800000000, 0.0044679200000000, 0.0014845500000000 ] - [ -0.0005334000000000, 0.0019657200000000, -0.0008511300000000 ] - [ 0.0004404400000000, 0.0020922300000000, -0.0009243200000000 ] - [ -0.0003390300000000, -0.0016543400000000, 0.0031056000000000 ] - [ -0.0002553100000000, -0.0018727600000000, 0.0019511400000000 ] - [ 0.0000548600000000, -0.0020759500000000, 0.0011442500000000 ] - [ 0.0007157600000000, -0.0018835600000000, 0.0024853300000000 ] - [ 0.0000914600000000, -0.0021514900000000, 0.0031151900000000 ] - [ 0.0004628700000000, -0.0025223100000000, 0.0018558400000000 ] - [ 0.0000080600000000, -0.0022361000000000, 0.0012311300000000 ] - [ -0.0004273800000000, -0.0023627700000000, 0.0019256400000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0099011300000000, -0.0042575800000000, -0.0067802600000000 ] - [ -0.0038996000000000, -0.0013684800000000, -0.0057259100000000 ] - [ 0.0014472900000000, 0.0024844500000000, 0.0015977700000000 ] - [ 0.0012866500000000, 0.0024911300000000, 0.0015273100000000 ] - [ 0.0007324600000000, 0.0017778900000000, 0.0015000000000000 ] - [ 0.0018406300000000, 0.0015920000000000, 0.0011219900000000 ] - [ 0.0014199000000000, 0.0026551500000000, 0.0016649400000000 ] - [ 0.0013057700000000, 0.0026369500000000, 0.0017402900000000 ] - [ 0.0009119400000000, 0.0080776800000000, -0.0136348300000000 ] - [ 0.0019952200000000, -0.0031749300000000, -0.0028510100000000 ] - [ 0.0013280200000000, -0.0026994000000000, -0.0019868500000000 ] - [ 0.0005661000000000, -0.0031814100000000, -0.0027538400000000 ] - [ 0.0014781800000000, -0.0019293400000000, -0.0021548200000000 ] - [ 0.0018935000000000, -0.0018866200000000, -0.0017546900000000 ] - [ 0.0013735900000000, -0.0027135300000000, -0.0020038900000000 ] - [ 0.0009358300000000, -0.0021816800000000, -0.0020274900000000 ] - [ -0.0016494200000000, 0.0020733000000000, -0.0004684700000000 ] - [ -0.0021116700000000, 0.0024809700000000, -0.0011919300000000 ] - [ -0.0013109100000000, 0.0026773700000000, -0.0018180600000000 ] - [ -0.0004829200000000, 0.0023548600000000, -0.0012769300000000 ] - [ -0.0015295100000000, 0.0031816000000000, -0.0009062600000000 ] - [ -0.0017021700000000, 0.0026467800000000, -0.0011693600000000 ] - [ -0.0013816300000000, 0.0026421600000000, -0.0018327900000000 ] - [ -0.0010302500000000, 0.0028260400000000, -0.0011688500000000 ] - [ -0.0007993800000000, -0.0029728400000000, 0.0038019800000000 ] - [ -0.0017333900000000, -0.0027151300000000, 0.0031885800000000 ] - [ -0.0012569200000000, -0.0025456700000000, 0.0020969900000000 ] - [ -0.0013536100000000, -0.0025588000000000, 0.0021774200000000 ] - [ -0.0011542800000000, -0.0024459100000000, 0.0028057200000000 ] - [ -0.0014046600000000, -0.0024309800000000, 0.0027336100000000 ] - [ -0.0013852900000000, -0.0027429100000000, 0.0021998700000000 ] - [ -0.0012991000000000, -0.0027258400000000, 0.0022321000000000 ] - [ -0.0108834300000000, -0.0094438300000000, -0.0117933400000000 ] - [ 0.0051470500000000, -0.0093568500000000, -0.0105460100000000 ] - [ -0.0021844600000000, -0.0041112100000000, -0.0044453400000000 ] - [ -0.0023004600000000, -0.0042395500000000, -0.0046817700000000 ] - [ -0.0012587500000000, -0.0050538400000000, -0.0050392500000000 ] - [ -0.0027298300000000, -0.0049942700000000, -0.0049431900000000 ] - [ -0.0022225800000000, -0.0039124100000000, -0.0043493000000000 ] - [ -0.0019892100000000, -0.0039249900000000, -0.0043890900000000 ] - [ 0.0021819900000000, 0.0035967500000000, -0.0035221300000000 ] - [ 0.0021292800000000, 0.0037051900000000, -0.0035587700000000 ] - [ 0.0021945000000000, 0.0038439400000000, -0.0038512600000000 ] - [ 0.0023141200000000, 0.0038098200000000, -0.0038463200000000 ] - [ 0.0017805700000000, 0.0030771400000000, -0.0023627700000000 ] - [ 0.0031675100000000, 0.0032552600000000, -0.0021218300000000 ] - [ 0.0023262300000000, 0.0037536100000000, -0.0039357400000000 ] - [ 0.0021877400000000, 0.0037947500000000, -0.0039604200000000 ] - [ 0.0062286600000000, 0.0081495100000000, -0.0104360200000000 ] - [ 0.0016887000000000, -0.0041985600000000, 0.0031047500000000 ] - [ 0.0022341800000000, -0.0038098000000000, 0.0040702300000000 ] - [ 0.0028110800000000, -0.0039856200000000, 0.0032735300000000 ] - [ 0.0020338000000000, -0.0029724200000000, 0.0038831300000000 ] - [ 0.0013675300000000, -0.0029636300000000, 0.0042690200000000 ] - [ 0.0021904700000000, -0.0039006600000000, 0.0040974400000000 ] - [ 0.0028786600000000, -0.0032963800000000, 0.0040570000000000 ] - [ -0.0020739200000000, 0.0049403100000000, 0.0056580900000000 ] - [ -0.0010881600000000, 0.0042273100000000, 0.0051819500000000 ] - [ -0.0021816100000000, 0.0039789100000000, 0.0041310300000000 ] - [ -0.0032284900000000, 0.0043371300000000, 0.0055346600000000 ] - [ -0.0020552100000000, 0.0037952800000000, 0.0046303500000000 ] - [ -0.0020221200000000, 0.0039970800000000, 0.0043945800000000 ] - [ -0.0021458900000000, 0.0039604000000000, 0.0042269800000000 ] - [ -0.0022349400000000, 0.0039164400000000, 0.0043670600000000 ] - [ -0.0014923400000000, -0.0015805400000000, 0.0012781700000000 ] - [ -0.0017706100000000, -0.0020803600000000, 0.0010362700000000 ] - [ -0.0023220300000000, -0.0012914100000000, 0.0019045600000000 ] - [ -0.0020508900000000, -0.0012673900000000, 0.0019701300000000 ] - [ -0.0018660500000000, -0.0011775600000000, 0.0019345800000000 ] - [ -0.0037300900000000, 0.0001435400000000, 0.0007359900000000 ] - [ -0.0022261100000000, -0.0011343400000000, 0.0019353900000000 ] - [ -0.0020561600000000, -0.0012185000000000, 0.0019886200000000 ] - [ 0.0020068100000000, -0.0011607700000000, -0.0027276300000000 ] - [ 0.0019313700000000, -0.0010932900000000, -0.0023019600000000 ] - [ 0.0020478100000000, -0.0012498700000000, -0.0020865200000000 ] - [ 0.0019019600000000, -0.0013458400000000, -0.0024458200000000 ] - [ 0.0021408900000000, -0.0010951400000000, -0.0025127000000000 ] - [ 0.0020980200000000, -0.0011687300000000, -0.0021912800000000 ] - [ 0.0020399000000000, -0.0012356800000000, -0.0020720900000000 ] - [ 0.0020545100000000, -0.0012664000000000, -0.0022600700000000 ] - [ -0.0046318700000000, 0.0009600700000000, 0.0008171400000000 ] - [ -0.0029187700000000, 0.0001305700000000, -0.0006149900000000 ] - [ -0.0020497200000000, 0.0011980600000000, -0.0018603500000000 ] - [ -0.0019689800000000, 0.0012322100000000, -0.0016335100000000 ] - [ 0.0002631600000000, 0.0011306000000000, 0.0008738700000000 ] - [ -0.0014888300000000, 0.0001988100000000, -0.0003804600000000 ] - [ -0.0020370600000000, 0.0012246600000000, -0.0018800600000000 ] - [ -0.0021476900000000, 0.0012644400000000, -0.0016248600000000 ] - [ 0.0002167900000000, 0.0017205100000000, -0.0029536000000000 ] - [ 0.0033269100000000, 0.0015782100000000, 0.0010229700000000 ] - [ 0.0020365500000000, 0.0012552200000000, 0.0019590100000000 ] - [ 0.0018890200000000, 0.0012957000000000, 0.0018808400000000 ] - [ 0.0018547500000000, 0.0012422400000000, 0.0018511400000000 ] - [ 0.0019506900000000, 0.0011983600000000, 0.0018589700000000 ] - [ 0.0020570200000000, 0.0012424100000000, 0.0019762800000000 ] - [ 0.0017832800000000, 0.0011851700000000, 0.0018940100000000 ] - [ -0.0031038800000000, -0.0019119800000000, 0.0703984000000000 ] - [ -0.0003867100000000, 0.0057220200000000, 0.0053630900000000 ] - [ 0.0000320200000000, 0.0022691700000000, 0.0013365100000000 ] - [ 0.0000142800000000, 0.0055100700000000, 0.0053652800000000 ] - [ 0.0000956300000000, 0.0022529200000000, 0.0027009500000000 ] - [ -0.0000734700000000, 0.0016554900000000, 0.0024048100000000 ] - [ -0.0000133500000000, 0.0022337500000000, 0.0011881500000000 ] - [ -0.0000851900000000, 0.0020214500000000, 0.0024048600000000 ] - [ 0.0067129900000000, -0.0013842200000000, -0.0091515000000000 ] - [ -0.0071395100000000, -0.0022901900000000, -0.0091432900000000 ] - [ -0.0003214900000000, -0.0020865700000000, -0.0009751000000000 ] - [ 0.0004905200000000, -0.0020515500000000, -0.0009755700000000 ] - [ 0.0002170400000000, -0.0020279300000000, -0.0014754600000000 ] - [ -0.0001263500000000, -0.0019635500000000, -0.0014735200000000 ] - [ -0.0003746000000000, -0.0022959700000000, -0.0011491800000000 ] - [ 0.0004049900000000, -0.0021902800000000, -0.0011495800000000 ] - [ -0.0043596600000000, 0.0054287900000000, -0.0033331700000000 ] - [ 0.0044716100000000, 0.0046838800000000, -0.0034172200000000 ] - [ 0.0003256200000000, 0.0019534600000000, -0.0010804900000000 ] - [ -0.0004595500000000, 0.0019972700000000, -0.0010066400000000 ] - [ -0.0004329000000000, -0.0011264100000000, -0.0033304500000000 ] - [ 0.0008100500000000, -0.0001643900000000, -0.0034113500000000 ] - [ 0.0004823700000000, 0.0023335700000000, -0.0010826600000000 ] - [ -0.0004920700000000, 0.0022091300000000, -0.0010061100000000 ] - [ 0.0002878300000000, -0.0026409500000000, -0.0011694300000000 ] - [ 0.0002040200000000, -0.0024260300000000, -0.0000157500000000 ] - [ -0.0001032600000000, -0.0022243200000000, 0.0007895900000000 ] - [ -0.0007681000000000, -0.0024187500000000, -0.0005552500000000 ] - [ -0.0001469900000000, -0.0021544000000000, -0.0011850100000000 ] - [ -0.0005158300000000, -0.0017826300000000, 0.0000784000000000 ] - [ -0.0000596500000000, -0.0020681600000000, 0.0007007000000000 ] - [ 0.0003768300000000, -0.0019397400000000, 0.0000043700000000 ]