# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/799da724-c6f0-495f-b2a2-75a17c99ca5d/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 CsAlF4 / I4/mcm (140) / materials id 14866](https://mdr.nims.go.jp/datasets/8635ab06-e166-44f4-b229-7dad8025c4c6) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -5.919124750000000, 5.919124750000000, 6.609573105000000 ] # a - [ 5.919124750000000, -5.919124750000000, 6.609573105000000 ] # b - [ 5.919124750000000, 5.919124750000000, -6.609573105000000 ] # c points: - symbol: F # 1 coordinates: [ 0.133331960000000, 0.633331960000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.366668040000000, 0.866668040000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.866668040000000, 0.366668040000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.633331960000000, 0.133331960000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.783309870000000, 0.283309870000000, 0.066619740000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.716690130000000, 0.783309870000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.283309870000000, 0.216690130000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.216690130000000, 0.716690130000000, 0.933380260000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.156979660000000, 0.444172870000000, 0.868362590000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.575810280000000, 0.288617070000000, 0.131637410000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.555827130000000, 0.424189720000000, 0.712806790000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.711382930000000, 0.843020340000000, 0.287193210000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.075810280000000, 0.944172870000000, 0.287193210000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.055827130000000, 0.343020340000000, 0.131637410000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.924189720000000, 0.055827130000000, 0.712806790000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.211382930000000, 0.924189720000000, 0.868362590000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.843020340000000, 0.555827130000000, 0.131637410000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.424189720000000, 0.711382930000000, 0.868362590000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.444172870000000, 0.575810280000000, 0.287193210000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.288617070000000, 0.156979660000000, 0.712806790000000 ] mass: 18.998403 - symbol: F # 21 coordinates: [ 0.000751820000000, 0.344964060000000, 0.345715880000000 ] mass: 18.998403 - symbol: F # 22 coordinates: [ 0.655035940000000, 0.000751820000000, 0.655787760000000 ] mass: 18.998403 - symbol: F # 23 coordinates: [ 0.344964060000000, 0.999248180000000, 0.344212240000000 ] mass: 18.998403 - symbol: F # 24 coordinates: [ 0.999248180000000, 0.655035940000000, 0.654284120000000 ] mass: 18.998403 - symbol: F # 25 coordinates: [ 0.155035940000000, 0.499248180000000, 0.654284120000000 ] mass: 18.998403 - symbol: F # 26 coordinates: [ 0.844964060000000, 0.500751820000000, 0.345715880000000 ] mass: 18.998403 - symbol: F # 27 coordinates: [ 0.499248180000000, 0.844964060000000, 0.344212240000000 ] mass: 18.998403 - symbol: F # 28 coordinates: [ 0.500751820000000, 0.155035940000000, 0.655787760000000 ] mass: 18.998403 - symbol: F # 29 coordinates: [ 0.067716850000000, 0.142867960000000, 0.210584810000000 ] mass: 18.998403 - symbol: F # 30 coordinates: [ 0.857132040000000, 0.067716850000000, 0.924848890000000 ] mass: 18.998403 - symbol: F # 31 coordinates: [ 0.142867960000000, 0.932283150000000, 0.075151110000000 ] mass: 18.998403 - symbol: F # 32 coordinates: [ 0.932283150000000, 0.857132040000000, 0.789415190000000 ] mass: 18.998403 - symbol: F # 33 coordinates: [ 0.357132040000000, 0.432283150000000, 0.789415190000000 ] mass: 18.998403 - symbol: F # 34 coordinates: [ 0.642867960000000, 0.567716850000000, 0.210584810000000 ] mass: 18.998403 - symbol: F # 35 coordinates: [ 0.432283150000000, 0.642867960000000, 0.075151110000000 ] mass: 18.998403 - symbol: F # 36 coordinates: [ 0.567716850000000, 0.357132040000000, 0.924848890000000 ] mass: 18.998403 - symbol: F # 37 coordinates: [ 0.343020340000000, 0.211382930000000, 0.287193210000000 ] mass: 18.998403 - symbol: F # 38 coordinates: [ 0.788617070000000, 0.075810280000000, 0.131637410000000 ] mass: 18.998403 - symbol: F # 39 coordinates: [ 0.944172870000000, 0.656979660000000, 0.868362590000000 ] mass: 18.998403 - symbol: F # 40 coordinates: [ 0.656979660000000, 0.788617070000000, 0.712806790000000 ] mass: 18.998403 - symbol: Al # 41 coordinates: [ 0.575867110000000, 0.708017600000000, 0.283884710000000 ] mass: 26.981539 - symbol: Al # 42 coordinates: [ 0.424132890000000, 0.291982400000000, 0.716115290000000 ] mass: 26.981539 - symbol: Al # 43 coordinates: [ 0.291982400000000, 0.575867110000000, 0.867849510000000 ] mass: 26.981539 - symbol: Al # 44 coordinates: [ 0.708017600000000, 0.424132890000000, 0.132150490000000 ] mass: 26.981539 - symbol: Al # 45 coordinates: [ 0.924132890000000, 0.208017600000000, 0.132150490000000 ] mass: 26.981539 - symbol: Al # 46 coordinates: [ 0.791982400000000, 0.924132890000000, 0.716115290000000 ] mass: 26.981539 - symbol: Al # 47 coordinates: [ 0.208017600000000, 0.075867110000000, 0.283884710000000 ] mass: 26.981539 - symbol: Al # 48 coordinates: [ 0.075867110000000, 0.791982400000000, 0.867849510000000 ] mass: 26.981539 - symbol: Al # 49 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 50 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Cs # 51 coordinates: [ 0.024359500000000, 0.844098760000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 52 coordinates: [ 0.344098760000000, 0.524359500000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 53 coordinates: [ 0.155901240000000, 0.655901240000000, 0.180260740000000 ] mass: 132.905452 - symbol: Cs # 54 coordinates: [ 0.475640500000000, 0.975640500000000, 0.819739260000000 ] mass: 132.905452 - symbol: Cs # 55 coordinates: [ 0.844098760000000, 0.344098760000000, 0.819739260000000 ] mass: 132.905452 - symbol: Cs # 56 coordinates: [ 0.655901240000000, 0.475640500000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 57 coordinates: [ 0.975640500000000, 0.155901240000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 58 coordinates: [ 0.524359500000000, 0.024359500000000, 0.180260740000000 ] mass: 132.905452 - symbol: Cs # 59 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 60 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.084471948323103, 0.075647850785062 ] # a* - [ 0.084471948323103, 0.000000000000000, 0.075647850785062 ] # b* - [ 0.084471948323103, 0.084471948323103, 0.000000000000000 ] # c*unit_cell: lattice: - [ 11.838249500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.838249500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.219146210000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.133331960000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.366668040000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.366668040000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.133331960000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.783309870000000, 0.283309870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.783309870000000, 0.716690130000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.716690130000000, 0.783309870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.716690130000000, 0.216690130000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.577777900000000, 0.290584690000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.922222100000000, 0.209415310000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.790584690000000, 0.922222100000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.709415310000000, 0.577777900000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.577777900000000, 0.709415310000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.209415310000000, 0.922222100000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.922222100000000, 0.790584690000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.790584690000000, 0.077777900000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.922222100000000, 0.209415310000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.577777900000000, 0.290584690000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.709415310000000, 0.577777900000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.790584690000000, 0.922222100000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.344964060000000, 0.000751820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500751820000000, 0.155035940000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.999248180000000, 0.344964060000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.155035940000000, 0.499248180000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.499248180000000, 0.155035940000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.000751820000000, 0.344964060000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.844964060000000, 0.499248180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.655035940000000, 0.000751820000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.142867960000000, 0.067716850000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.567716850000000, 0.357132040000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.932283150000000, 0.142867960000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.357132040000000, 0.432283150000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.432283150000000, 0.357132040000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.067716850000000, 0.142867960000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.642867960000000, 0.432283150000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.857132040000000, 0.067716850000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.077777900000000, 0.209415310000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.709415310000000, 0.422222100000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.290584690000000, 0.577777900000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.422222100000000, 0.290584690000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633331960000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 42 coordinates: [ 0.000000000000000, 0.500000000000000, 0.866668040000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.866668040000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.633331960000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 45 coordinates: [ 0.283309870000000, 0.783309870000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 46 coordinates: [ 0.283309870000000, 0.216690130000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 47 coordinates: [ 0.216690130000000, 0.283309870000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 48 coordinates: [ 0.216690130000000, 0.716690130000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 49 coordinates: [ 0.077777900000000, 0.790584690000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 50 coordinates: [ 0.422222100000000, 0.709415310000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 51 coordinates: [ 0.290584690000000, 0.422222100000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 52 coordinates: [ 0.209415310000000, 0.077777900000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 53 coordinates: [ 0.077777900000000, 0.209415310000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 54 coordinates: [ 0.709415310000000, 0.422222100000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 55 coordinates: [ 0.422222100000000, 0.290584690000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 56 coordinates: [ 0.290584690000000, 0.577777900000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 57 coordinates: [ 0.422222100000000, 0.709415310000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 58 coordinates: [ 0.077777900000000, 0.790584690000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 59 coordinates: [ 0.209415310000000, 0.077777900000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 60 coordinates: [ 0.290584690000000, 0.422222100000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 61 coordinates: [ 0.844964060000000, 0.500751820000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 62 coordinates: [ 0.000751820000000, 0.655035940000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 63 coordinates: [ 0.499248180000000, 0.844964060000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 64 coordinates: [ 0.655035940000000, 0.999248180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 65 coordinates: [ 0.999248180000000, 0.655035940000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 66 coordinates: [ 0.500751820000000, 0.844964060000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 67 coordinates: [ 0.344964060000000, 0.999248180000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 68 coordinates: [ 0.155035940000000, 0.500751820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 69 coordinates: [ 0.642867960000000, 0.567716850000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 70 coordinates: [ 0.067716850000000, 0.857132040000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 71 coordinates: [ 0.432283150000000, 0.642867960000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 72 coordinates: [ 0.857132040000000, 0.932283150000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 73 coordinates: [ 0.932283150000000, 0.857132040000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 74 coordinates: [ 0.567716850000000, 0.642867960000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 75 coordinates: [ 0.142867960000000, 0.932283150000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 76 coordinates: [ 0.357132040000000, 0.567716850000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 77 coordinates: [ 0.577777900000000, 0.709415310000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 78 coordinates: [ 0.209415310000000, 0.922222100000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 79 coordinates: [ 0.790584690000000, 0.077777900000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 80 coordinates: [ 0.922222100000000, 0.790584690000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 40 - symbol: Al # 81 coordinates: [ 0.708017600000000, 0.575867110000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.791982400000000, 0.924132890000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 83 coordinates: [ 0.575867110000000, 0.291982400000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 83 - symbol: Al # 84 coordinates: [ 0.924132890000000, 0.208017600000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 84 - symbol: Al # 85 coordinates: [ 0.708017600000000, 0.424132890000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.924132890000000, 0.791982400000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 86 - symbol: Al # 87 coordinates: [ 0.575867110000000, 0.708017600000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 87 - symbol: Al # 88 coordinates: [ 0.791982400000000, 0.075867110000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 88 - symbol: Al # 89 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 90 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 90 - symbol: Al # 91 coordinates: [ 0.208017600000000, 0.075867110000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 92 coordinates: [ 0.291982400000000, 0.424132890000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 93 coordinates: [ 0.075867110000000, 0.791982400000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 83 - symbol: Al # 94 coordinates: [ 0.424132890000000, 0.708017600000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 84 - symbol: Al # 95 coordinates: [ 0.208017600000000, 0.924132890000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 96 coordinates: [ 0.424132890000000, 0.291982400000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 86 - symbol: Al # 97 coordinates: [ 0.075867110000000, 0.208017600000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 87 - symbol: Al # 98 coordinates: [ 0.291982400000000, 0.575867110000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 88 - symbol: Al # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 90 - symbol: Cs # 101 coordinates: [ 0.659869630000000, 0.840130370000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.340130370000000, 0.159869630000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 102 - symbol: Cs # 103 coordinates: [ 0.340130370000000, 0.840130370000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.659869630000000, 0.159869630000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 104 - symbol: Cs # 105 coordinates: [ 0.159869630000000, 0.659869630000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.159869630000000, 0.340130370000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 106 - symbol: Cs # 107 coordinates: [ 0.840130370000000, 0.659869630000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 107 - symbol: Cs # 108 coordinates: [ 0.840130370000000, 0.340130370000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 108 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 110 - symbol: Cs # 111 coordinates: [ 0.159869630000000, 0.340130370000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 112 coordinates: [ 0.840130370000000, 0.659869630000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 102 - symbol: Cs # 113 coordinates: [ 0.840130370000000, 0.340130370000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 114 coordinates: [ 0.159869630000000, 0.659869630000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 104 - symbol: Cs # 115 coordinates: [ 0.659869630000000, 0.159869630000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 116 coordinates: [ 0.659869630000000, 0.840130370000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 106 - symbol: Cs # 117 coordinates: [ 0.340130370000000, 0.159869630000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 107 - symbol: Cs # 118 coordinates: [ 0.340130370000000, 0.840130370000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 108 - symbol: Cs # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 110supercell: lattice: - [ 11.838249500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.838249500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.219146210000000 ] # c points: - symbol: F # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.133331960000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.366668040000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.366668040000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.133331960000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.783309870000000, 0.283309870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.783309870000000, 0.716690130000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.716690130000000, 0.783309870000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.716690130000000, 0.216690130000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.577777900000000, 0.290584690000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.922222100000000, 0.209415310000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.790584690000000, 0.922222100000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.709415310000000, 0.577777900000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.577777900000000, 0.709415310000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.209415310000000, 0.922222100000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.922222100000000, 0.790584690000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.790584690000000, 0.077777900000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.922222100000000, 0.209415310000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.577777900000000, 0.290584690000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.709415310000000, 0.577777900000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.790584690000000, 0.922222100000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 21 coordinates: [ 0.344964060000000, 0.000751820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.500751820000000, 0.155035940000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 23 coordinates: [ 0.999248180000000, 0.344964060000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.155035940000000, 0.499248180000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 25 coordinates: [ 0.499248180000000, 0.155035940000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.000751820000000, 0.344964060000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 27 coordinates: [ 0.844964060000000, 0.499248180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.655035940000000, 0.000751820000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 29 coordinates: [ 0.142867960000000, 0.067716850000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.567716850000000, 0.357132040000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 31 coordinates: [ 0.932283150000000, 0.142867960000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.357132040000000, 0.432283150000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 33 coordinates: [ 0.432283150000000, 0.357132040000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.067716850000000, 0.142867960000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 35 coordinates: [ 0.642867960000000, 0.432283150000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.857132040000000, 0.067716850000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 37 coordinates: [ 0.077777900000000, 0.209415310000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.709415310000000, 0.422222100000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 39 coordinates: [ 0.290584690000000, 0.577777900000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.422222100000000, 0.290584690000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 40 - symbol: F # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633331960000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 42 coordinates: [ 0.000000000000000, 0.500000000000000, 0.866668040000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 43 coordinates: [ 0.500000000000000, 0.000000000000000, 0.866668040000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.633331960000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 45 coordinates: [ 0.283309870000000, 0.783309870000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 46 coordinates: [ 0.283309870000000, 0.216690130000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 47 coordinates: [ 0.216690130000000, 0.283309870000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 48 coordinates: [ 0.216690130000000, 0.716690130000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 49 coordinates: [ 0.077777900000000, 0.790584690000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 50 coordinates: [ 0.422222100000000, 0.709415310000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 51 coordinates: [ 0.290584690000000, 0.422222100000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 52 coordinates: [ 0.209415310000000, 0.077777900000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 53 coordinates: [ 0.077777900000000, 0.209415310000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 54 coordinates: [ 0.709415310000000, 0.422222100000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 55 coordinates: [ 0.422222100000000, 0.290584690000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 56 coordinates: [ 0.290584690000000, 0.577777900000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 57 coordinates: [ 0.422222100000000, 0.709415310000000, 0.133605030000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 58 coordinates: [ 0.077777900000000, 0.790584690000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 59 coordinates: [ 0.209415310000000, 0.077777900000000, 0.366394970000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 60 coordinates: [ 0.290584690000000, 0.422222100000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 20 - symbol: F # 61 coordinates: [ 0.844964060000000, 0.500751820000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 62 coordinates: [ 0.000751820000000, 0.655035940000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 22 - symbol: F # 63 coordinates: [ 0.499248180000000, 0.844964060000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 64 coordinates: [ 0.655035940000000, 0.999248180000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 24 - symbol: F # 65 coordinates: [ 0.999248180000000, 0.655035940000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 66 coordinates: [ 0.500751820000000, 0.844964060000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 26 - symbol: F # 67 coordinates: [ 0.344964060000000, 0.999248180000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 68 coordinates: [ 0.155035940000000, 0.500751820000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 28 - symbol: F # 69 coordinates: [ 0.642867960000000, 0.567716850000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 70 coordinates: [ 0.067716850000000, 0.857132040000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 30 - symbol: F # 71 coordinates: [ 0.432283150000000, 0.642867960000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 72 coordinates: [ 0.857132040000000, 0.932283150000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 32 - symbol: F # 73 coordinates: [ 0.932283150000000, 0.857132040000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 74 coordinates: [ 0.567716850000000, 0.642867960000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 34 - symbol: F # 75 coordinates: [ 0.142867960000000, 0.932283150000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 76 coordinates: [ 0.357132040000000, 0.567716850000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 36 - symbol: F # 77 coordinates: [ 0.577777900000000, 0.709415310000000, 0.633605030000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 78 coordinates: [ 0.209415310000000, 0.922222100000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 38 - symbol: F # 79 coordinates: [ 0.790584690000000, 0.077777900000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 80 coordinates: [ 0.922222100000000, 0.790584690000000, 0.866394970000000 ] mass: 18.998403 reduced_to: 40 - symbol: Al # 81 coordinates: [ 0.708017600000000, 0.575867110000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 82 coordinates: [ 0.791982400000000, 0.924132890000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 83 coordinates: [ 0.575867110000000, 0.291982400000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 83 - symbol: Al # 84 coordinates: [ 0.924132890000000, 0.208017600000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 84 - symbol: Al # 85 coordinates: [ 0.708017600000000, 0.424132890000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 86 coordinates: [ 0.924132890000000, 0.791982400000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 86 - symbol: Al # 87 coordinates: [ 0.575867110000000, 0.708017600000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 87 - symbol: Al # 88 coordinates: [ 0.791982400000000, 0.075867110000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 88 - symbol: Al # 89 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 90 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 90 - symbol: Al # 91 coordinates: [ 0.208017600000000, 0.075867110000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 81 - symbol: Al # 92 coordinates: [ 0.291982400000000, 0.424132890000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 82 - symbol: Al # 93 coordinates: [ 0.075867110000000, 0.791982400000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 83 - symbol: Al # 94 coordinates: [ 0.424132890000000, 0.708017600000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 84 - symbol: Al # 95 coordinates: [ 0.208017600000000, 0.924132890000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 85 - symbol: Al # 96 coordinates: [ 0.424132890000000, 0.291982400000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 86 - symbol: Al # 97 coordinates: [ 0.075867110000000, 0.208017600000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 87 - symbol: Al # 98 coordinates: [ 0.291982400000000, 0.575867110000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 88 - symbol: Al # 99 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 89 - symbol: Al # 100 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 90 - symbol: Cs # 101 coordinates: [ 0.659869630000000, 0.840130370000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 102 coordinates: [ 0.340130370000000, 0.159869630000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 102 - symbol: Cs # 103 coordinates: [ 0.340130370000000, 0.840130370000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 104 coordinates: [ 0.659869630000000, 0.159869630000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 104 - symbol: Cs # 105 coordinates: [ 0.159869630000000, 0.659869630000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 106 coordinates: [ 0.159869630000000, 0.340130370000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 106 - symbol: Cs # 107 coordinates: [ 0.840130370000000, 0.659869630000000, 0.315770870000000 ] mass: 132.905452 reduced_to: 107 - symbol: Cs # 108 coordinates: [ 0.840130370000000, 0.340130370000000, 0.184229130000000 ] mass: 132.905452 reduced_to: 108 - symbol: Cs # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 110 - symbol: Cs # 111 coordinates: [ 0.159869630000000, 0.340130370000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 101 - symbol: Cs # 112 coordinates: [ 0.840130370000000, 0.659869630000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 102 - symbol: Cs # 113 coordinates: [ 0.840130370000000, 0.340130370000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 103 - symbol: Cs # 114 coordinates: [ 0.159869630000000, 0.659869630000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 104 - symbol: Cs # 115 coordinates: [ 0.659869630000000, 0.159869630000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 105 - symbol: Cs # 116 coordinates: [ 0.659869630000000, 0.840130370000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 106 - symbol: Cs # 117 coordinates: [ 0.340130370000000, 0.159869630000000, 0.815770870000000 ] mass: 132.905452 reduced_to: 107 - symbol: Cs # 118 coordinates: [ 0.340130370000000, 0.840130370000000, 0.684229130000000 ] mass: 132.905452 reduced_to: 108 - symbol: Cs # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 110displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0478942000000000, 0.0169298400000000, -0.0009474200000000 ] - [ -0.0010463900000000, 0.0000005000000000, 0.0007870400000000 ] - [ 0.0005546300000000, -0.0004186300000000, 0.0007901800000000 ] - [ 0.0003964500000000, 0.0000000300000000, -0.0007906100000000 ] - [ 0.0001035800000000, 0.0000240500000000, 0.0001181700000000 ] - [ 0.0002627400000000, -0.0004165100000000, -0.0004024600000000 ] - [ -0.0000554000000000, -0.0000935300000000, 0.0002102900000000 ] - [ -0.0002398400000000, 0.0012576700000000, -0.0002542200000000 ] - [ -0.0003237700000000, 0.0002588900000000, 0.0002303800000000 ] - [ 0.0003153600000000, -0.0001641400000000, 0.0003591400000000 ] - [ 0.0003279900000000, -0.0000252800000000, -0.0002826300000000 ] - [ -0.0002610000000000, -0.0007233800000000, -0.0006441200000000 ] - [ -0.0005158500000000, -0.0005440900000000, 0.0010665000000000 ] - [ 0.0016325200000000, 0.0008266500000000, -0.0004736900000000 ] - [ 0.0009468500000000, 0.0000964500000000, -0.0005020100000000 ] - [ 0.0020969500000000, 0.0009565800000000, -0.0001063000000000 ] - [ 0.0001079100000000, -0.0002110300000000, -0.0003055500000000 ] - [ -0.0007703600000000, 0.0006655200000000, -0.0002824600000000 ] - [ -0.0002912100000000, -0.0000806100000000, 0.0001081600000000 ] - [ 0.0007033400000000, 0.0001352000000000, 0.0011815200000000 ] - [ 0.0126117700000000, 0.0010394500000000, 0.0134015100000000 ] - [ -0.0001659600000000, -0.0000004800000000, -0.0000045900000000 ] - [ 0.0002121300000000, -0.0000180900000000, 0.0000488100000000 ] - [ 0.0000230500000000, -0.0002439400000000, -0.0000853500000000 ] - [ -0.0045034200000000, -0.0003321300000000, -0.0001471900000000 ] - [ 0.0004009600000000, 0.0001419400000000, -0.0000544800000000 ] - [ 0.0005081200000000, -0.0003415800000000, -0.0000912600000000 ] - [ -0.0004824200000000, 0.0002184500000000, 0.0001524900000000 ] - [ 0.0010494500000000, -0.0009059300000000, 0.0002654400000000 ] - [ -0.0005489000000000, 0.0002577000000000, -0.0000094800000000 ] - [ 0.0015239100000000, 0.0001377700000000, -0.0001043000000000 ] - [ 0.0002939100000000, 0.0000276700000000, -0.0001108100000000 ] - [ -0.0004701700000000, 0.0003536000000000, 0.0001672600000000 ] - [ 0.0002693900000000, -0.0004437700000000, -0.0001089800000000 ] - [ -0.0005701200000000, 0.0000816400000000, -0.0001086500000000 ] - [ 0.0005659200000000, 0.0000581400000000, 0.0001216100000000 ] - [ 0.0010699600000000, -0.0003596300000000, -0.0000740100000000 ] - [ -0.0003112000000000, -0.0000197400000000, 0.0004253700000000 ] - [ 0.0001456000000000, 0.0001059600000000, 0.0001470400000000 ] - [ -0.0006384600000000, -0.0000866100000000, -0.0004899200000000 ] - [ 0.0001759800000000, -0.0000800700000000, -0.0007888600000000 ] - [ 0.0002321300000000, 0.0000003500000000, 0.0007887200000000 ] - [ -0.0018131600000000, 0.0001176400000000, 0.0008026900000000 ] - [ -0.0002518700000000, 0.0000001700000000, -0.0007878600000000 ] - [ -0.0003043100000000, 0.0011802500000000, 0.0002518700000000 ] - [ -0.0001302000000000, -0.0000182000000000, -0.0002084800000000 ] - [ 0.0003400800000000, -0.0004906600000000, 0.0003984700000000 ] - [ 0.0001794000000000, 0.0000993900000000, -0.0001172700000000 ] - [ 0.0004414100000000, 0.0002920100000000, 0.0002137500000000 ] - [ -0.0004432200000000, -0.0001890900000000, 0.0003505100000000 ] - [ 0.0001967900000000, -0.0008428100000000, 0.0000644900000000 ] - [ -0.0001273600000000, 0.0001000400000000, -0.0002869800000000 ] - [ 0.0004768500000000, -0.0003267300000000, 0.0005082900000000 ] - [ -0.0002848800000000, -0.0000695900000000, -0.0002625300000000 ] - [ -0.0002465500000000, 0.0001698300000000, -0.0002443500000000 ] - [ 0.0001720400000000, 0.0000560000000000, -0.0003079500000000 ] - [ -0.0008920800000000, 0.0002165000000000, -0.0003000700000000 ] - [ 0.0002337200000000, 0.0002452700000000, -0.0002653800000000 ] - [ 0.0002463700000000, 0.0002593100000000, -0.0006055300000000 ] - [ 0.0001673200000000, -0.0002061600000000, 0.0004636000000000 ] - [ 0.0003187500000000, 0.0001048100000000, 0.0000865200000000 ] - [ 0.0005618300000000, -0.0003152100000000, -0.0000506600000000 ] - [ -0.0005156000000000, 0.0002972400000000, 0.0000057600000000 ] - [ 0.0124471700000000, 0.0006873200000000, -0.0136453200000000 ] - [ 0.0000524000000000, -0.0001542900000000, 0.0000556900000000 ] - [ -0.0041431400000000, 0.0000856600000000, 0.0002305400000000 ] - [ -0.0001845100000000, -0.0001314700000000, -0.0001513500000000 ] - [ 0.0002128200000000, 0.0000080500000000, 0.0000892000000000 ] - [ -0.0004041300000000, -0.0002879800000000, 0.0001119100000000 ] - [ 0.0012096400000000, 0.0008348700000000, 0.0001015000000000 ] - [ -0.0002340200000000, -0.0004401800000000, 0.0000105800000000 ] - [ 0.0017468700000000, -0.0005904600000000, -0.0002684000000000 ] - [ 0.0005849200000000, 0.0002540400000000, 0.0001100700000000 ] - [ -0.0007945300000000, -0.0003343600000000, -0.0001703400000000 ] - [ -0.0001316200000000, 0.0003729600000000, -0.0001206100000000 ] - [ 0.0001308300000000, -0.0002298300000000, 0.0001066400000000 ] - [ -0.0001216300000000, -0.0002861800000000, -0.0003251400000000 ] - [ 0.0006953700000000, 0.0005505300000000, 0.0015189500000000 ] - [ 0.0011511100000000, 0.0006778800000000, -0.0009502400000000 ] - [ 0.0003508600000000, 0.0001294600000000, 0.0000617300000000 ] - [ 0.0003429700000000, 0.0008615300000000, 0.0007709100000000 ] - [ -0.0003692400000000, -0.0001788300000000, -0.0008233900000000 ] - [ 0.0020281400000000, -0.0007897000000000, 0.0003744700000000 ] - [ -0.0007944300000000, -0.0000292600000000, -0.0000706100000000 ] - [ 0.0002785100000000, 0.0000143600000000, -0.0002588700000000 ] - [ -0.0022455400000000, 0.0005217300000000, 0.0006523700000000 ] - [ 0.0007497500000000, 0.0001549400000000, -0.0005613500000000 ] - [ -0.0055691200000000, -0.0030705600000000, 0.0014103700000000 ] - [ -0.0008561100000000, 0.0002586400000000, 0.0000016200000000 ] - [ -0.0005902000000000, 0.0002469400000000, -0.0000029100000000 ] - [ -0.0001621600000000, -0.0000673000000000, 0.0008154100000000 ] - [ 0.0001243200000000, 0.0007496800000000, -0.0007624200000000 ] - [ -0.0006855000000000, -0.0002374700000000, 0.0000661300000000 ] - [ 0.0018897100000000, -0.0006286300000000, -0.0003687100000000 ] - [ -0.0053708400000000, -0.0031745900000000, -0.0014002700000000 ] - [ 0.0006379500000000, -0.0000530800000000, 0.0005531500000000 ] - [ -0.0021347000000000, 0.0007286000000000, -0.0006457100000000 ] - [ 0.0000694000000000, 0.0001238500000000, 0.0002543400000000 ] - [ 0.0009363100000000, -0.0000656800000000, -0.0000019600000000 ] - [ 0.0187186500000000, -0.0001957500000000, 0.0002289400000000 ] - [ 0.0084053100000000, -0.0074844300000000, 0.0023205300000000 ] - [ 0.0081577500000000, -0.0071593600000000, -0.0022043400000000 ] - [ 0.0003639000000000, -0.0008688100000000, 0.0011892400000000 ] - [ 0.0004221000000000, -0.0008155500000000, -0.0011946100000000 ] - [ -0.0004429200000000, -0.0001863800000000, 0.0000528800000000 ] - [ -0.0005485200000000, 0.0004207500000000, 0.0004098200000000 ] - [ -0.0006029500000000, 0.0004752700000000, -0.0004211300000000 ] - [ -0.0004930600000000, -0.0002385000000000, -0.0000430200000000 ] - [ -0.0005019600000000, -0.0000104100000000, -0.0000004400000000 ] - [ -0.0012700000000000, -0.0001891600000000, -0.0000005900000000 ] - [ -0.0001206900000000, 0.0000525500000000, -0.0000336100000000 ] - [ -0.0001717400000000, 0.0001042300000000, 0.0000397400000000 ] - [ -0.0002310500000000, -0.0001473100000000, 0.0001085000000000 ] - [ -0.0001811400000000, -0.0000957600000000, -0.0001179100000000 ] - [ 0.0002383900000000, -0.0000685000000000, 0.0001552400000000 ] - [ 0.0003211100000000, 0.0003977400000000, 0.0007087100000000 ] - [ 0.0002609100000000, 0.0004515200000000, -0.0007231800000000 ] - [ 0.0001844800000000, -0.0001208600000000, -0.0001512400000000 ] - [ 0.0006513600000000, 0.0003607300000000, 0.0000009400000000 ] - [ 0.0002251200000000, 0.0000619200000000, -0.0000016500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.1592887500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059169400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009553700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011420400000000 ] - [ 0.0000976800000000, 0.0000976800000000, 0.0004114300000000 ] - [ -0.0001297300000000, 0.0001297300000000, -0.0005670900000000 ] - [ 0.0001580700000000, -0.0001580700000000, 0.0003980900000000 ] - [ -0.0008622300000000, -0.0008622300000000, -0.0004743800000000 ] - [ -0.0005109700000000, -0.0008460700000000, 0.0012790100000000 ] - [ 0.0001641100000000, -0.0001521800000000, 0.0004461300000000 ] - [ 0.0002187900000000, -0.0001222000000000, 0.0005217100000000 ] - [ -0.0003124800000000, -0.0003641000000000, -0.0010806400000000 ] - [ 0.0001800600000000, -0.0006910800000000, 0.0008314600000000 ] - [ -0.0001144000000000, 0.0000313500000000, -0.0023744600000000 ] - [ 0.0003641000000000, 0.0003124800000000, -0.0010806400000000 ] - [ 0.0001144000000000, -0.0000313500000000, -0.0023744600000000 ] - [ -0.0000743400000000, -0.0002445000000000, 0.0001954800000000 ] - [ -0.0000313500000000, 0.0001144000000000, -0.0023744600000000 ] - [ -0.0004314600000000, 0.0001834000000000, 0.0002537900000000 ] - [ 0.0006910800000000, -0.0001800600000000, 0.0008314600000000 ] - [ 0.0163105400000000, 0.0013421600000000, 0.0083593200000000 ] - [ 0.0000701700000000, 0.0004791200000000, 0.0008617200000000 ] - [ -0.0001815000000000, 0.0000487100000000, -0.0002453100000000 ] - [ -0.0001960400000000, -0.0001938600000000, 0.0002397800000000 ] - [ -0.0013421600000000, -0.0163105400000000, 0.0083593200000000 ] - [ 0.0001938600000000, 0.0001960400000000, 0.0002397800000000 ] - [ 0.0000487100000000, -0.0001815000000000, -0.0002453100000000 ] - [ 0.0004791200000000, 0.0000701700000000, 0.0008617200000000 ] - [ 0.0007525400000000, -0.0009980900000000, -0.0004800000000000 ] - [ -0.0000808100000000, 0.0005214400000000, 0.0003432500000000 ] - [ -0.0001869200000000, -0.0005733900000000, -0.0003682500000000 ] - [ 0.0002960500000000, 0.0002511600000000, 0.0003028700000000 ] - [ 0.0009980900000000, -0.0007525400000000, -0.0004800000000000 ] - [ -0.0002511600000000, -0.0002960500000000, 0.0003028700000000 ] - [ -0.0005733900000000, -0.0001869200000000, -0.0003682500000000 ] - [ 0.0005214400000000, -0.0000808100000000, 0.0003432500000000 ] - [ -0.0003641000000000, -0.0003124800000000, -0.0010806400000000 ] - [ -0.0001521800000000, 0.0001641100000000, 0.0004461300000000 ] - [ 0.0001521800000000, -0.0001641100000000, 0.0004461300000000 ] - [ -0.0001800600000000, 0.0006910800000000, 0.0008314600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004570500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006669100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0049670600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003868100000000 ] - [ 0.0008622300000000, 0.0008622300000000, -0.0004743800000000 ] - [ -0.0001580700000000, 0.0001580700000000, 0.0003980900000000 ] - [ 0.0001297300000000, -0.0001297300000000, -0.0005670900000000 ] - [ -0.0000976800000000, -0.0000976800000000, 0.0004114300000000 ] - [ -0.0001641100000000, 0.0001521800000000, 0.0004461300000000 ] - [ 0.0005109700000000, 0.0008460700000000, 0.0012790100000000 ] - [ 0.0003124800000000, 0.0003641000000000, -0.0010806400000000 ] - [ -0.0002187900000000, 0.0001222000000000, 0.0005217100000000 ] - [ 0.0001834000000000, -0.0004314600000000, 0.0002537900000000 ] - [ -0.0002445000000000, -0.0000743400000000, 0.0001954800000000 ] - [ -0.0001222000000000, 0.0002187900000000, 0.0005217100000000 ] - [ 0.0002445000000000, 0.0000743400000000, 0.0001954800000000 ] - [ 0.0000313500000000, -0.0001144000000000, -0.0023744600000000 ] - [ 0.0000743400000000, 0.0002445000000000, 0.0001954800000000 ] - [ -0.0006910800000000, 0.0001800600000000, 0.0008314600000000 ] - [ 0.0004314600000000, -0.0001834000000000, 0.0002537900000000 ] - [ 0.0001960400000000, 0.0001938600000000, 0.0002397800000000 ] - [ 0.0001815000000000, -0.0000487100000000, -0.0002453100000000 ] - [ -0.0000701700000000, -0.0004791200000000, 0.0008617200000000 ] - [ -0.0163105400000000, -0.0013421600000000, 0.0083593200000000 ] - [ -0.0001938600000000, -0.0001960400000000, 0.0002397800000000 ] - [ 0.0013421600000000, 0.0163105400000000, 0.0083593200000000 ] - [ -0.0004791200000000, -0.0000701700000000, 0.0008617200000000 ] - [ -0.0000487100000000, 0.0001815000000000, -0.0002453100000000 ] - [ -0.0002960500000000, -0.0002511600000000, 0.0003028700000000 ] - [ 0.0001869200000000, 0.0005733900000000, -0.0003682500000000 ] - [ 0.0000808100000000, -0.0005214400000000, 0.0003432500000000 ] - [ -0.0007525400000000, 0.0009980900000000, -0.0004800000000000 ] - [ 0.0002511600000000, 0.0002960500000000, 0.0003028700000000 ] - [ -0.0009980900000000, 0.0007525400000000, -0.0004800000000000 ] - [ -0.0005214400000000, 0.0000808100000000, 0.0003432500000000 ] - [ 0.0005733900000000, 0.0001869200000000, -0.0003682500000000 ] - [ 0.0001222000000000, -0.0002187900000000, 0.0005217100000000 ] - [ 0.0008460700000000, 0.0005109700000000, 0.0012790100000000 ] - [ -0.0008460700000000, -0.0005109700000000, 0.0012790100000000 ] - [ -0.0001834000000000, 0.0004314600000000, 0.0002537900000000 ] - [ 0.0010056400000000, -0.0000113500000000, 0.0011738800000000 ] - [ -0.0007415100000000, 0.0001980700000000, -0.0015120900000000 ] - [ 0.0025189000000000, 0.0054959800000000, 0.0021883000000000 ] - [ -0.0002784200000000, -0.0000249000000000, -0.0009020400000000 ] - [ -0.0000249000000000, -0.0002784200000000, -0.0009020400000000 ] - [ 0.0000113500000000, -0.0010056400000000, 0.0011738800000000 ] - [ -0.0001980700000000, 0.0007415100000000, -0.0015120900000000 ] - [ 0.0054959800000000, 0.0025189000000000, 0.0021883000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006412600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006983100000000 ] - [ 0.0007415100000000, -0.0001980700000000, -0.0015120900000000 ] - [ -0.0010056400000000, 0.0000113500000000, 0.0011738800000000 ] - [ 0.0002784200000000, 0.0000249000000000, -0.0009020400000000 ] - [ -0.0025189000000000, -0.0054959800000000, 0.0021883000000000 ] - [ -0.0054959800000000, -0.0025189000000000, 0.0021883000000000 ] - [ 0.0001980700000000, -0.0007415100000000, -0.0015120900000000 ] - [ -0.0000113500000000, 0.0010056400000000, 0.0011738800000000 ] - [ 0.0000249000000000, 0.0002784200000000, -0.0009020400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0043509300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1141897900000000 ] - [ 0.0021289200000000, -0.0021289200000000, 0.0028302500000000 ] - [ -0.0021289200000000, 0.0021289200000000, 0.0028302500000000 ] - [ 0.0016817400000000, 0.0016817400000000, -0.0008261400000000 ] - [ -0.0016817400000000, -0.0016817400000000, -0.0008261400000000 ] - [ 0.0000768800000000, 0.0000768800000000, 0.0005549900000000 ] - [ 0.0003050000000000, -0.0003050000000000, -0.0001191200000000 ] - [ -0.0003050000000000, 0.0003050000000000, -0.0001191200000000 ] - [ -0.0000768800000000, -0.0000768800000000, 0.0005549900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004529400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003629300000000 ] - [ -0.0000749000000000, 0.0000749000000000, -0.0004122900000000 ] - [ 0.0000749000000000, -0.0000749000000000, -0.0004122900000000 ] - [ 0.0002062700000000, 0.0002062700000000, -0.0002030500000000 ] - [ -0.0002062700000000, -0.0002062700000000, -0.0002030500000000 ] - [ 0.0001279600000000, 0.0001279600000000, -0.0010677300000000 ] - [ 0.0009373100000000, -0.0009373100000000, -0.0013963600000000 ] - [ -0.0009373100000000, 0.0009373100000000, -0.0013963600000000 ] - [ -0.0001279600000000, -0.0001279600000000, -0.0010677300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003629300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004529400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.1670751400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0042520600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006176400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004383000000000 ] - [ -0.0001676100000000, -0.0001676100000000, -0.0004105000000000 ] - [ 0.0000575500000000, -0.0000575500000000, 0.0005631600000000 ] - [ -0.0000846200000000, 0.0000846200000000, -0.0003985900000000 ] - [ 0.0009324000000000, 0.0009324000000000, 0.0004726800000000 ] - [ 0.0006402500000000, 0.0012940400000000, -0.0007126000000000 ] - [ -0.0002897900000000, -0.0002941200000000, 0.0001217000000000 ] - [ 0.0002299800000000, -0.0000069000000000, -0.0010879300000000 ] - [ -0.0001352500000000, 0.0004935600000000, 0.0005065900000000 ] - [ -0.0000481700000000, 0.0002414700000000, -0.0002670700000000 ] - [ -0.0003254300000000, -0.0001574400000000, 0.0017988700000000 ] - [ -0.0004935600000000, 0.0001352500000000, 0.0005065900000000 ] - [ 0.0003254300000000, 0.0001574400000000, 0.0017988700000000 ] - [ -0.0000534700000000, -0.0002025800000000, -0.0007631000000000 ] - [ 0.0001574400000000, 0.0003254300000000, 0.0017988700000000 ] - [ -0.0000164200000000, -0.0000550500000000, 0.0003132100000000 ] - [ -0.0002414700000000, 0.0000481700000000, -0.0002670700000000 ] - [ -0.0161842900000000, -0.0009991700000000, -0.0084462700000000 ] - [ 0.0002781400000000, -0.0007770100000000, -0.0008567600000000 ] - [ -0.0001680800000000, 0.0002575700000000, 0.0002414700000000 ] - [ -0.0001125700000000, -0.0001567200000000, -0.0002406700000000 ] - [ 0.0009991700000000, 0.0161842900000000, -0.0084462700000000 ] - [ 0.0001567200000000, 0.0001125700000000, -0.0002406700000000 ] - [ 0.0002575700000000, -0.0001680800000000, 0.0002414700000000 ] - [ -0.0007770100000000, 0.0002781400000000, -0.0008567600000000 ] - [ -0.0014371700000000, 0.0006889200000000, 0.0004772700000000 ] - [ -0.0002288500000000, 0.0001638500000000, -0.0003431900000000 ] - [ 0.0004959400000000, -0.0001104000000000, 0.0003650500000000 ] - [ 0.0003865500000000, 0.0000593200000000, -0.0003031500000000 ] - [ -0.0006889200000000, 0.0014371700000000, 0.0004772700000000 ] - [ -0.0000593200000000, -0.0003865500000000, -0.0003031500000000 ] - [ -0.0001104000000000, 0.0004959400000000, 0.0003650500000000 ] - [ 0.0001638500000000, -0.0002288500000000, -0.0003431900000000 ] - [ 0.0004935600000000, -0.0001352500000000, 0.0005065900000000 ] - [ -0.0002941200000000, -0.0002897900000000, 0.0001217000000000 ] - [ 0.0002941200000000, 0.0002897900000000, 0.0001217000000000 ] - [ 0.0000481700000000, -0.0002414700000000, -0.0002670700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011177200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009053500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034311800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019565300000000 ] - [ -0.0009324000000000, -0.0009324000000000, 0.0004726800000000 ] - [ 0.0000846200000000, -0.0000846200000000, -0.0003985900000000 ] - [ -0.0000575500000000, 0.0000575500000000, 0.0005631600000000 ] - [ 0.0001676100000000, 0.0001676100000000, -0.0004105000000000 ] - [ 0.0002897900000000, 0.0002941200000000, 0.0001217000000000 ] - [ -0.0006402500000000, -0.0012940400000000, -0.0007126000000000 ] - [ 0.0001352500000000, -0.0004935600000000, 0.0005065900000000 ] - [ -0.0002299800000000, 0.0000069000000000, -0.0010879300000000 ] - [ -0.0000550500000000, -0.0000164200000000, 0.0003132100000000 ] - [ -0.0002025800000000, -0.0000534700000000, -0.0007631000000000 ] - [ -0.0000069000000000, 0.0002299800000000, -0.0010879300000000 ] - [ 0.0002025800000000, 0.0000534700000000, -0.0007631000000000 ] - [ -0.0001574400000000, -0.0003254300000000, 0.0017988700000000 ] - [ 0.0000534700000000, 0.0002025800000000, -0.0007631000000000 ] - [ 0.0002414700000000, -0.0000481700000000, -0.0002670700000000 ] - [ 0.0000164200000000, 0.0000550500000000, 0.0003132100000000 ] - [ 0.0001125700000000, 0.0001567200000000, -0.0002406700000000 ] - [ 0.0001680800000000, -0.0002575700000000, 0.0002414700000000 ] - [ -0.0002781400000000, 0.0007770100000000, -0.0008567600000000 ] - [ 0.0161842900000000, 0.0009991700000000, -0.0084462700000000 ] - [ -0.0001567200000000, -0.0001125700000000, -0.0002406700000000 ] - [ -0.0009991700000000, -0.0161842900000000, -0.0084462700000000 ] - [ 0.0007770100000000, -0.0002781400000000, -0.0008567600000000 ] - [ -0.0002575700000000, 0.0001680800000000, 0.0002414700000000 ] - [ -0.0003865500000000, -0.0000593200000000, -0.0003031500000000 ] - [ -0.0004959400000000, 0.0001104000000000, 0.0003650500000000 ] - [ 0.0002288500000000, -0.0001638500000000, -0.0003431900000000 ] - [ 0.0014371700000000, -0.0006889200000000, 0.0004772700000000 ] - [ 0.0000593200000000, 0.0003865500000000, -0.0003031500000000 ] - [ 0.0006889200000000, -0.0014371700000000, 0.0004772700000000 ] - [ -0.0001638500000000, 0.0002288500000000, -0.0003431900000000 ] - [ 0.0001104000000000, -0.0004959400000000, 0.0003650500000000 ] - [ 0.0000069000000000, -0.0002299800000000, -0.0010879300000000 ] - [ -0.0012940400000000, -0.0006402500000000, -0.0007126000000000 ] - [ 0.0012940400000000, 0.0006402500000000, -0.0007126000000000 ] - [ 0.0000550500000000, 0.0000164200000000, 0.0003132100000000 ] - [ -0.0008115200000000, 0.0001211900000000, -0.0011728600000000 ] - [ 0.0005413600000000, -0.0003042400000000, 0.0015036100000000 ] - [ -0.0024120900000000, -0.0056839300000000, -0.0021975300000000 ] - [ 0.0001645300000000, 0.0002150700000000, 0.0008929000000000 ] - [ 0.0002150700000000, 0.0001645300000000, 0.0008929000000000 ] - [ -0.0001211900000000, 0.0008115200000000, -0.0011728600000000 ] - [ 0.0003042400000000, -0.0005413600000000, 0.0015036100000000 ] - [ -0.0056839300000000, -0.0024120900000000, -0.0021975300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0006388400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0006924600000000 ] - [ -0.0005413600000000, 0.0003042400000000, 0.0015036100000000 ] - [ 0.0008115200000000, -0.0001211900000000, -0.0011728600000000 ] - [ -0.0001645300000000, -0.0002150700000000, 0.0008929000000000 ] - [ 0.0024120900000000, 0.0056839300000000, -0.0021975300000000 ] - [ 0.0056839300000000, 0.0024120900000000, -0.0021975300000000 ] - [ -0.0003042400000000, 0.0005413600000000, 0.0015036100000000 ] - [ 0.0001211900000000, -0.0008115200000000, -0.0011728600000000 ] - [ -0.0002150700000000, -0.0001645300000000, 0.0008929000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0043113400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1229439600000000 ] - [ -0.0020887700000000, 0.0020887700000000, -0.0028606800000000 ] - [ 0.0020887700000000, -0.0020887700000000, -0.0028606800000000 ] - [ -0.0017212300000000, -0.0017212300000000, 0.0008508700000000 ] - [ 0.0017212300000000, 0.0017212300000000, 0.0008508700000000 ] - [ -0.0000286200000000, -0.0000286200000000, -0.0005678400000000 ] - [ -0.0002578200000000, 0.0002578200000000, 0.0001335500000000 ] - [ 0.0002578200000000, -0.0002578200000000, 0.0001335500000000 ] - [ 0.0000286200000000, 0.0000286200000000, -0.0005678400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004478200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003611700000000 ] - [ 0.0001232700000000, -0.0001232700000000, 0.0003921300000000 ] - [ -0.0001232700000000, 0.0001232700000000, 0.0003921300000000 ] - [ -0.0002543600000000, -0.0002543600000000, 0.0002139000000000 ] - [ 0.0002543600000000, 0.0002543600000000, 0.0002139000000000 ] - [ -0.0000817100000000, -0.0000817100000000, 0.0010460300000000 ] - [ -0.0008914600000000, 0.0008914600000000, 0.0014078700000000 ] - [ 0.0008914600000000, -0.0008914600000000, 0.0014078700000000 ] - [ 0.0000817100000000, 0.0000817100000000, 0.0010460300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003611700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004478200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0001409000000000, 0.0000613100000000, -0.0006520000000000 ] - [ 0.0003013300000000, 0.0004527100000000, 0.0008775700000000 ] - [ -0.0002760800000000, 0.0012218000000000, -0.0001137300000000 ] - [ -0.0000921900000000, 0.0000559700000000, -0.0009053000000000 ] - [ -0.0934516800000000, 0.0446482600000000, 0.0000000000000000 ] - [ -0.0002686000000000, -0.0001164600000000, 0.0000000000000000 ] - [ -0.0005593200000000, -0.0006225500000000, 0.0000000000000000 ] - [ -0.0002540800000000, 0.0001533200000000, 0.0000000000000000 ] - [ 0.0000810300000000, 0.0002071300000000, -0.0001502500000000 ] - [ 0.0081173200000000, -0.0067005400000000, -0.0135299200000000 ] - [ -0.0005076400000000, -0.0005337200000000, 0.0001923000000000 ] - [ -0.0004176100000000, -0.0000112900000000, -0.0000526500000000 ] - [ 0.0001139700000000, -0.0006635600000000, 0.0005206600000000 ] - [ 0.0000153300000000, -0.0001289400000000, -0.0003837500000000 ] - [ -0.0002329800000000, 0.0000443600000000, -0.0003705800000000 ] - [ -0.0002680400000000, 0.0001487700000000, -0.0001751300000000 ] - [ 0.0081173200000000, -0.0067005400000000, 0.0135299200000000 ] - [ 0.0000810300000000, 0.0002071300000000, 0.0001502500000000 ] - [ -0.0004176100000000, -0.0000112900000000, 0.0000526500000000 ] - [ -0.0005076400000000, -0.0005337200000000, -0.0001923000000000 ] - [ 0.0004398000000000, 0.0002294100000000, 0.0000000000000000 ] - [ 0.0010962300000000, 0.0014432100000000, 0.0000000000000000 ] - [ -0.0002844000000000, 0.0003052000000000, 0.0000000000000000 ] - [ 0.0015611800000000, 0.0009227300000000, 0.0000000000000000 ] - [ -0.0000676100000000, -0.0000337200000000, 0.0000000000000000 ] - [ 0.0146443600000000, 0.0084587500000000, 0.0000000000000000 ] - [ -0.0001336600000000, -0.0000537100000000, 0.0000000000000000 ] - [ -0.0013631800000000, 0.0007843800000000, 0.0000000000000000 ] - [ -0.0001839700000000, -0.0002721600000000, 0.0000000000000000 ] - [ 0.0156074400000000, -0.0029766700000000, 0.0000000000000000 ] - [ -0.0001595000000000, -0.0003977100000000, 0.0000000000000000 ] - [ 0.0021687300000000, -0.0008029200000000, 0.0000000000000000 ] - [ 0.0004617700000000, 0.0002768200000000, 0.0000000000000000 ] - [ 0.0032729300000000, -0.0021628400000000, 0.0000000000000000 ] - [ -0.0004748500000000, 0.0000956500000000, 0.0000000000000000 ] - [ -0.0013401300000000, -0.0080573600000000, 0.0000000000000000 ] - [ 0.0001703000000000, -0.0001814800000000, -0.0007329700000000 ] - [ -0.0004713800000000, -0.0077684600000000, 0.0093795600000000 ] - [ 0.0007887000000000, 0.0000571000000000, 0.0002861900000000 ] - [ 0.0014368900000000, 0.0006345400000000, 0.0013344600000000 ] - [ -0.0002760800000000, 0.0012218000000000, 0.0001137300000000 ] - [ -0.0000921900000000, 0.0000559700000000, 0.0009053000000000 ] - [ 0.0001409000000000, 0.0000613100000000, 0.0006520000000000 ] - [ 0.0003013300000000, 0.0004527100000000, -0.0008775700000000 ] - [ 0.0001790100000000, -0.0001535500000000, 0.0000000000000000 ] - [ 0.0015871300000000, 0.0006204200000000, 0.0000000000000000 ] - [ 0.0003122100000000, 0.0001161500000000, 0.0000000000000000 ] - [ 0.0004400300000000, -0.0000549400000000, 0.0000000000000000 ] - [ 0.0001723800000000, 0.0000366100000000, 0.0001658800000000 ] - [ 0.0000794500000000, -0.0003542600000000, 0.0001866100000000 ] - [ 0.0005784700000000, 0.0000448600000000, -0.0003834400000000 ] - [ 0.0005942500000000, -0.0001630400000000, 0.0000127500000000 ] - [ 0.0001703000000000, -0.0001814800000000, 0.0007329700000000 ] - [ -0.0004713800000000, -0.0077684600000000, -0.0093795600000000 ] - [ 0.0014368900000000, 0.0006345400000000, -0.0013344600000000 ] - [ 0.0007887000000000, 0.0000571000000000, -0.0002861900000000 ] - [ 0.0000794500000000, -0.0003542600000000, -0.0001866100000000 ] - [ 0.0001723800000000, 0.0000366100000000, -0.0001658800000000 ] - [ 0.0005942500000000, -0.0001630400000000, -0.0000127500000000 ] - [ 0.0005784700000000, 0.0000448600000000, 0.0003834400000000 ] - [ -0.0035762000000000, 0.0030433500000000, 0.0000000000000000 ] - [ 0.0001346800000000, -0.0001656600000000, 0.0000000000000000 ] - [ -0.0000682200000000, 0.0000926000000000, 0.0000000000000000 ] - [ -0.0003132400000000, -0.0001838600000000, 0.0000000000000000 ] - [ -0.0002919900000000, 0.0001242600000000, 0.0000000000000000 ] - [ 0.0002083600000000, 0.0001498300000000, 0.0000000000000000 ] - [ 0.0010887900000000, -0.0001601000000000, 0.0000000000000000 ] - [ -0.0000273700000000, 0.0001776700000000, 0.0000000000000000 ] - [ -0.0000357100000000, -0.0028376100000000, 0.0000000000000000 ] - [ -0.0001510600000000, 0.0002684500000000, 0.0000000000000000 ] - [ 0.0007544200000000, -0.0005303100000000, 0.0000000000000000 ] - [ 0.0001776000000000, 0.0001803000000000, 0.0000000000000000 ] - [ 0.0001997700000000, -0.0003263800000000, 0.0000000000000000 ] - [ -0.0001183800000000, -0.0004047300000000, 0.0000000000000000 ] - [ -0.0000297100000000, -0.0003881000000000, 0.0000000000000000 ] - [ 0.0004938800000000, -0.0001006500000000, 0.0000000000000000 ] - [ 0.0001139700000000, -0.0006635600000000, -0.0005206600000000 ] - [ 0.0000153300000000, -0.0001289400000000, 0.0003837500000000 ] - [ -0.0002680400000000, 0.0001487700000000, 0.0001751300000000 ] - [ -0.0002329800000000, 0.0000443600000000, 0.0003705800000000 ] - [ 0.0005304600000000, 0.0001334000000000, 0.0000000000000000 ] - [ 0.0031915000000000, 0.0029942500000000, 0.0000000000000000 ] - [ 0.0001132600000000, -0.0001921500000000, 0.0000000000000000 ] - [ 0.0296564100000000, -0.0073915300000000, 0.0000000000000000 ] - [ 0.0188922900000000, -0.0009057400000000, 0.0000000000000000 ] - [ 0.0002922800000000, 0.0000824700000000, 0.0000000000000000 ] - [ -0.0003441100000000, 0.0020234300000000, 0.0000000000000000 ] - [ 0.0005375500000000, -0.0000166100000000, 0.0000000000000000 ] - [ 0.0001522000000000, -0.0001288800000000, 0.0000000000000000 ] - [ 0.0006707700000000, -0.0074582800000000, 0.0000000000000000 ] - [ -0.0034871700000000, 0.0010742800000000, 0.0000000000000000 ] - [ -0.0006730300000000, -0.0001788300000000, 0.0000000000000000 ] - [ -0.0003977600000000, 0.0004422000000000, 0.0000000000000000 ] - [ -0.0003984000000000, 0.0002313800000000, 0.0000000000000000 ] - [ -0.0003545200000000, 0.0000884400000000, 0.0000000000000000 ] - [ -0.0079214300000000, -0.0028735100000000, 0.0000000000000000 ] - [ -0.0000083800000000, -0.0000329500000000, 0.0000000000000000 ] - [ -0.0024437200000000, 0.0003983400000000, 0.0000000000000000 ] - [ -0.0005785200000000, -0.0017309000000000, 0.0000000000000000 ] - [ -0.0001796600000000, -0.0000976900000000, 0.0000000000000000 ] - [ 0.0002211300000000, -0.0000103800000000, -0.0000836300000000 ] - [ -0.0005832700000000, -0.0000514100000000, -0.0000900400000000 ] - [ -0.0004340600000000, 0.0000417000000000, -0.0000139700000000 ] - [ 0.0015994900000000, -0.0008780400000000, -0.0003520500000000 ] - [ -0.0001631000000000, -0.0000005200000000, 0.0000839000000000 ] - [ -0.0014989000000000, -0.0004159500000000, 0.0009366700000000 ] - [ 0.0007645300000000, 0.0003527300000000, 0.0000309900000000 ] - [ 0.0011420200000000, -0.0006440100000000, 0.0002920200000000 ] - [ -0.0001267600000000, 0.0008371800000000, -0.0007473700000000 ] - [ -0.0001267600000000, 0.0008371800000000, 0.0007473700000000 ] - [ -0.0014989000000000, -0.0004159500000000, -0.0009366700000000 ] - [ 0.0007645300000000, 0.0003527300000000, -0.0000309900000000 ] - [ 0.0011420200000000, -0.0006440100000000, -0.0002920200000000 ] - [ -0.0001631000000000, -0.0000005200000000, -0.0000839000000000 ] - [ 0.0015994900000000, -0.0008780400000000, 0.0003520500000000 ] - [ 0.0002211300000000, -0.0000103800000000, 0.0000836300000000 ] - [ -0.0005832700000000, -0.0000514100000000, 0.0000900400000000 ] - [ -0.0004340600000000, 0.0000417000000000, 0.0000139700000000 ] - [ -0.0007082100000000, 0.0004338600000000, -0.0007586400000000 ] - [ -0.0007082100000000, 0.0004338600000000, 0.0007586400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0001401800000000, -0.0000617200000000, -0.0009213200000000 ] - [ -0.0002993400000000, -0.0004536300000000, 0.0006945700000000 ] - [ 0.0002646100000000, -0.0012133100000000, 0.0016859300000000 ] - [ 0.0000907000000000, -0.0000559800000000, -0.0006679500000000 ] - [ 0.0908671900000000, -0.0438672900000000, 0.0000000000000000 ] - [ 0.0002001600000000, 0.0001829800000000, 0.0000000000000000 ] - [ 0.0006271000000000, 0.0005524300000000, 0.0000000000000000 ] - [ 0.0003216000000000, -0.0000845100000000, 0.0000000000000000 ] - [ 0.0000516400000000, 0.0002311500000000, 0.0007171600000000 ] - [ -0.0081926900000000, 0.0061780600000000, 0.0139192500000000 ] - [ 0.0009447300000000, 0.0004013300000000, -0.0007606200000000 ] - [ -0.0000195700000000, 0.0001424000000000, -0.0005131600000000 ] - [ 0.0000198700000000, 0.0002239100000000, 0.0000480700000000 ] - [ -0.0004528800000000, -0.0000032600000000, -0.0001841900000000 ] - [ 0.0001002800000000, 0.0003917800000000, -0.0001959300000000 ] - [ 0.0007052100000000, -0.0000168000000000, -0.0003934100000000 ] - [ -0.0081926900000000, 0.0061780600000000, -0.0139192500000000 ] - [ 0.0000516400000000, 0.0002311500000000, -0.0007171600000000 ] - [ -0.0000195700000000, 0.0001424000000000, 0.0005131600000000 ] - [ 0.0009447300000000, 0.0004013300000000, 0.0007606200000000 ] - [ -0.0001200500000000, 0.0001201400000000, 0.0000000000000000 ] - [ -0.0007477800000000, -0.0017731900000000, 0.0000000000000000 ] - [ -0.0000671700000000, 0.0000150100000000, 0.0000000000000000 ] - [ -0.0018746400000000, -0.0012615800000000, 0.0000000000000000 ] - [ -0.0002815700000000, -0.0002845400000000, 0.0000000000000000 ] - [ -0.0139573700000000, -0.0079829600000000, 0.0000000000000000 ] - [ 0.0004514700000000, -0.0002963800000000, 0.0000000000000000 ] - [ 0.0010475300000000, -0.0004345000000000, 0.0000000000000000 ] - [ -0.0004849000000000, -0.0000331700000000, 0.0000000000000000 ] - [ -0.0162267000000000, 0.0037687300000000, 0.0000000000000000 ] - [ 0.0004634000000000, -0.0002706700000000, 0.0000000000000000 ] - [ -0.0015100600000000, 0.0011162300000000, 0.0000000000000000 ] - [ -0.0001554400000000, 0.0003918300000000, 0.0000000000000000 ] - [ -0.0035622700000000, 0.0014813700000000, 0.0000000000000000 ] - [ -0.0001933400000000, 0.0002099800000000, 0.0000000000000000 ] - [ 0.0019779000000000, 0.0077461600000000, 0.0000000000000000 ] - [ -0.0000394200000000, -0.0002560500000000, 0.0001630600000000 ] - [ 0.0001192800000000, 0.0076269500000000, -0.0087939100000000 ] - [ -0.0003502700000000, 0.0000766300000000, 0.0002799200000000 ] - [ -0.0015724400000000, -0.0001993300000000, -0.0007763600000000 ] - [ 0.0002646100000000, -0.0012133100000000, -0.0016859300000000 ] - [ 0.0000907000000000, -0.0000559800000000, 0.0006679500000000 ] - [ -0.0001401800000000, -0.0000617200000000, 0.0009213200000000 ] - [ -0.0002993400000000, -0.0004536300000000, -0.0006945700000000 ] - [ -0.0002462600000000, 0.0000851000000000, 0.0000000000000000 ] - [ -0.0016545100000000, -0.0005545500000000, 0.0000000000000000 ] - [ -0.0002445500000000, -0.0001829600000000, 0.0000000000000000 ] - [ -0.0003737100000000, 0.0001240100000000, 0.0000000000000000 ] - [ -0.0000423800000000, 0.0003993700000000, 0.0004026900000000 ] - [ -0.0002106900000000, -0.0000840400000000, 0.0003808600000000 ] - [ -0.0001397900000000, -0.0001755400000000, -0.0001859200000000 ] - [ -0.0010305000000000, 0.0002924300000000, -0.0005775200000000 ] - [ -0.0000394200000000, -0.0002560500000000, -0.0001630600000000 ] - [ 0.0001192800000000, 0.0076269500000000, 0.0087939100000000 ] - [ -0.0015724400000000, -0.0001993300000000, 0.0007763600000000 ] - [ -0.0003502700000000, 0.0000766300000000, -0.0002799200000000 ] - [ -0.0002106900000000, -0.0000840400000000, -0.0003808600000000 ] - [ -0.0000423800000000, 0.0003993700000000, -0.0004026900000000 ] - [ -0.0010305000000000, 0.0002924300000000, 0.0005775200000000 ] - [ -0.0001397900000000, -0.0001755400000000, 0.0001859200000000 ] - [ 0.0038224700000000, -0.0027703300000000, 0.0000000000000000 ] - [ 0.0002149700000000, -0.0001536400000000, 0.0000000000000000 ] - [ -0.0002801400000000, 0.0002247100000000, 0.0000000000000000 ] - [ -0.0000056000000000, -0.0001664600000000, 0.0000000000000000 ] - [ -0.0000666800000000, -0.0004492600000000, 0.0000000000000000 ] - [ 0.0001420600000000, 0.0001683700000000, 0.0000000000000000 ] - [ -0.0007686900000000, -0.0001925100000000, 0.0000000000000000 ] - [ -0.0002924900000000, 0.0001726600000000, 0.0000000000000000 ] - [ -0.0006206600000000, 0.0025257400000000, 0.0000000000000000 ] - [ -0.0001550500000000, 0.0003992900000000, 0.0000000000000000 ] - [ -0.0004454400000000, -0.0001362300000000, 0.0000000000000000 ] - [ 0.0004908000000000, 0.0001239400000000, 0.0000000000000000 ] - [ 0.0001035200000000, 0.0009945900000000, 0.0000000000000000 ] - [ -0.0001854800000000, -0.0002647200000000, 0.0000000000000000 ] - [ -0.0006401700000000, 0.0006884500000000, 0.0000000000000000 ] - [ 0.0001751600000000, -0.0002040900000000, 0.0000000000000000 ] - [ 0.0000198700000000, 0.0002239100000000, -0.0000480700000000 ] - [ -0.0004528800000000, -0.0000032600000000, 0.0001841900000000 ] - [ 0.0007052100000000, -0.0000168000000000, 0.0003934100000000 ] - [ 0.0001002800000000, 0.0003917800000000, 0.0001959300000000 ] - [ -0.0003543700000000, -0.0000217200000000, 0.0000000000000000 ] - [ -0.0033686600000000, -0.0031064800000000, 0.0000000000000000 ] - [ -0.0000042800000000, 0.0000138100000000, 0.0000000000000000 ] - [ -0.0270603600000000, 0.0059377800000000, 0.0000000000000000 ] - [ -0.0191505500000000, 0.0016374700000000, 0.0000000000000000 ] - [ -0.0004017000000000, -0.0002573100000000, 0.0000000000000000 ] - [ 0.0004451700000000, -0.0018396700000000, 0.0000000000000000 ] - [ -0.0007127400000000, 0.0001268000000000, 0.0000000000000000 ] - [ -0.0001496200000000, 0.0001287000000000, 0.0000000000000000 ] - [ -0.0006025800000000, 0.0074006300000000, 0.0000000000000000 ] - [ 0.0036556500000000, -0.0009522700000000, 0.0000000000000000 ] - [ 0.0004952100000000, 0.0000664700000000, 0.0000000000000000 ] - [ 0.0005156800000000, -0.0006124900000000, 0.0000000000000000 ] - [ 0.0002856700000000, -0.0000537200000000, 0.0000000000000000 ] - [ 0.0005306700000000, -0.0001980900000000, 0.0000000000000000 ] - [ 0.0078447000000000, 0.0027178100000000, 0.0000000000000000 ] - [ 0.0001208400000000, 0.0002077900000000, 0.0000000000000000 ] - [ 0.0022644300000000, -0.0002988900000000, 0.0000000000000000 ] - [ 0.0005728700000000, 0.0017410200000000, 0.0000000000000000 ] - [ 0.0001783400000000, 0.0000980200000000, 0.0000000000000000 ] - [ -0.0001780400000000, -0.0000321100000000, 0.0000444400000000 ] - [ 0.0005383100000000, 0.0000956400000000, 0.0000537900000000 ] - [ 0.0003893800000000, -0.0000844700000000, 0.0000525600000000 ] - [ -0.0015707100000000, 0.0009057500000000, 0.0003688100000000 ] - [ 0.0002072900000000, 0.0000438900000000, -0.0001219000000000 ] - [ 0.0015395400000000, 0.0003696300000000, -0.0008900900000000 ] - [ -0.0008056900000000, -0.0003028400000000, 0.0000012400000000 ] - [ -0.0011806900000000, 0.0005968700000000, -0.0003355500000000 ] - [ 0.0001273900000000, -0.0008337600000000, 0.0007459400000000 ] - [ 0.0001273900000000, -0.0008337600000000, -0.0007459400000000 ] - [ 0.0015395400000000, 0.0003696300000000, 0.0008900900000000 ] - [ -0.0008056900000000, -0.0003028400000000, -0.0000012400000000 ] - [ -0.0011806900000000, 0.0005968700000000, 0.0003355500000000 ] - [ 0.0002072900000000, 0.0000438900000000, 0.0001219000000000 ] - [ -0.0015707100000000, 0.0009057500000000, -0.0003688100000000 ] - [ -0.0001780400000000, -0.0000321100000000, -0.0000444400000000 ] - [ 0.0005383100000000, 0.0000956400000000, -0.0000537900000000 ] - [ 0.0003893800000000, -0.0000844700000000, -0.0000525600000000 ] - [ 0.0007025800000000, -0.0004348700000000, 0.0007591000000000 ] - [ 0.0007025800000000, -0.0004348700000000, -0.0007591000000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001168100000000, 0.0001168100000000, -0.0003769900000000 ] - [ 0.0003986900000000, 0.0003986900000000, 0.0002252300000000 ] - [ -0.0002541600000000, -0.0002541600000000, 0.0003199200000000 ] - [ -0.0002086600000000, -0.0002086600000000, -0.0003879100000000 ] - [ 0.0000083100000000, 0.0000083100000000, -0.0530118200000000 ] - [ -0.0000334100000000, 0.0000336500000000, 0.0002635800000000 ] - [ 0.0000343500000000, -0.0000347000000000, -0.0003063900000000 ] - [ 0.0000340600000000, 0.0000340600000000, 0.0005588500000000 ] - [ -0.0001501600000000, 0.0003295800000000, 0.0011042900000000 ] - [ -0.0111719500000000, 0.0059443900000000, 0.0081661000000000 ] - [ 0.0002607000000000, -0.0003054100000000, -0.0007620400000000 ] - [ -0.0001978500000000, -0.0000970600000000, 0.0002392000000000 ] - [ 0.0001248400000000, -0.0003276100000000, -0.0000399500000000 ] - [ -0.0002900600000000, -0.0000248400000000, -0.0000422400000000 ] - [ -0.0000712900000000, 0.0002696100000000, 0.0000420500000000 ] - [ 0.0001101700000000, 0.0002811500000000, 0.0005344000000000 ] - [ 0.0112198600000000, -0.0064772400000000, 0.0076907900000000 ] - [ 0.0002811500000000, 0.0001101700000000, 0.0005344000000000 ] - [ -0.0002393300000000, 0.0002291000000000, 0.0008059100000000 ] - [ 0.0001795400000000, 0.0001731100000000, -0.0001910100000000 ] - [ 0.0001586500000000, 0.0001747000000000, 0.0002249200000000 ] - [ 0.0001742600000000, -0.0001574700000000, -0.0006446300000000 ] - [ -0.0001748200000000, 0.0001598100000000, 0.0004659800000000 ] - [ -0.0001629500000000, -0.0001770100000000, -0.0003018200000000 ] - [ -0.0001752200000000, -0.0001593600000000, 0.0003490000000000 ] - [ 0.0001440300000000, 0.0001486800000000, -0.0025063600000000 ] - [ 0.0001598100000000, -0.0001748200000000, 0.0004659800000000 ] - [ -0.0001574700000000, 0.0001742600000000, -0.0006446300000000 ] - [ -0.0003345200000000, -0.0001526000000000, 0.0002459000000000 ] - [ -0.0001358900000000, 0.0003318600000000, -0.0021734700000000 ] - [ 0.0001533600000000, -0.0003340900000000, 0.0004283900000000 ] - [ 0.0003348300000000, 0.0001526100000000, -0.0002728700000000 ] - [ 0.0001515700000000, 0.0003349500000000, 0.0003080600000000 ] - [ -0.0001555200000000, -0.0003319400000000, -0.0012013900000000 ] - [ -0.0003340900000000, 0.0001533600000000, 0.0004283900000000 ] - [ 0.0003318600000000, -0.0001358900000000, -0.0021734700000000 ] - [ -0.0000970600000000, -0.0001978500000000, 0.0002392000000000 ] - [ 0.0059443900000000, -0.0111719500000000, 0.0081661000000000 ] - [ 0.0002631100000000, -0.0000018600000000, 0.0000295600000000 ] - [ 0.0001731100000000, 0.0001795400000000, -0.0001910100000000 ] - [ 0.0002512500000000, 0.0002512500000000, -0.0012617100000000 ] - [ 0.0002094200000000, 0.0002094200000000, 0.0011837400000000 ] - [ -0.0001179900000000, -0.0001179900000000, 0.0011976700000000 ] - [ -0.0004015000000000, -0.0004015000000000, -0.0013511800000000 ] - [ -0.0000339400000000, -0.0000339400000000, 0.0001616900000000 ] - [ -0.0000347000000000, 0.0000343500000000, -0.0003063900000000 ] - [ 0.0000336500000000, -0.0000334100000000, 0.0002635800000000 ] - [ 0.0000330200000000, 0.0000330200000000, -0.0001721900000000 ] - [ -0.0000018600000000, 0.0002631100000000, 0.0000295600000000 ] - [ -0.0001074300000000, -0.0001480800000000, 0.0005251400000000 ] - [ 0.0002696100000000, -0.0000712900000000, 0.0000420500000000 ] - [ -0.0001111400000000, 0.0000074100000000, -0.0006095200000000 ] - [ 0.0002291000000000, -0.0002393300000000, 0.0008059100000000 ] - [ -0.0064772400000000, 0.0112198600000000, 0.0076907900000000 ] - [ -0.0003054100000000, 0.0002607000000000, -0.0007620400000000 ] - [ 0.0001733300000000, 0.0001327500000000, -0.0005397200000000 ] - [ -0.0000248400000000, -0.0002900600000000, -0.0000422400000000 ] - [ 0.0001327500000000, 0.0001733300000000, -0.0005397200000000 ] - [ -0.0003276100000000, 0.0001248400000000, -0.0000399500000000 ] - [ 0.0001671900000000, -0.0000601700000000, 0.0006091300000000 ] - [ 0.0001486800000000, 0.0001440300000000, -0.0025063600000000 ] - [ 0.0001751900000000, -0.0001594800000000, 0.0002252700000000 ] - [ -0.0001747100000000, 0.0001582300000000, -0.0002777900000000 ] - [ -0.0001593600000000, -0.0001752200000000, 0.0003490000000000 ] - [ -0.0001770100000000, -0.0001629500000000, -0.0003018200000000 ] - [ 0.0001747000000000, 0.0001586500000000, 0.0002249200000000 ] - [ 0.0001582300000000, -0.0001747100000000, -0.0002777900000000 ] - [ -0.0001594800000000, 0.0001751900000000, 0.0002252700000000 ] - [ -0.0003319400000000, -0.0001555200000000, -0.0012013900000000 ] - [ -0.0001527500000000, 0.0003340800000000, 0.0001865600000000 ] - [ 0.0001523500000000, -0.0003350600000000, -0.0002039400000000 ] - [ 0.0003349500000000, 0.0001515700000000, 0.0003080600000000 ] - [ 0.0001526100000000, 0.0003348300000000, -0.0002728700000000 ] - [ -0.0001526000000000, -0.0003345200000000, 0.0002459000000000 ] - [ -0.0003350600000000, 0.0001523500000000, -0.0002039400000000 ] - [ 0.0003340800000000, -0.0001527500000000, 0.0001865600000000 ] - [ 0.0000074100000000, -0.0001111400000000, -0.0006095200000000 ] - [ -0.0001480800000000, -0.0001074300000000, 0.0005251400000000 ] - [ 0.0003295800000000, -0.0001501600000000, 0.0011042900000000 ] - [ -0.0000601700000000, 0.0001671900000000, 0.0006091300000000 ] - [ 0.0000877100000000, 0.0000548400000000, -0.0011982400000000 ] - [ -0.0000942200000000, -0.0000597100000000, 0.0014003400000000 ] - [ 0.0000562000000000, -0.0000895600000000, -0.0016799000000000 ] - [ -0.0001192300000000, 0.0000950700000000, 0.0160675500000000 ] - [ 0.0000950700000000, -0.0001192300000000, 0.0160675500000000 ] - [ -0.0000560900000000, -0.0000873900000000, -0.0007293600000000 ] - [ 0.0000540100000000, 0.0000913800000000, 0.0008962500000000 ] - [ -0.0000895600000000, 0.0000562000000000, -0.0016799000000000 ] - [ -0.0000006200000000, -0.0000006200000000, -0.0010667400000000 ] - [ 0.0000125700000000, 0.0000125700000000, 0.0017722800000000 ] - [ 0.0000913800000000, 0.0000540100000000, 0.0008962500000000 ] - [ -0.0000873900000000, -0.0000560900000000, -0.0007293600000000 ] - [ 0.0000572600000000, -0.0000857500000000, 0.0006634200000000 ] - [ -0.0000547500000000, 0.0000890900000000, -0.0005939200000000 ] - [ 0.0000890900000000, -0.0000547500000000, -0.0005939200000000 ] - [ -0.0000597100000000, -0.0000942200000000, 0.0014003400000000 ] - [ 0.0000548400000000, 0.0000877100000000, -0.0011982400000000 ] - [ -0.0000857500000000, 0.0000572600000000, 0.0006634200000000 ] - [ 0.0000007400000000, 0.0000007400000000, 0.0014813300000000 ] - [ 0.0000007400000000, 0.0000007400000000, -0.0009537200000000 ] - [ -0.0000375400000000, -0.0001664000000000, -0.0002466400000000 ] - [ -0.0001664000000000, -0.0000375400000000, -0.0002466400000000 ] - [ -0.0000761200000000, -0.0000761200000000, 0.0001104600000000 ] - [ -0.0003547100000000, -0.0003547100000000, 0.0012377400000000 ] - [ 0.0000716700000000, 0.0000716700000000, -0.0001453600000000 ] - [ 0.0005208300000000, 0.0002213400000000, 0.0001069400000000 ] - [ 0.0002213400000000, 0.0005208300000000, 0.0001069400000000 ] - [ 0.0003811100000000, 0.0003811100000000, -0.0017407800000000 ] - [ -0.0003186900000000, 0.0006107300000000, -0.0002869700000000 ] - [ 0.0003180500000000, -0.0006094400000000, -0.0002882900000000 ] - [ -0.0004748400000000, -0.0002672000000000, 0.0000735200000000 ] - [ -0.0002672000000000, -0.0004748400000000, 0.0000735200000000 ] - [ -0.0004280100000000, -0.0004280100000000, -0.0017038700000000 ] - [ -0.0000274200000000, -0.0000274200000000, -0.0001053600000000 ] - [ 0.0003596700000000, 0.0003596700000000, 0.0012599000000000 ] - [ 0.0000802500000000, 0.0001254000000000, -0.0002076400000000 ] - [ 0.0001254000000000, 0.0000802500000000, -0.0002076400000000 ] - [ 0.0000337500000000, 0.0000337500000000, 0.0000725200000000 ] - [ -0.0006094400000000, 0.0003180500000000, -0.0002882900000000 ] - [ 0.0006107300000000, -0.0003186900000000, -0.0002869700000000 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003803000000000, 0.0006156700000000, -0.0013634200000000 ] - [ -0.0001810700000000, -0.0000363400000000, 0.0007278100000000 ] - [ 0.0001686600000000, -0.0000067500000000, 0.0007746700000000 ] - [ 0.0004102500000000, 0.0001424300000000, -0.0006652800000000 ] - [ -0.0000198000000000, 0.0000488900000000, -0.0002163400000000 ] - [ 0.0000117800000000, 0.0002601100000000, 0.0000593200000000 ] - [ -0.0001331400000000, -0.0001444100000000, -0.0000058300000000 ] - [ 0.0082097500000000, -0.0077029700000000, 0.0112742900000000 ] - [ -0.0336832000000000, 0.0014832600000000, 0.0021495100000000 ] - [ 0.0000837400000000, -0.0002605800000000, 0.0003147100000000 ] - [ 0.0002708900000000, -0.0002504700000000, -0.0003959900000000 ] - [ -0.0002470500000000, 0.0005387200000000, 0.0002588700000000 ] - [ -0.0000602800000000, -0.0002467300000000, 0.0002986400000000 ] - [ -0.0000084900000000, 0.0000194700000000, -0.0004329900000000 ] - [ 0.0000640500000000, 0.0001937100000000, -0.0001846700000000 ] - [ 0.0004918400000000, -0.0008331300000000, 0.0007668000000000 ] - [ 0.0003581200000000, -0.0004796400000000, -0.0009691300000000 ] - [ -0.0017243600000000, 0.0001936900000000, -0.0003789000000000 ] - [ -0.0005800600000000, 0.0009116600000000, 0.0000767700000000 ] - [ 0.0002182700000000, -0.0001252800000000, 0.0002579700000000 ] - [ 0.0005476000000000, 0.0007369400000000, -0.0002279800000000 ] - [ -0.0002080800000000, 0.0000322800000000, -0.0000135700000000 ] - [ 0.0006308500000000, 0.0000862500000000, 0.0002788200000000 ] - [ 0.0001304300000000, -0.0001629200000000, 0.0000187800000000 ] - [ -0.0004280100000000, 0.0072690400000000, -0.0062500200000000 ] - [ 0.0004144400000000, 0.0002565000000000, -0.0000733800000000 ] - [ 0.0006443900000000, 0.0002765000000000, 0.0003238500000000 ] - [ -0.0003893700000000, -0.0000283200000000, -0.0002025000000000 ] - [ 0.0002069400000000, -0.0002202500000000, -0.0000947700000000 ] - [ -0.0007095300000000, 0.0002589500000000, 0.0000077800000000 ] - [ 0.0015350500000000, -0.0004145900000000, 0.0001706400000000 ] - [ 0.0003823100000000, 0.0000351400000000, 0.0001583000000000 ] - [ 0.0096951500000000, -0.0055036000000000, -0.0107595700000000 ] - [ 0.0003082900000000, -0.0004698900000000, -0.0000075300000000 ] - [ -0.0015483900000000, 0.0065979400000000, 0.0055846100000000 ] - [ 0.0003924600000000, -0.0002953900000000, -0.0001324200000000 ] - [ 0.0006214000000000, -0.0001908400000000, -0.0002753200000000 ] - [ -0.0003950100000000, 0.0000118800000000, 0.0003132600000000 ] - [ 0.0002565000000000, 0.0000331400000000, 0.0002854600000000 ] - [ -0.0002096000000000, 0.0002195800000000, 0.0002120900000000 ] - [ 0.0003757900000000, 0.0000442400000000, -0.0010146900000000 ] - [ 0.0010073700000000, 0.0007863600000000, 0.0012182300000000 ] - [ -0.0008244600000000, 0.0008928000000000, 0.0008839900000000 ] - [ -0.0005736900000000, -0.0001970900000000, -0.0006725400000000 ] - [ 0.0000745200000000, -0.0000439300000000, -0.0000667500000000 ] - [ 0.0000714900000000, 0.0001105300000000, 0.0001622400000000 ] - [ 0.0015395800000000, 0.0004340100000000, -0.0002373800000000 ] - [ 0.0001793900000000, -0.0000292600000000, 0.0000412100000000 ] - [ 0.0001836200000000, 0.0002072200000000, 0.0002768500000000 ] - [ -0.0001974000000000, -0.0004414800000000, 0.0002111200000000 ] - [ 0.0011548400000000, -0.0005424500000000, -0.0014705400000000 ] - [ 0.0001827800000000, 0.0002491200000000, 0.0003531300000000 ] - [ 0.0012680800000000, -0.0004293600000000, 0.0003084300000000 ] - [ -0.0007132600000000, 0.0003750200000000, -0.0010592900000000 ] - [ -0.0002552900000000, 0.0002167300000000, 0.0009140200000000 ] - [ 0.0004133800000000, -0.0000209200000000, -0.0000694800000000 ] - [ -0.0002321500000000, -0.0003093400000000, -0.0004371500000000 ] - [ 0.0002391800000000, 0.0002068600000000, -0.0002757300000000 ] - [ -0.0000684400000000, 0.0001247500000000, 0.0002208600000000 ] - [ 0.0015766200000000, -0.0009106300000000, 0.0005886300000000 ] - [ 0.0002669800000000, 0.0002658400000000, -0.0001118100000000 ] - [ 0.0004408700000000, 0.0000170400000000, 0.0000772100000000 ] - [ -0.0002835900000000, 0.0000896900000000, 0.0000391100000000 ] - [ -0.0016831900000000, -0.0007726000000000, 0.0000891200000000 ] - [ -0.0000484500000000, -0.0000848600000000, -0.0000385100000000 ] - [ -0.0000957000000000, 0.0003547600000000, -0.0000718800000000 ] - [ 0.0000178400000000, -0.0001317400000000, 0.0000628300000000 ] - [ 0.0009255400000000, -0.0001220400000000, -0.0000429200000000 ] - [ -0.0005598700000000, 0.0000591000000000, -0.0000203600000000 ] - [ 0.0002916700000000, 0.0004590000000000, -0.0000305100000000 ] - [ 0.0000376500000000, -0.0004113600000000, 0.0000906800000000 ] - [ 0.0005458800000000, -0.0003930300000000, 0.0001177300000000 ] - [ 0.0003149100000000, 0.0002699700000000, -0.0000303600000000 ] - [ -0.0010453500000000, 0.0001231400000000, -0.0000252000000000 ] - [ -0.0001922200000000, 0.0002718200000000, 0.0000509800000000 ] - [ 0.0003016500000000, -0.0014026800000000, -0.0001488500000000 ] - [ -0.0002296100000000, -0.0004887400000000, -0.0000577900000000 ] - [ 0.0001655200000000, 0.0002964600000000, 0.0001977700000000 ] - [ 0.0008062200000000, -0.0013586600000000, 0.0001247700000000 ] - [ 0.0000899100000000, 0.0002049900000000, 0.0002499100000000 ] - [ 0.0001804800000000, -0.0025597300000000, -0.0004096900000000 ] - [ -0.0001290200000000, 0.0002799000000000, 0.0002322200000000 ] - [ 0.0191056200000000, 0.0000905600000000, -0.0008872700000000 ] - [ -0.0006571300000000, 0.0001414500000000, 0.0005826200000000 ] - [ 0.0006234300000000, -0.0003788400000000, 0.0006020400000000 ] - [ -0.0006613100000000, -0.0000007200000000, -0.0000795800000000 ] - [ 0.0005101100000000, 0.0001511200000000, -0.0002437700000000 ] - [ -0.0017140000000000, 0.0048719500000000, -0.0009552300000000 ] - [ -0.0017822600000000, -0.0005012200000000, -0.0006868400000000 ] - [ -0.0005008300000000, -0.0000837100000000, 0.0002283700000000 ] - [ -0.0002902800000000, -0.0000631000000000, -0.0004128100000000 ] - [ -0.0051867200000000, 0.0026654900000000, 0.0009411100000000 ] - [ -0.0003659300000000, -0.0001436200000000, 0.0000009700000000 ] - [ 0.0008076900000000, 0.0006339000000000, 0.0002631400000000 ] - [ -0.0008800700000000, -0.0004993200000000, 0.0003699600000000 ] - [ 0.0005112600000000, -0.0002490500000000, -0.0008112000000000 ] - [ -0.0027416500000000, -0.0000343400000000, -0.0000584500000000 ] - [ -0.0003336600000000, 0.0001879400000000, -0.0002781400000000 ] - [ 0.0006677400000000, 0.0001301800000000, 0.0000561300000000 ] - [ 0.0017867700000000, -0.0029117600000000, 0.0003423800000000 ] - [ 0.0003126200000000, -0.0000278100000000, -0.0000585000000000 ] - [ -0.0002546700000000, -0.0002381300000000, 0.0006922100000000 ] - [ -0.0000072600000000, -0.0000484600000000, 0.0000884500000000 ] - [ 0.0003399300000000, 0.0000508900000000, -0.0000510600000000 ] - [ -0.0002542100000000, 0.0000908700000000, 0.0000533600000000 ] - [ -0.0002921000000000, -0.0000113200000000, 0.0001525600000000 ] - [ -0.0000619000000000, -0.0000376600000000, -0.0000527900000000 ] - [ -0.0003566200000000, -0.0002444000000000, -0.0007124100000000 ] - [ -0.0006649900000000, 0.0001961200000000, 0.0000889000000000 ] - [ -0.0002885300000000, 0.0000651600000000, -0.0000730400000000 ] - [ -0.0009965700000000, 0.0001725800000000, -0.0003031800000000 ] - [ -0.0000353000000000, -0.0002670000000000, 0.0001866800000000 ] - [ -0.0004395400000000, -0.0008103600000000, 0.0002410800000000 ] - [ -0.0004926600000000, 0.0000644900000000, -0.0000148400000000 ] - [ 0.0019236000000000, -0.0001924300000000, -0.0004691300000000 ] - [ 0.0005060000000000, 0.0000930100000000, 0.0000383600000000 ] - [ -0.0005536100000000, -0.0010439600000000, -0.0007744000000000 ] - [ -0.0000036400000000, -0.0001332700000000, -0.0002287200000000 ] - [ 0.0004296500000000, 0.0001288600000000, 0.0001742900000000 ] - [ 0.0016235700000000, -0.0003531600000000, 0.0001657900000000 ]- atom: 9 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003804100000000, -0.0006105100000000, -0.0002151800000000 ] - [ 0.0001818500000000, 0.0000368100000000, 0.0008455300000000 ] - [ -0.0001685500000000, 0.0000068500000000, 0.0007985800000000 ] - [ -0.0004118500000000, -0.0001427100000000, -0.0009071200000000 ] - [ -0.0000489200000000, -0.0001165900000000, 0.0002147300000000 ] - [ -0.0000824700000000, -0.0001949000000000, -0.0000583600000000 ] - [ 0.0002002000000000, 0.0000765500000000, 0.0000052200000000 ] - [ -0.0080993900000000, 0.0076944500000000, -0.0111170800000000 ] - [ 0.0337671900000000, -0.0009723800000000, -0.0013505000000000 ] - [ -0.0002159300000000, -0.0001767000000000, 0.0002522700000000 ] - [ 0.0001656900000000, 0.0001185700000000, -0.0001727600000000 ] - [ -0.0001947100000000, -0.0004142900000000, -0.0008344900000000 ] - [ 0.0001916400000000, -0.0001912800000000, 0.0002692600000000 ] - [ -0.0004281500000000, -0.0001510700000000, -0.0001344200000000 ] - [ -0.0001965500000000, 0.0002431200000000, -0.0003833700000000 ] - [ -0.0000561600000000, 0.0009638000000000, -0.0013333500000000 ] - [ -0.0004892300000000, 0.0000384800000000, 0.0003936000000000 ] - [ 0.0018559900000000, 0.0002443900000000, -0.0002145200000000 ] - [ 0.0001367900000000, -0.0007829900000000, 0.0004997500000000 ] - [ 0.0002191900000000, -0.0000065300000000, 0.0003100000000000 ] - [ -0.0002194100000000, -0.0003840600000000, 0.0002310700000000 ] - [ 0.0005581900000000, -0.0003516300000000, 0.0000118000000000 ] - [ -0.0009800900000000, 0.0002333300000000, -0.0002738100000000 ] - [ -0.0004479900000000, -0.0001863700000000, -0.0000204200000000 ] - [ 0.0001404000000000, -0.0075643800000000, 0.0062476300000000 ] - [ -0.0000649500000000, 0.0000627600000000, 0.0000718300000000 ] - [ -0.0003377900000000, -0.0006246200000000, -0.0003191300000000 ] - [ 0.0000704600000000, 0.0003778400000000, 0.0002011000000000 ] - [ -0.0008748300000000, -0.0000870200000000, 0.0000974400000000 ] - [ 0.0004041500000000, 0.0004095500000000, -0.0000090400000000 ] - [ -0.0012333600000000, -0.0002557700000000, -0.0001678500000000 ] - [ 0.0002866700000000, 0.0002706800000000, -0.0001592100000000 ] - [ -0.0094484100000000, 0.0062426500000000, 0.0109264800000000 ] - [ -0.0006134500000000, -0.0001991500000000, 0.0000058000000000 ] - [ 0.0008044300000000, -0.0063404300000000, -0.0056055300000000 ] - [ 0.0002752500000000, -0.0000111500000000, 0.0001312400000000 ] - [ -0.0004896000000000, -0.0002476600000000, -0.0002913400000000 ] - [ -0.0000429500000000, -0.0001438000000000, 0.0002532900000000 ] - [ 0.0001822500000000, 0.0000979400000000, 0.0002828600000000 ] - [ 0.0000785800000000, 0.0002183700000000, 0.0003537000000000 ] - [ -0.0003755000000000, -0.0000421100000000, -0.0005643300000000 ] - [ -0.0010024800000000, -0.0007777300000000, 0.0003636900000000 ] - [ 0.0008305200000000, -0.0008877800000000, 0.0006977500000000 ] - [ 0.0005739500000000, 0.0001955300000000, -0.0009027200000000 ] - [ -0.0001400800000000, -0.0000245600000000, 0.0000677900000000 ] - [ -0.0001383100000000, -0.0000425200000000, -0.0001640200000000 ] - [ -0.0014701600000000, -0.0005005700000000, 0.0002410400000000 ] - [ -0.0001108900000000, 0.0000963900000000, -0.0000415200000000 ] - [ -0.0000518800000000, 0.0002302500000000, 0.0002913400000000 ] - [ 0.0000677900000000, 0.0000029000000000, 0.0003593900000000 ] - [ -0.0007170000000000, 0.0004109800000000, 0.0009043000000000 ] - [ -0.0006218900000000, -0.0001192700000000, -0.0009268300000000 ] - [ -0.0011357100000000, -0.0000102500000000, 0.0002653000000000 ] - [ 0.0002718200000000, -0.0005054100000000, 0.0004864700000000 ] - [ 0.0001258600000000, 0.0002225000000000, -0.0014882500000000 ] - [ 0.0000261400000000, 0.0001523600000000, -0.0005000600000000 ] - [ 0.0001021500000000, -0.0001292300000000, -0.0001316700000000 ] - [ -0.0001074300000000, 0.0002299400000000, -0.0002942700000000 ] - [ -0.0003683200000000, 0.0000066600000000, 0.0003460800000000 ] - [ -0.0011402800000000, 0.0007844200000000, -0.0000139600000000 ] - [ 0.0000511300000000, 0.0000839200000000, 0.0001107700000000 ] - [ -0.0000920900000000, -0.0003348000000000, -0.0000758700000000 ] - [ -0.0000659200000000, 0.0002284900000000, -0.0000393800000000 ] - [ 0.0013584800000000, 0.0004260600000000, -0.0000892000000000 ] - [ -0.0003013500000000, -0.0002339200000000, 0.0000368400000000 ] - [ 0.0004465900000000, -0.0000349500000000, 0.0000729000000000 ] - [ 0.0003022400000000, -0.0002188600000000, -0.0000636200000000 ] - [ -0.0012431000000000, 0.0004724400000000, 0.0000450500000000 ] - [ -0.0001094000000000, -0.0003639200000000, 0.0000195800000000 ] - [ -0.0005974600000000, 0.0002088000000000, 0.0000315800000000 ] - [ 0.0002678600000000, -0.0002576600000000, -0.0000909000000000 ] - [ 0.0001211400000000, 0.0006977300000000, -0.0001165900000000 ] - [ -0.0000098000000000, 0.0003986100000000, 0.0000302400000000 ] - [ 0.0007439100000000, -0.0007981500000000, 0.0000259100000000 ] - [ -0.0004765800000000, 0.0000320600000000, -0.0000519500000000 ] - [ 0.0003699800000000, 0.0010989000000000, 0.0001496800000000 ] - [ 0.0003609700000000, 0.0000504700000000, -0.0005105200000000 ] - [ -0.0006028800000000, -0.0004313500000000, 0.0003744000000000 ] - [ -0.0003710300000000, 0.0014849400000000, 0.0004505700000000 ] - [ -0.0002225400000000, 0.0002324700000000, 0.0003200600000000 ] - [ 0.0000198400000000, 0.0027070100000000, 0.0004036300000000 ] - [ -0.0000464500000000, -0.0003904100000000, -0.0002303500000000 ] - [ -0.0189782100000000, -0.0002716400000000, 0.0004271100000000 ] - [ 0.0005479000000000, 0.0000356100000000, -0.0005755600000000 ] - [ -0.0004448500000000, 0.0002668600000000, -0.0005967300000000 ] - [ 0.0005543200000000, -0.0001758000000000, 0.0000770700000000 ] - [ -0.0003986000000000, 0.0000257600000000, 0.0002458400000000 ] - [ 0.0015540700000000, -0.0047661800000000, 0.0009517900000000 ] - [ 0.0017863800000000, 0.0004960800000000, 0.0006760900000000 ] - [ 0.0005009600000000, 0.0000817500000000, -0.0002222400000000 ] - [ 0.0004660600000000, 0.0001751000000000, 0.0004198400000000 ] - [ 0.0049998800000000, -0.0027781800000000, -0.0009504800000000 ] - [ 0.0004769700000000, -0.0000325300000000, 0.0000021900000000 ] - [ -0.0009263600000000, -0.0004556700000000, -0.0002649700000000 ] - [ 0.0010514400000000, 0.0003893300000000, -0.0003761000000000 ] - [ -0.0006239100000000, 0.0000707200000000, 0.0008171200000000 ] - [ 0.0028523200000000, 0.0002133200000000, 0.0000483800000000 ] - [ 0.0001550000000000, -0.0000775400000000, 0.0002808700000000 ] - [ -0.0006685900000000, -0.0001296700000000, -0.0000523800000000 ] - [ -0.0017918000000000, 0.0028741700000000, -0.0003440500000000 ] - [ -0.0002678900000000, -0.0000162300000000, 0.0000213400000000 ] - [ 0.0002059100000000, 0.0002813100000000, -0.0007273000000000 ] - [ -0.0000369900000000, 0.0000042700000000, -0.0000489200000000 ] - [ -0.0002955700000000, -0.0000087300000000, 0.0000934100000000 ] - [ 0.0002968700000000, -0.0000481500000000, -0.0000923100000000 ] - [ 0.0003352000000000, -0.0000319400000000, -0.0001125200000000 ] - [ 0.0000195500000000, 0.0000813000000000, 0.0000927200000000 ] - [ 0.0003179300000000, 0.0001998100000000, 0.0006756300000000 ] - [ 0.0006665300000000, -0.0001932900000000, -0.0000881800000000 ] - [ 0.0002886300000000, -0.0000654800000000, 0.0000734600000000 ] - [ 0.0010390100000000, -0.0002189200000000, 0.0002690500000000 ] - [ -0.0000064500000000, 0.0003076300000000, -0.0002245600000000 ] - [ 0.0005023500000000, 0.0007790800000000, -0.0002344700000000 ] - [ 0.0005344500000000, -0.0000227700000000, 0.0000533200000000 ] - [ -0.0018801100000000, 0.0002308500000000, 0.0004159400000000 ] - [ -0.0004606500000000, -0.0001373900000000, -0.0000018900000000 ] - [ 0.0004472800000000, 0.0010610200000000, 0.0007952000000000 ] - [ -0.0000413500000000, 0.0000917900000000, 0.0001901700000000 ] - [ -0.0004320100000000, -0.0001271300000000, -0.0001707800000000 ] - [ -0.0016220800000000, 0.0003609600000000, -0.0001771700000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000347100000000, 0.0009237600000000, -0.0018625000000000 ] - [ 0.0000580900000000, 0.0001008300000000, 0.0007969900000000 ] - [ 0.0000170000000000, -0.0000548400000000, 0.0007700000000000 ] - [ 0.0000988500000000, -0.0000611400000000, -0.0005849100000000 ] - [ -0.0000445400000000, -0.0005196000000000, 0.0001079700000000 ] - [ 0.0004106100000000, 0.0008469100000000, 0.0001088400000000 ] - [ 0.0002078600000000, 0.0003266100000000, -0.0000525500000000 ] - [ -0.0064165400000000, -0.0002199500000000, -0.0062134800000000 ] - [ 0.0013096200000000, -0.0367716600000000, -0.0004982700000000 ] - [ -0.0001075800000000, -0.0003282700000000, 0.0003528500000000 ] - [ 0.0000897200000000, 0.0003369600000000, -0.0001356500000000 ] - [ 0.0002454100000000, 0.0010022900000000, 0.0008782400000000 ] - [ 0.0000934000000000, -0.0000237500000000, 0.0002204400000000 ] - [ -0.0000977800000000, 0.0001450100000000, -0.0004307700000000 ] - [ -0.0000412000000000, 0.0004722600000000, -0.0002723900000000 ] - [ -0.0001206200000000, 0.0003441100000000, -0.0009451200000000 ] - [ -0.0003239000000000, -0.0004899300000000, -0.0003063500000000 ] - [ 0.0000402400000000, -0.0015377200000000, -0.0002304400000000 ] - [ 0.0006732500000000, 0.0014260500000000, 0.0000856900000000 ] - [ 0.0001817400000000, 0.0000849800000000, 0.0003184900000000 ] - [ 0.0012414800000000, 0.0009538800000000, -0.0002061900000000 ] - [ 0.0004462800000000, -0.0004261500000000, 0.0002062600000000 ] - [ -0.0000609400000000, -0.0003371900000000, 0.0000468900000000 ] - [ -0.0003139100000000, -0.0002683200000000, -0.0000818200000000 ] - [ 0.0062003500000000, 0.0083454900000000, -0.0111208600000000 ] - [ 0.0001112900000000, -0.0000663200000000, 0.0000025900000000 ] - [ 0.0015711000000000, -0.0001632500000000, 0.0001431300000000 ] - [ -0.0001899000000000, 0.0005295700000000, 0.0003149000000000 ] - [ -0.0001921600000000, -0.0002456900000000, -0.0000729400000000 ] - [ -0.0002114600000000, -0.0000312800000000, -0.0000860100000000 ] - [ -0.0006016000000000, -0.0005459400000000, -0.0001015200000000 ] - [ 0.0003296200000000, -0.0001577000000000, -0.0001319300000000 ] - [ -0.0058597600000000, -0.0006936500000000, 0.0049330100000000 ] - [ -0.0001489500000000, -0.0004016200000000, 0.0000487900000000 ] - [ 0.0062110800000000, 0.0101676800000000, 0.0122462100000000 ] - [ 0.0001719800000000, -0.0001437600000000, 0.0001307000000000 ] - [ 0.0000371800000000, -0.0004191100000000, -0.0003374000000000 ] - [ -0.0001467700000000, -0.0002416100000000, 0.0003075600000000 ] - [ 0.0001336400000000, 0.0001032200000000, 0.0002447300000000 ] - [ -0.0000667400000000, -0.0000330700000000, 0.0002598600000000 ] - [ 0.0000632700000000, -0.0000816300000000, -0.0008634000000000 ] - [ 0.0001313900000000, -0.0000312900000000, 0.0007029900000000 ] - [ 0.0004378000000000, 0.0018593800000000, 0.0009015500000000 ] - [ 0.0003144700000000, 0.0004737600000000, -0.0003281900000000 ] - [ -0.0002154700000000, 0.0005362700000000, 0.0000450000000000 ] - [ -0.0000715900000000, -0.0001649000000000, 0.0000200000000000 ] - [ -0.0003807400000000, -0.0007579500000000, -0.0000405600000000 ] - [ -0.0001018300000000, 0.0002689500000000, -0.0000719000000000 ] - [ 0.0000544600000000, 0.0003399400000000, 0.0002827500000000 ] - [ -0.0002889400000000, 0.0006275700000000, 0.0005719500000000 ] - [ -0.0002423900000000, -0.0000930500000000, 0.0002774500000000 ] - [ -0.0000896600000000, 0.0001193000000000, 0.0000842400000000 ] - [ 0.0002745500000000, -0.0005600600000000, 0.0002516400000000 ] - [ 0.0001906700000000, -0.0005585000000000, -0.0010116800000000 ] - [ -0.0000640500000000, -0.0006711900000000, -0.0002865200000000 ] - [ -0.0004187300000000, 0.0002604800000000, -0.0008366800000000 ] - [ -0.0001560300000000, 0.0001760600000000, -0.0000960300000000 ] - [ 0.0000543200000000, 0.0004038300000000, -0.0003014800000000 ] - [ -0.0001813800000000, 0.0000662100000000, 0.0002342200000000 ] - [ -0.0006693500000000, -0.0004261900000000, 0.0002804900000000 ] - [ 0.0002962300000000, 0.0001308000000000, -0.0000945200000000 ] - [ 0.0002526300000000, 0.0001470300000000, 0.0000336900000000 ] - [ -0.0002303600000000, 0.0006595100000000, -0.0000030400000000 ] - [ -0.0007293300000000, 0.0007314300000000, -0.0003607500000000 ] - [ -0.0001419000000000, -0.0000569900000000, -0.0000318500000000 ] - [ 0.0003482900000000, 0.0014966400000000, -0.0001017800000000 ] - [ 0.0002703700000000, -0.0001021500000000, 0.0000850500000000 ] - [ -0.0004182500000000, 0.0001871900000000, 0.0000883100000000 ] - [ -0.0002369600000000, -0.0001238500000000, -0.0002004400000000 ] - [ -0.0000640700000000, 0.0005619100000000, -0.0000188700000000 ] - [ 0.0001254600000000, -0.0001629300000000, -0.0002152800000000 ] - [ -0.0000373500000000, 0.0008670300000000, -0.0001127400000000 ] - [ 0.0000470400000000, 0.0004989300000000, 0.0000255600000000 ] - [ -0.0007748200000000, 0.0008733100000000, 0.0002436300000000 ] - [ -0.0002810400000000, 0.0003431000000000, 0.0000273200000000 ] - [ 0.0000108900000000, 0.0003196900000000, 0.0002086400000000 ] - [ 0.0003367700000000, 0.0005420400000000, -0.0007656800000000 ] - [ -0.0000424600000000, 0.0003193700000000, 0.0003118100000000 ] - [ -0.0009404200000000, 0.0006565300000000, 0.0002568600000000 ] - [ -0.0000519300000000, 0.0005536300000000, 0.0002826500000000 ] - [ -0.0025827400000000, -0.0049413600000000, -0.0009773800000000 ] - [ 0.0001486500000000, -0.0007720700000000, -0.0003029000000000 ] - [ 0.0001952400000000, 0.0187800800000000, 0.0006839000000000 ] - [ 0.0002449900000000, 0.0004999100000000, -0.0002222600000000 ] - [ -0.0001925100000000, 0.0007118200000000, 0.0005785200000000 ] - [ -0.0002329200000000, -0.0012339100000000, -0.0000108200000000 ] - [ -0.0000969500000000, -0.0006792800000000, 0.0006236800000000 ] - [ 0.0024331800000000, -0.0018433500000000, 0.0012016700000000 ] - [ -0.0006966100000000, 0.0001808400000000, -0.0001893900000000 ] - [ -0.0000132600000000, 0.0001679700000000, 0.0001168500000000 ] - [ 0.0000118500000000, 0.0000926400000000, -0.0002371900000000 ] - [ 0.0024692900000000, -0.0000647800000000, -0.0005352200000000 ] - [ 0.0001478100000000, -0.0005035900000000, 0.0000258000000000 ] - [ 0.0005483900000000, -0.0019941600000000, -0.0005420000000000 ] - [ -0.0006221200000000, -0.0010075100000000, 0.0001960300000000 ] - [ -0.0001907500000000, 0.0008797300000000, 0.0000572400000000 ] - [ 0.0003625600000000, 0.0010456700000000, 0.0001320400000000 ] - [ 0.0002904100000000, -0.0000129300000000, 0.0006532700000000 ] - [ -0.0003664500000000, -0.0005022700000000, -0.0005940300000000 ] - [ -0.0006979700000000, -0.0054955800000000, 0.0014615800000000 ] - [ 0.0001344000000000, -0.0006283600000000, 0.0001158400000000 ] - [ -0.0004515000000000, 0.0004674600000000, 0.0004753000000000 ] - [ -0.0000567900000000, -0.0002741300000000, 0.0000720600000000 ] - [ 0.0000428500000000, 0.0002169300000000, 0.0000993800000000 ] - [ 0.0000602700000000, -0.0001627900000000, -0.0001028800000000 ] - [ 0.0000477200000000, 0.0001718700000000, -0.0000120700000000 ] - [ -0.0001079600000000, -0.0001195900000000, -0.0000865400000000 ] - [ -0.0001412000000000, 0.0005995600000000, -0.0001571400000000 ] - [ 0.0001496800000000, -0.0001814300000000, -0.0001090900000000 ] - [ 0.0000567700000000, -0.0000825000000000, 0.0000778400000000 ] - [ 0.0000777100000000, 0.0004360100000000, 0.0000259400000000 ] - [ -0.0003154400000000, -0.0003191200000000, 0.0002241500000000 ] - [ -0.0002358400000000, 0.0014849400000000, 0.0001727000000000 ] - [ 0.0002289400000000, -0.0002944700000000, 0.0000153100000000 ] - [ -0.0005523300000000, 0.0016702100000000, 0.0006755200000000 ] - [ 0.0001923700000000, -0.0013436300000000, -0.0001638100000000 ] - [ -0.0012135400000000, 0.0009717200000000, -0.0005724700000000 ] - [ -0.0000571400000000, -0.0007175700000000, -0.0000857300000000 ] - [ 0.0001324300000000, 0.0000401700000000, -0.0004273600000000 ] - [ -0.0005012200000000, 0.0025995600000000, -0.0006838100000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000344400000000, -0.0009228600000000, 0.0002895200000000 ] - [ -0.0000576800000000, -0.0001006800000000, 0.0007746200000000 ] - [ -0.0000165400000000, 0.0000532900000000, 0.0008018600000000 ] - [ -0.0000993600000000, 0.0000584500000000, -0.0009886500000000 ] - [ -0.0000208700000000, 0.0004515100000000, -0.0001107100000000 ] - [ -0.0004769900000000, -0.0007800100000000, -0.0001076900000000 ] - [ -0.0001391400000000, -0.0003942600000000, 0.0000505800000000 ] - [ 0.0064606500000000, 0.0003682800000000, 0.0062070600000000 ] - [ -0.0011447900000000, 0.0372303900000000, 0.0014450800000000 ] - [ -0.0000239400000000, -0.0001092600000000, 0.0002118300000000 ] - [ 0.0003484900000000, -0.0004698800000000, -0.0004325400000000 ] - [ -0.0006827000000000, -0.0008719300000000, -0.0014447300000000 ] - [ 0.0000382200000000, -0.0004145600000000, 0.0003445100000000 ] - [ -0.0003399600000000, -0.0002769200000000, -0.0001361000000000 ] - [ -0.0000901600000000, -0.0000360900000000, -0.0002952800000000 ] - [ 0.0005546700000000, -0.0002061300000000, 0.0003711000000000 ] - [ 0.0001937100000000, 0.0000525700000000, -0.0002608300000000 ] - [ 0.0000907000000000, 0.0019731700000000, -0.0003617300000000 ] - [ -0.0011050400000000, -0.0012932600000000, 0.0004882100000000 ] - [ 0.0002562200000000, -0.0002171200000000, 0.0002471000000000 ] - [ -0.0009227800000000, -0.0006038200000000, 0.0002078000000000 ] - [ -0.0000976500000000, 0.0001061100000000, -0.0002091300000000 ] - [ -0.0002892000000000, 0.0006541300000000, -0.0000468200000000 ] - [ -0.0000070100000000, -0.0000834300000000, 0.0000797800000000 ] - [ -0.0066334100000000, -0.0087016700000000, 0.0112789700000000 ] - [ 0.0002385800000000, 0.0003845400000000, -0.0000031500000000 ] - [ -0.0012502800000000, -0.0001902300000000, -0.0001425900000000 ] - [ -0.0001291300000000, -0.0001814700000000, -0.0003178700000000 ] - [ -0.0004775900000000, -0.0000578600000000, 0.0000731700000000 ] - [ -0.0000937800000000, 0.0006980400000000, 0.0000834700000000 ] - [ 0.0009009200000000, -0.0001217000000000, 0.0001024500000000 ] - [ 0.0003380300000000, 0.0004601700000000, 0.0001292900000000 ] - [ 0.0062081800000000, 0.0012985500000000, -0.0049492500000000 ] - [ -0.0001562000000000, -0.0002675100000000, -0.0000496700000000 ] - [ -0.0068005200000000, -0.0098040600000000, -0.0120603200000000 ] - [ 0.0004977400000000, -0.0001617600000000, -0.0001324000000000 ] - [ 0.0000943200000000, -0.0000189000000000, -0.0002321200000000 ] - [ -0.0002899300000000, 0.0001081900000000, 0.0002564100000000 ] - [ 0.0003034700000000, 0.0000267000000000, 0.0003205300000000 ] - [ -0.0000652000000000, 0.0004694100000000, 0.0003035600000000 ] - [ -0.0000633100000000, 0.0000793800000000, -0.0007111800000000 ] - [ -0.0001323800000000, 0.0000276300000000, 0.0008703200000000 ] - [ -0.0004439900000000, -0.0018698800000000, 0.0006799600000000 ] - [ -0.0003158500000000, -0.0004755900000000, -0.0012481600000000 ] - [ 0.0001471600000000, -0.0006050100000000, -0.0000442100000000 ] - [ 0.0000029400000000, 0.0002313400000000, -0.0000213300000000 ] - [ 0.0004535200000000, 0.0006922200000000, 0.0000410800000000 ] - [ 0.0001682600000000, -0.0002016100000000, 0.0000703100000000 ] - [ 0.0000772000000000, 0.0000966200000000, 0.0002832400000000 ] - [ 0.0001552600000000, -0.0010639200000000, 0.0000009900000000 ] - [ 0.0006857400000000, -0.0000428700000000, -0.0008527700000000 ] - [ -0.0003483700000000, 0.0000118600000000, -0.0006512300000000 ] - [ -0.0001442000000000, 0.0001230300000000, 0.0003179200000000 ] - [ -0.0006241600000000, 0.0004242700000000, 0.0004419800000000 ] - [ -0.0000694100000000, 0.0011046800000000, -0.0002826600000000 ] - [ 0.0008488800000000, -0.0001290700000000, 0.0002634900000000 ] - [ 0.0000238400000000, -0.0006158400000000, -0.0004710000000000 ] - [ 0.0000771000000000, 0.0000323700000000, -0.0002667700000000 ] - [ -0.0002558000000000, 0.0000648900000000, 0.0003312200000000 ] - [ 0.0011089900000000, 0.0002884600000000, 0.0002966800000000 ] - [ 0.0000246000000000, 0.0002177500000000, 0.0000934900000000 ] - [ 0.0000975600000000, -0.0004689600000000, -0.0000340000000000 ] - [ -0.0001198300000000, -0.0003400700000000, 0.0000013100000000 ] - [ 0.0004139800000000, -0.0010761700000000, 0.0003637000000000 ] - [ -0.0002074900000000, -0.0002641700000000, 0.0000305500000000 ] - [ 0.0000016000000000, -0.0011784700000000, 0.0001044000000000 ] - [ 0.0000477300000000, -0.0002480400000000, -0.0000861400000000 ] - [ 0.0001005700000000, 0.0001595500000000, -0.0000882800000000 ] - [ -0.0004300800000000, -0.0001832300000000, 0.0001977100000000 ] - [ -0.0002412500000000, 0.0001057100000000, 0.0000189700000000 ] - [ 0.0001784700000000, -0.0005061700000000, 0.0002120500000000 ] - [ 0.0007053100000000, -0.0005603100000000, 0.0001135700000000 ] - [ 0.0002587800000000, 0.0001685400000000, -0.0000266700000000 ] - [ 0.0004698200000000, -0.0015443100000000, -0.0002413300000000 ] - [ -0.0003875400000000, -0.0000385400000000, -0.0000282100000000 ] - [ 0.0006564500000000, -0.0006352000000000, -0.0002067600000000 ] - [ -0.0002022100000000, -0.0009760000000000, 0.0001934500000000 ] - [ -0.0003952800000000, -0.0004512500000000, 0.0002567800000000 ] - [ 0.0013839200000000, -0.0005229500000000, 0.0003201300000000 ] - [ -0.0000790200000000, -0.0001168800000000, 0.0002856200000000 ] - [ 0.0027590100000000, 0.0050605300000000, 0.0009681700000000 ] - [ -0.0003276400000000, 0.0006598700000000, 0.0003056400000000 ] - [ -0.0000810000000000, -0.0189739900000000, -0.0011542800000000 ] - [ -0.0003589300000000, -0.0003252800000000, 0.0002236200000000 ] - [ 0.0003657600000000, -0.0008228300000000, -0.0005728700000000 ] - [ 0.0001209000000000, 0.0010552600000000, 0.0000079400000000 ] - [ 0.0002062300000000, 0.0008527300000000, -0.0006153000000000 ] - [ -0.0025986000000000, 0.0019160200000000, -0.0012135300000000 ] - [ 0.0006961600000000, -0.0001773700000000, 0.0001883400000000 ] - [ 0.0000129700000000, -0.0001678000000000, -0.0001157300000000 ] - [ 0.0001663200000000, 0.0000163600000000, 0.0002391500000000 ] - [ -0.0026789000000000, -0.0000271400000000, 0.0005273500000000 ] - [ -0.0000362600000000, 0.0003256200000000, -0.0000235600000000 ] - [ -0.0006558300000000, 0.0021740300000000, 0.0005334600000000 ] - [ 0.0007999200000000, 0.0008926800000000, -0.0001993600000000 ] - [ 0.0000823500000000, -0.0010555700000000, -0.0000519000000000 ] - [ -0.0002505500000000, -0.0008729100000000, -0.0001337000000000 ] - [ -0.0004625100000000, 0.0001239000000000, -0.0006446000000000 ] - [ 0.0003682700000000, 0.0005006300000000, 0.0005990500000000 ] - [ 0.0006982300000000, 0.0054838800000000, -0.0014776900000000 ] - [ -0.0000908900000000, 0.0005824100000000, -0.0001537700000000 ] - [ 0.0004061900000000, -0.0004285000000000, -0.0005102800000000 ] - [ 0.0000134600000000, 0.0002286800000000, -0.0000339500000000 ] - [ 0.0000003900000000, -0.0001757800000000, -0.0000573300000000 ] - [ -0.0000170000000000, 0.0002063800000000, 0.0000654100000000 ] - [ -0.0000040800000000, -0.0002159300000000, 0.0000518700000000 ] - [ 0.0000638600000000, 0.0001629000000000, 0.0001245400000000 ] - [ 0.0001000000000000, -0.0006414100000000, 0.0001233100000000 ] - [ -0.0001501300000000, 0.0001794900000000, 0.0001078500000000 ] - [ -0.0000566000000000, 0.0000802100000000, -0.0000769900000000 ] - [ -0.0000316700000000, -0.0004803400000000, -0.0000654100000000 ] - [ 0.0002688800000000, 0.0003620200000000, -0.0002614300000000 ] - [ 0.0001948000000000, -0.0015264600000000, -0.0001433000000000 ] - [ -0.0001833500000000, 0.0003381900000000, 0.0000196700000000 ] - [ 0.0006136000000000, -0.0016440900000000, -0.0007622400000000 ] - [ -0.0001508700000000, 0.0012989700000000, 0.0001993200000000 ] - [ 0.0011554100000000, -0.0009421400000000, 0.0006001400000000 ] - [ 0.0000156400000000, 0.0006710400000000, 0.0000479400000000 ] - [ -0.0001319800000000, -0.0000376800000000, 0.0004306900000000 ] - [ 0.0004513100000000, -0.0024784700000000, 0.0005902600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000598100000000, -0.0012352500000000, 0.0002040400000000 ] - [ 0.0000397800000000, -0.0000031400000000, 0.0015964800000000 ] - [ -0.0000195900000000, 0.0000229500000000, 0.0012717300000000 ] - [ 0.0002233500000000, 0.0001776100000000, -0.0008218800000000 ] - [ -0.0004703600000000, -0.0001456200000000, 0.0008205700000000 ] - [ 0.0001983800000000, 0.0003320100000000, -0.0003283900000000 ] - [ -0.0000502400000000, 0.0000600200000000, 0.0003272500000000 ] - [ 0.0138350200000000, -0.0090912400000000, 0.0079591400000000 ] - [ 0.0018583100000000, -0.0007729500000000, -0.1634930600000000 ] - [ -0.0000934100000000, -0.0002984300000000, 0.0010785400000000 ] - [ -0.0001389900000000, 0.0005745700000000, -0.0000894400000000 ] - [ 0.0003376900000000, 0.0012505600000000, 0.0007542700000000 ] - [ 0.0000772300000000, -0.0001658800000000, 0.0009744700000000 ] - [ -0.0003750600000000, -0.0002122000000000, -0.0002610300000000 ] - [ 0.0000369700000000, 0.0002158600000000, -0.0002684500000000 ] - [ 0.0008854900000000, -0.0009880600000000, 0.0008084400000000 ] - [ -0.0007416800000000, -0.0002491200000000, 0.0000994400000000 ] - [ 0.0001454000000000, 0.0001615800000000, 0.0042934000000000 ] - [ -0.0002211000000000, 0.0003599800000000, -0.0017620600000000 ] - [ 0.0001799900000000, -0.0000004900000000, 0.0009489700000000 ] - [ -0.0009736200000000, -0.0005980500000000, -0.0004919800000000 ] - [ 0.0004569100000000, 0.0000928300000000, 0.0009169200000000 ] - [ -0.0001553300000000, 0.0002123300000000, -0.0004592100000000 ] - [ -0.0000207300000000, -0.0001779900000000, 0.0002959700000000 ] - [ -0.0072097900000000, -0.0148021600000000, 0.0079739000000000 ] - [ 0.0000064700000000, 0.0000194400000000, 0.0003297300000000 ] - [ 0.0015858100000000, 0.0000446500000000, -0.0005211300000000 ] - [ -0.0001769600000000, 0.0007508800000000, 0.0009415300000000 ] - [ -0.0003539600000000, -0.0002755100000000, -0.0003004500000000 ] - [ -0.0001577500000000, 0.0001699600000000, 0.0008919000000000 ] - [ 0.0013331600000000, -0.0004689000000000, -0.0004510800000000 ] - [ 0.0006429100000000, -0.0001928600000000, 0.0005947900000000 ] - [ -0.0142697200000000, 0.0067151600000000, 0.0068812300000000 ] - [ -0.0002918100000000, -0.0002886000000000, 0.0003001500000000 ] - [ 0.0069742500000000, 0.0159882300000000, 0.0083072000000000 ] - [ 0.0000531500000000, -0.0000079400000000, 0.0005114100000000 ] - [ 0.0000548100000000, -0.0002806100000000, -0.0002429000000000 ] - [ -0.0002534000000000, -0.0000924300000000, 0.0013480700000000 ] - [ 0.0001901900000000, 0.0000635800000000, 0.0008844100000000 ] - [ 0.0000083900000000, 0.0002063000000000, 0.0014084400000000 ] - [ -0.0000723800000000, -0.0001394700000000, -0.0006263000000000 ] - [ -0.0002144600000000, -0.0003551800000000, -0.0000046200000000 ] - [ -0.0000078700000000, -0.0001791400000000, -0.0012975000000000 ] - [ 0.0007739600000000, 0.0008896700000000, -0.0002403400000000 ] - [ -0.0001556600000000, -0.0000349200000000, -0.0002582100000000 ] - [ 0.0004097500000000, 0.0002674100000000, 0.0005244000000000 ] - [ -0.0010171100000000, -0.0005141800000000, -0.0004810400000000 ] - [ 0.0001353900000000, -0.0000628900000000, 0.0002430900000000 ] - [ 0.0000554300000000, 0.0002275000000000, 0.0006535400000000 ] - [ 0.0000119500000000, -0.0005136100000000, -0.0008826100000000 ] - [ -0.0009342300000000, 0.0004840000000000, 0.0007539700000000 ] - [ -0.0000785100000000, 0.0001749400000000, -0.0000870300000000 ] - [ 0.0000844000000000, -0.0001941400000000, -0.0005818900000000 ] - [ -0.0009523900000000, -0.0008320500000000, 0.0011310800000000 ] - [ 0.0011329300000000, 0.0002301400000000, 0.0016331900000000 ] - [ 0.0007785800000000, -0.0001540300000000, 0.0001703100000000 ] - [ -0.0002156300000000, -0.0000404100000000, -0.0001865800000000 ] - [ 0.0000534400000000, 0.0002446100000000, -0.0002326800000000 ] - [ -0.0002634500000000, 0.0000362000000000, 0.0009497800000000 ] - [ 0.0000301400000000, 0.0001467100000000, -0.0017620800000000 ] - [ -0.0002403100000000, -0.0000694600000000, 0.0004483700000000 ] - [ 0.0002886000000000, -0.0000191200000000, -0.0002289200000000 ] - [ -0.0000807600000000, 0.0003198300000000, 0.0003883200000000 ] - [ 0.0002164000000000, -0.0014572100000000, -0.0005083400000000 ] - [ -0.0001926500000000, -0.0002073200000000, 0.0002060100000000 ] - [ 0.0000318600000000, -0.0001531300000000, -0.0004037000000000 ] - [ 0.0004403200000000, -0.0000788600000000, 0.0003567400000000 ] - [ -0.0004948000000000, 0.0003591100000000, -0.0003509000000000 ] - [ -0.0003303700000000, -0.0004920400000000, 0.0005298500000000 ] - [ -0.0001207200000000, 0.0003249100000000, -0.0001806200000000 ] - [ 0.0002541200000000, -0.0004318300000000, 0.0003871300000000 ] - [ 0.0006295800000000, -0.0002051400000000, -0.0003155900000000 ] - [ -0.0000360000000000, 0.0004742600000000, 0.0002301700000000 ] - [ -0.0007240200000000, 0.0006948300000000, -0.0004512400000000 ] - [ -0.0003122500000000, 0.0002267200000000, 0.0001922100000000 ] - [ 0.0001032800000000, 0.0009941500000000, -0.0004263200000000 ] - [ -0.0001638300000000, -0.0007084200000000, 0.0001692700000000 ] - [ -0.0002546200000000, 0.0000266600000000, -0.0003310100000000 ] - [ 0.0001933700000000, -0.0000975800000000, -0.0021864200000000 ] - [ -0.0000276500000000, 0.0002265700000000, -0.0002035700000000 ] - [ -0.0027533200000000, -0.0058628600000000, 0.0022247400000000 ] - [ 0.0005207400000000, -0.0008276100000000, -0.0013219900000000 ] - [ -0.0012301000000000, 0.0011490900000000, 0.1195558300000000 ] - [ 0.0008697700000000, 0.0001502500000000, -0.0015616400000000 ] - [ 0.0006314900000000, 0.0006989100000000, -0.0027593400000000 ] - [ -0.0004300600000000, -0.0000473600000000, 0.0006071500000000 ] - [ 0.0000507200000000, 0.0003065700000000, -0.0013201000000000 ] - [ -0.0035608400000000, 0.0053875300000000, 0.0022794700000000 ] - [ -0.0005679500000000, -0.0001611200000000, 0.0011180500000000 ] - [ 0.0002312400000000, 0.0002087200000000, -0.0008401800000000 ] - [ -0.0001972900000000, -0.0002309700000000, -0.0009302000000000 ] - [ 0.0055575000000000, -0.0027771500000000, 0.0021399100000000 ] - [ 0.0000983900000000, -0.0001403800000000, -0.0005434400000000 ] - [ 0.0004802500000000, -0.0006495100000000, 0.0012191200000000 ] - [ 0.0007113300000000, 0.0003064900000000, 0.0008134600000000 ] - [ -0.0009062100000000, 0.0000368400000000, -0.0031357400000000 ] - [ -0.0000093300000000, 0.0002081100000000, 0.0011744800000000 ] - [ -0.0005495100000000, 0.0003999800000000, -0.0012472500000000 ] - [ -0.0007583300000000, -0.0008107400000000, -0.0019264900000000 ] - [ 0.0005674500000000, 0.0062425800000000, 0.0022038400000000 ] - [ -0.0001003500000000, 0.0001644200000000, -0.0004005700000000 ] - [ 0.0009012800000000, 0.0004139400000000, -0.0011276500000000 ] - [ -0.0000087800000000, -0.0000043700000000, -0.0005048200000000 ] - [ -0.0000268700000000, 0.0003309900000000, -0.0015157900000000 ] - [ 0.0001158800000000, -0.0001369000000000, -0.0001827300000000 ] - [ 0.0001309100000000, -0.0000630400000000, -0.0006458000000000 ] - [ -0.0001314100000000, -0.0000479100000000, -0.0005629500000000 ] - [ -0.0009817700000000, -0.0002856400000000, -0.0010080300000000 ] - [ 0.0001712900000000, -0.0002028700000000, 0.0003689700000000 ] - [ -0.0000933200000000, 0.0001251200000000, -0.0003799400000000 ] - [ -0.0002501700000000, 0.0000872300000000, 0.0000841600000000 ] - [ 0.0002334500000000, 0.0002595700000000, 0.0001648200000000 ] - [ 0.0010821000000000, 0.0004982100000000, 0.0023467000000000 ] - [ -0.0000924600000000, 0.0000552700000000, 0.0004546500000000 ] - [ -0.0005697000000000, -0.0001472000000000, 0.0015619900000000 ] - [ 0.0000616200000000, -0.0001308100000000, 0.0008658400000000 ] - [ -0.0008504100000000, -0.0006783500000000, 0.0021528300000000 ] - [ -0.0002945700000000, -0.0000655900000000, 0.0001435800000000 ] - [ 0.0002134700000000, -0.0005466300000000, -0.0012010100000000 ] - [ -0.0000902700000000, 0.0003080400000000, 0.0016647800000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000602500000000, 0.0012347400000000, -0.0017837000000000 ] - [ -0.0000410700000000, 0.0000021000000000, -0.0000196500000000 ] - [ 0.0000202400000000, -0.0000226300000000, 0.0003073000000000 ] - [ -0.0002237500000000, -0.0001781700000000, -0.0007580900000000 ] - [ 0.0003989200000000, 0.0000723000000000, -0.0008229600000000 ] - [ -0.0002744400000000, -0.0002581800000000, 0.0003285400000000 ] - [ 0.0001254200000000, -0.0001375400000000, -0.0003269400000000 ] - [ -0.0136158900000000, 0.0090850200000000, -0.0078928500000000 ] - [ -0.0016451300000000, 0.0011969400000000, 0.1551882200000000 ] - [ -0.0000305300000000, -0.0001574200000000, -0.0005081200000000 ] - [ 0.0005993100000000, -0.0007074100000000, -0.0004812300000000 ] - [ -0.0007941100000000, -0.0011249000000000, -0.0013261600000000 ] - [ 0.0000479400000000, -0.0002904500000000, -0.0004032700000000 ] - [ -0.0000814400000000, 0.0000870000000000, -0.0003114800000000 ] - [ -0.0001623500000000, 0.0002401900000000, -0.0003040200000000 ] - [ -0.0004297800000000, 0.0011128200000000, -0.0013815400000000 ] - [ 0.0006226400000000, -0.0002049500000000, -0.0006671200000000 ] - [ -0.0000194100000000, 0.0002945000000000, -0.0048298200000000 ] - [ -0.0002367900000000, -0.0002418800000000, 0.0023349400000000 ] - [ 0.0002777600000000, -0.0001264900000000, -0.0003790100000000 ] - [ 0.0012700300000000, 0.0009472700000000, 0.0004912200000000 ] - [ -0.0001110400000000, -0.0003904700000000, -0.0009205900000000 ] - [ -0.0001942400000000, 0.0000838800000000, 0.0004592700000000 ] - [ -0.0002761200000000, -0.0001715200000000, -0.0002950900000000 ] - [ 0.0067813800000000, 0.0143634300000000, -0.0079051000000000 ] - [ 0.0003443400000000, 0.0002782100000000, -0.0003283100000000 ] - [ -0.0012899100000000, -0.0003953100000000, 0.0005202300000000 ] - [ -0.0001202000000000, -0.0004083000000000, -0.0009481000000000 ] - [ -0.0003436200000000, -0.0000387100000000, 0.0003006200000000 ] - [ -0.0001576400000000, 0.0005301900000000, -0.0008946800000000 ] - [ -0.0010169800000000, -0.0002286200000000, 0.0004505200000000 ] - [ 0.0000524800000000, 0.0005116600000000, -0.0005953300000000 ] - [ 0.0144554700000000, -0.0059592300000000, -0.0068292200000000 ] - [ -0.0000215400000000, -0.0004097300000000, -0.0002990800000000 ] - [ -0.0076014000000000, -0.0155170800000000, -0.0082384400000000 ] - [ 0.0006487100000000, -0.0003078000000000, -0.0005132500000000 ] - [ 0.0000708600000000, -0.0001758900000000, -0.0003304300000000 ] - [ -0.0002020900000000, -0.0000318400000000, -0.0007780800000000 ] - [ 0.0002660300000000, 0.0000621100000000, -0.0003125900000000 ] - [ -0.0001355200000000, 0.0002508700000000, -0.0008387300000000 ] - [ 0.0000726900000000, 0.0001386400000000, -0.0009491900000000 ] - [ 0.0002128800000000, 0.0003529900000000, 0.0015834900000000 ] - [ 0.0000096600000000, 0.0001891900000000, 0.0028775500000000 ] - [ -0.0007821700000000, -0.0008964600000000, -0.0013377000000000 ] - [ 0.0000803900000000, -0.0000403300000000, 0.0002589300000000 ] - [ -0.0004893700000000, -0.0001940700000000, -0.0005246600000000 ] - [ 0.0010938900000000, 0.0004387000000000, 0.0004799700000000 ] - [ -0.0000603100000000, 0.0001383000000000, -0.0002420100000000 ] - [ 0.0000702500000000, 0.0002289100000000, -0.0000814700000000 ] - [ -0.0001376400000000, 0.0000580700000000, 0.0014589600000000 ] - [ 0.0013903100000000, -0.0006095400000000, -0.0013264400000000 ] - [ -0.0003777400000000, -0.0000489600000000, -0.0004787700000000 ] - [ 0.0000413900000000, -0.0002612400000000, 0.0011546500000000 ] - [ 0.0005018400000000, 0.0007144700000000, -0.0017064100000000 ] - [ -0.0012722000000000, 0.0002274500000000, -0.0022159500000000 ] - [ -0.0003232200000000, 0.0002794000000000, -0.0007403900000000 ] - [ 0.0000903700000000, -0.0004166800000000, -0.0003862900000000 ] - [ 0.0000723300000000, 0.0002112400000000, -0.0003372500000000 ] - [ -0.0001931000000000, 0.0000888000000000, -0.0003782600000000 ] - [ 0.0004322000000000, -0.0002764700000000, 0.0023348600000000 ] - [ 0.0005399300000000, 0.0004205800000000, -0.0004479400000000 ] - [ 0.0000604700000000, -0.0002784700000000, 0.0002290400000000 ] - [ -0.0002695000000000, -0.0000262100000000, -0.0003877300000000 ] - [ -0.0005138200000000, 0.0011108800000000, 0.0005060400000000 ] - [ -0.0001563700000000, -0.0000893800000000, -0.0002055600000000 ] - [ 0.0003180300000000, 0.0004511200000000, 0.0004041000000000 ] - [ -0.0001473400000000, -0.0002710900000000, -0.0003558800000000 ] - [ 0.0001993900000000, -0.0000109200000000, 0.0003502100000000 ] - [ -0.0003681300000000, 0.0001794600000000, -0.0005298500000000 ] - [ -0.0001942500000000, 0.0003730900000000, 0.0001812500000000 ] - [ 0.0000601100000000, -0.0002661200000000, -0.0003862100000000 ] - [ 0.0000672800000000, 0.0005215400000000, 0.0003158000000000 ] - [ 0.0003539000000000, 0.0002219700000000, -0.0002294800000000 ] - [ 0.0004090000000000, -0.0013940800000000, 0.0004509700000000 ] - [ -0.0003855500000000, 0.0000881900000000, -0.0001909200000000 ] - [ 0.0005950700000000, -0.0013115100000000, 0.0004260200000000 ] - [ 0.0002894500000000, 0.0002512700000000, -0.0007390700000000 ] - [ -0.0002006300000000, -0.0001506300000000, 0.0009042600000000 ] - [ 0.0002574300000000, 0.0002293100000000, 0.0027644800000000 ] - [ -0.0000979000000000, 0.0002298500000000, 0.0007776900000000 ] - [ 0.0029642600000000, 0.0059820000000000, -0.0022109900000000 ] - [ -0.0007355600000000, 0.0007266800000000, 0.0013291900000000 ] - [ 0.0012103600000000, -0.0012627200000000, -0.1109030700000000 ] - [ -0.0009902600000000, 0.0000549500000000, 0.0015648900000000 ] - [ -0.0004274700000000, -0.0008175000000000, 0.0027687700000000 ] - [ 0.0003206300000000, -0.0001605400000000, -0.0006058300000000 ] - [ 0.0000609500000000, -0.0000977300000000, 0.0013219800000000 ] - [ 0.0033642200000000, -0.0052829900000000, -0.0022647500000000 ] - [ 0.0005698800000000, 0.0001632600000000, -0.0011132800000000 ] - [ -0.0002337300000000, -0.0002099400000000, 0.0008395800000000 ] - [ 0.0004078800000000, 0.0003428100000000, 0.0009294500000000 ] - [ -0.0057745300000000, 0.0026722900000000, -0.0021271400000000 ] - [ 0.0000102500000000, -0.0000667200000000, 0.0005448600000000 ] - [ -0.0005917100000000, 0.0008601400000000, -0.0012188100000000 ] - [ -0.0005047200000000, -0.0004190700000000, -0.0008110500000000 ] - [ 0.0008049500000000, -0.0002484200000000, 0.0031491100000000 ] - [ 0.0001183600000000, -0.0000021700000000, -0.0011691200000000 ] - [ 0.0003439100000000, -0.0002919400000000, 0.0012489000000000 ] - [ 0.0007682000000000, 0.0008185400000000, 0.0019348600000000 ] - [ -0.0005740900000000, -0.0062529900000000, -0.0021875300000000 ] - [ 0.0001524500000000, -0.0002166600000000, 0.0004127100000000 ] - [ -0.0009523300000000, -0.0003618300000000, 0.0011399500000000 ] - [ -0.0000425000000000, -0.0000472100000000, 0.0004991200000000 ] - [ 0.0000781600000000, -0.0002783900000000, 0.0015119900000000 ] - [ -0.0000638300000000, 0.0001891500000000, 0.0001936600000000 ] - [ -0.0000785300000000, 0.0000107700000000, 0.0006400200000000 ] - [ 0.0000789900000000, 0.0000999500000000, 0.0005571400000000 ] - [ 0.0009283900000000, 0.0002327700000000, 0.0010208200000000 ] - [ -0.0001737800000000, 0.0002023400000000, -0.0003713900000000 ] - [ 0.0000928200000000, -0.0001250900000000, 0.0003828600000000 ] - [ 0.0003031400000000, -0.0001392300000000, -0.0000791600000000 ] - [ -0.0002865700000000, -0.0002068400000000, -0.0001585600000000 ] - [ -0.0011235400000000, -0.0005491900000000, -0.0023690000000000 ] - [ 0.0001449800000000, -0.0000020600000000, -0.0004639700000000 ] - [ 0.0006808900000000, 0.0001153900000000, -0.0016895000000000 ] - [ -0.0000084100000000, 0.0000790700000000, -0.0008785100000000 ] - [ 0.0007868700000000, 0.0007239800000000, -0.0021763700000000 ] - [ 0.0002443400000000, 0.0000132200000000, -0.0001366800000000 ] - [ -0.0002127000000000, 0.0005450500000000, 0.0012042500000000 ] - [ 0.0000735900000000, -0.0002630400000000, -0.0016981000000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0125964500000000, -0.0001267700000000, 0.0155851400000000 ] - [ -0.0003336300000000, -0.0001477800000000, 0.0014132000000000 ] - [ 0.0001731000000000, -0.0000067000000000, 0.0007417100000000 ] - [ 0.0003628000000000, 0.0001675400000000, -0.0008880400000000 ] - [ 0.0002466900000000, -0.0000472500000000, 0.0000000000000000 ] - [ 0.0008974600000000, 0.0001040100000000, 0.0000000000000000 ] - [ 0.0001727300000000, -0.0000315400000000, 0.0000000000000000 ] - [ 0.0017604700000000, 0.0003256900000000, 0.0000000000000000 ] - [ 0.0004455400000000, 0.0013125600000000, -0.0008389700000000 ] - [ 0.0002313100000000, -0.0003820800000000, 0.0001588400000000 ] - [ 0.0007317000000000, 0.0000065300000000, -0.0004599700000000 ] - [ 0.0000818400000000, -0.0001135100000000, -0.0001561200000000 ] - [ -0.0000799500000000, -0.0003396600000000, 0.0005803700000000 ] - [ 0.0082782600000000, 0.0073090300000000, -0.0147907600000000 ] - [ 0.0010275900000000, 0.0004871400000000, -0.0006320500000000 ] - [ 0.0015709200000000, 0.0002577600000000, 0.0000180700000000 ] - [ 0.0002313100000000, -0.0003820800000000, -0.0001588400000000 ] - [ 0.0004455400000000, 0.0013125600000000, 0.0008389700000000 ] - [ 0.0000818400000000, -0.0001135100000000, 0.0001561200000000 ] - [ 0.0007317000000000, 0.0000065300000000, 0.0004599700000000 ] - [ -0.1830313700000000, -0.0255666200000000, 0.0000000000000000 ] - [ -0.0000214600000000, 0.0000212700000000, 0.0000000000000000 ] - [ 0.0002846300000000, -0.0004947100000000, 0.0000000000000000 ] - [ -0.0001505600000000, -0.0001569300000000, 0.0000000000000000 ] - [ 0.0096755500000000, 0.0147688200000000, 0.0000000000000000 ] - [ 0.0002702200000000, 0.0001245000000000, 0.0000000000000000 ] - [ 0.0008801800000000, -0.0002544600000000, 0.0000000000000000 ] - [ 0.0000569400000000, 0.0000621900000000, 0.0000000000000000 ] - [ 0.0220684000000000, -0.0131653400000000, 0.0000000000000000 ] - [ -0.0002198300000000, 0.0004018400000000, 0.0000000000000000 ] - [ 0.0030944800000000, -0.0004457200000000, 0.0000000000000000 ] - [ 0.0001777000000000, 0.0002954000000000, 0.0000000000000000 ] - [ -0.0013616800000000, 0.0016527600000000, 0.0000000000000000 ] - [ -0.0000340400000000, -0.0004546900000000, 0.0000000000000000 ] - [ -0.0000113200000000, 0.0006107800000000, 0.0000000000000000 ] - [ 0.0006276100000000, -0.0000743400000000, 0.0000000000000000 ] - [ 0.0005569800000000, -0.0016347800000000, -0.0017169100000000 ] - [ -0.0001234900000000, 0.0000124500000000, 0.0003455000000000 ] - [ -0.0000007300000000, 0.0001603600000000, 0.0001563900000000 ] - [ -0.0002964500000000, 0.0002571600000000, 0.0003120100000000 ] - [ 0.0001731000000000, -0.0000067000000000, -0.0007417100000000 ] - [ 0.0003628000000000, 0.0001675400000000, 0.0008880400000000 ] - [ 0.0125964500000000, -0.0001267700000000, -0.0155851400000000 ] - [ -0.0003336300000000, -0.0001477800000000, -0.0014132000000000 ] - [ -0.0037233500000000, 0.0082163100000000, 0.0000000000000000 ] - [ -0.0003326400000000, -0.0001084300000000, 0.0000000000000000 ] - [ -0.0011638900000000, -0.0016458400000000, 0.0000000000000000 ] - [ -0.0001165400000000, 0.0001641700000000, 0.0000000000000000 ] - [ 0.0001731600000000, 0.0003641500000000, -0.0001044500000000 ] - [ -0.0015909000000000, -0.0007989800000000, -0.0000783300000000 ] - [ -0.0002715000000000, 0.0000101000000000, -0.0003497400000000 ] - [ -0.0004949800000000, -0.0001289000000000, -0.0000425400000000 ] - [ 0.0005569800000000, -0.0016347800000000, 0.0017169100000000 ] - [ -0.0001234900000000, 0.0000124500000000, -0.0003455000000000 ] - [ -0.0002964500000000, 0.0002571600000000, -0.0003120100000000 ] - [ -0.0000007300000000, 0.0001603600000000, -0.0001563900000000 ] - [ -0.0015909000000000, -0.0007989800000000, 0.0000783300000000 ] - [ 0.0001731600000000, 0.0003641500000000, 0.0001044500000000 ] - [ -0.0004949800000000, -0.0001289000000000, 0.0000425400000000 ] - [ -0.0002715000000000, 0.0000101000000000, 0.0003497400000000 ] - [ 0.0003919900000000, 0.0002201500000000, 0.0000000000000000 ] - [ 0.0006329100000000, 0.0004958300000000, 0.0000000000000000 ] - [ -0.0003939800000000, -0.0000201500000000, 0.0000000000000000 ] - [ 0.0045388500000000, 0.0002472400000000, 0.0000000000000000 ] - [ 0.0000026000000000, 0.0000218700000000, 0.0000000000000000 ] - [ 0.0067823600000000, -0.0143774300000000, 0.0000000000000000 ] - [ -0.0004007100000000, -0.0001757800000000, 0.0000000000000000 ] - [ -0.0002880900000000, 0.0002588000000000, 0.0000000000000000 ] - [ -0.0003130900000000, -0.0001937900000000, 0.0000000000000000 ] - [ 0.0038105700000000, 0.0026766200000000, 0.0000000000000000 ] - [ -0.0001743400000000, -0.0004117400000000, 0.0000000000000000 ] - [ 0.0019820700000000, -0.0004488000000000, 0.0000000000000000 ] - [ 0.0005880500000000, 0.0002625400000000, 0.0000000000000000 ] - [ 0.0002016200000000, -0.0015580200000000, 0.0000000000000000 ] - [ -0.0004316500000000, 0.0000909500000000, 0.0000000000000000 ] - [ -0.0003198100000000, 0.0002885400000000, 0.0000000000000000 ] - [ -0.0000799500000000, -0.0003396600000000, -0.0005803700000000 ] - [ 0.0082782600000000, 0.0073090300000000, 0.0147907600000000 ] - [ 0.0015709200000000, 0.0002577600000000, -0.0000180700000000 ] - [ 0.0010275900000000, 0.0004871400000000, 0.0006320500000000 ] - [ -0.0013171600000000, 0.0003430100000000, 0.0000000000000000 ] - [ -0.0008980300000000, 0.0000257800000000, 0.0000000000000000 ] - [ -0.0023584700000000, -0.0062831500000000, 0.0000000000000000 ] - [ -0.0006813600000000, 0.0002301900000000, 0.0000000000000000 ] - [ -0.0001515900000000, -0.0001675900000000, 0.0000000000000000 ] - [ -0.0043579900000000, -0.0012833800000000, 0.0000000000000000 ] - [ 0.0002940500000000, 0.0001973800000000, 0.0000000000000000 ] - [ -0.0058799400000000, -0.0007924700000000, 0.0000000000000000 ] - [ -0.0008575800000000, -0.0001393400000000, 0.0000000000000000 ] - [ -0.0003278400000000, -0.0000678800000000, 0.0000000000000000 ] - [ 0.0005974100000000, 0.0002461300000000, 0.0000000000000000 ] - [ 0.0020776900000000, -0.0000157300000000, 0.0000000000000000 ] - [ -0.0001846700000000, -0.0002859600000000, 0.0000000000000000 ] - [ 0.0079442300000000, 0.0039125200000000, 0.0000000000000000 ] - [ 0.0347239800000000, 0.0105731800000000, 0.0000000000000000 ] - [ 0.0005305900000000, -0.0002977300000000, 0.0000000000000000 ] - [ -0.0036169800000000, 0.0085343600000000, 0.0000000000000000 ] - [ 0.0003204500000000, -0.0001395200000000, 0.0000000000000000 ] - [ 0.0005633900000000, 0.0002243600000000, 0.0000000000000000 ] - [ 0.0598421900000000, 0.0007589400000000, 0.0000000000000000 ] - [ -0.0015785400000000, 0.0012604500000000, -0.0012146700000000 ] - [ 0.0033173300000000, -0.0004646700000000, -0.0007182200000000 ] - [ 0.0013492700000000, 0.0000608500000000, 0.0004560400000000 ] - [ -0.0004367600000000, -0.0003240500000000, -0.0006914800000000 ] - [ -0.0000503900000000, -0.0010185100000000, 0.0005309900000000 ] - [ 0.0001616400000000, 0.0000733100000000, 0.0002339500000000 ] - [ -0.0004824400000000, 0.0000456400000000, -0.0000397600000000 ] - [ -0.0007401100000000, -0.0000649500000000, 0.0000195100000000 ] - [ -0.0013258900000000, 0.0002269300000000, -0.0010030500000000 ] - [ -0.0013258900000000, 0.0002269300000000, 0.0010030500000000 ] - [ 0.0001616400000000, 0.0000733100000000, -0.0002339500000000 ] - [ -0.0004824400000000, 0.0000456400000000, 0.0000397600000000 ] - [ -0.0007401100000000, -0.0000649500000000, -0.0000195100000000 ] - [ -0.0000503900000000, -0.0010185100000000, -0.0005309900000000 ] - [ -0.0004367600000000, -0.0003240500000000, 0.0006914800000000 ] - [ -0.0015785400000000, 0.0012604500000000, 0.0012146700000000 ] - [ 0.0033173300000000, -0.0004646700000000, 0.0007182200000000 ] - [ 0.0013492700000000, 0.0000608500000000, -0.0004560400000000 ] - [ 0.0002887900000000, -0.0000864900000000, -0.0002077600000000 ] - [ 0.0002887900000000, -0.0000864900000000, 0.0002077600000000 ]- atom: 21 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0124663600000000, 0.0001207300000000, -0.0169202100000000 ] - [ 0.0003297700000000, 0.0001475500000000, 0.0001672100000000 ] - [ -0.0001677900000000, 0.0000056600000000, 0.0008351800000000 ] - [ -0.0003566900000000, -0.0001654200000000, -0.0006883000000000 ] - [ -0.0003135600000000, -0.0000243600000000, 0.0000000000000000 ] - [ -0.0009626200000000, -0.0000329500000000, 0.0000000000000000 ] - [ -0.0000988000000000, -0.0000399700000000, 0.0000000000000000 ] - [ -0.0016825300000000, -0.0002505100000000, 0.0000000000000000 ] - [ -0.0003185600000000, -0.0008609300000000, 0.0014029200000000 ] - [ -0.0003541500000000, -0.0000653900000000, 0.0004124200000000 ] - [ -0.0002789800000000, -0.0001348700000000, -0.0001121800000000 ] - [ -0.0005261100000000, 0.0002412200000000, -0.0004135900000000 ] - [ 0.0002076600000000, -0.0001083900000000, -0.0000075600000000 ] - [ -0.0087547600000000, -0.0075272200000000, 0.0143744800000000 ] - [ -0.0011492800000000, -0.0000410500000000, 0.0000637800000000 ] - [ -0.0011165100000000, -0.0001287500000000, -0.0005838200000000 ] - [ -0.0003541500000000, -0.0000653900000000, -0.0004124200000000 ] - [ -0.0003185600000000, -0.0008609300000000, -0.0014029200000000 ] - [ -0.0005261100000000, 0.0002412200000000, 0.0004135900000000 ] - [ -0.0002789800000000, -0.0001348700000000, 0.0001121800000000 ] - [ 0.1808272000000000, 0.0277963800000000, 0.0000000000000000 ] - [ 0.0003681700000000, -0.0003268000000000, 0.0000000000000000 ] - [ -0.0006295800000000, 0.0008063100000000, 0.0000000000000000 ] - [ -0.0001551600000000, -0.0001931200000000, 0.0000000000000000 ] - [ -0.0099089100000000, -0.0148677900000000, 0.0000000000000000 ] - [ 0.0000837600000000, 0.0001837900000000, 0.0000000000000000 ] - [ -0.0005644900000000, -0.0000954200000000, 0.0000000000000000 ] - [ -0.0003638800000000, 0.0002870500000000, 0.0000000000000000 ] - [ -0.0232986500000000, 0.0131248800000000, 0.0000000000000000 ] - [ -0.0000932200000000, 0.0002808100000000, 0.0000000000000000 ] - [ -0.0027918800000000, -0.0002326600000000, 0.0000000000000000 ] - [ 0.0005045600000000, 0.0000146100000000, 0.0000000000000000 ] - [ 0.0016591200000000, -0.0009631500000000, 0.0000000000000000 ] - [ -0.0002707700000000, -0.0002297400000000, 0.0000000000000000 ] - [ -0.0006703600000000, -0.0002987000000000, 0.0000000000000000 ] - [ 0.0000607300000000, -0.0002342600000000, 0.0000000000000000 ] - [ -0.0004235900000000, 0.0011962200000000, 0.0011596900000000 ] - [ -0.0003217900000000, -0.0001402300000000, 0.0002265800000000 ] - [ 0.0004461300000000, -0.0000316400000000, 0.0004134900000000 ] - [ 0.0001630700000000, 0.0001878000000000, 0.0002538500000000 ] - [ -0.0001677900000000, 0.0000056600000000, -0.0008351800000000 ] - [ -0.0003566900000000, -0.0001654200000000, 0.0006883000000000 ] - [ -0.0124663600000000, 0.0001207300000000, 0.0169202100000000 ] - [ 0.0003297700000000, 0.0001475500000000, -0.0001672100000000 ] - [ 0.0036845000000000, -0.0082194000000000, 0.0000000000000000 ] - [ 0.0002593000000000, 0.0001795700000000, 0.0000000000000000 ] - [ 0.0012454900000000, 0.0015754700000000, 0.0000000000000000 ] - [ 0.0001887200000000, -0.0000916800000000, 0.0000000000000000 ] - [ -0.0000414700000000, 0.0000831100000000, 0.0006738500000000 ] - [ 0.0014518000000000, 0.0003531800000000, 0.0006498400000000 ] - [ 0.0007167100000000, -0.0001401200000000, -0.0002195400000000 ] - [ 0.0000497300000000, 0.0002588600000000, -0.0005236600000000 ] - [ -0.0004235900000000, 0.0011962200000000, -0.0011596900000000 ] - [ -0.0003217900000000, -0.0001402300000000, -0.0002265800000000 ] - [ 0.0001630700000000, 0.0001878000000000, -0.0002538500000000 ] - [ 0.0004461300000000, -0.0000316400000000, -0.0004134900000000 ] - [ 0.0014518000000000, 0.0003531800000000, -0.0006498400000000 ] - [ -0.0000414700000000, 0.0000831100000000, -0.0006738500000000 ] - [ 0.0000497300000000, 0.0002588600000000, 0.0005236600000000 ] - [ 0.0007167100000000, -0.0001401200000000, 0.0002195400000000 ] - [ -0.0000782800000000, 0.0001301200000000, 0.0000000000000000 ] - [ -0.0002768300000000, -0.0008053800000000, 0.0000000000000000 ] - [ 0.0000426600000000, 0.0003281500000000, 0.0000000000000000 ] - [ -0.0048196300000000, -0.0005954100000000, 0.0000000000000000 ] - [ -0.0003481400000000, -0.0003291300000000, 0.0000000000000000 ] - [ -0.0063546400000000, 0.0145041700000000, 0.0000000000000000 ] - [ 0.0007035700000000, -0.0001727200000000, 0.0000000000000000 ] - [ -0.0000160400000000, 0.0000918000000000, 0.0000000000000000 ] - [ -0.0003690000000000, -0.0001165500000000, 0.0000000000000000 ] - [ -0.0041253300000000, -0.0020048800000000, 0.0000000000000000 ] - [ 0.0004795600000000, -0.0002736700000000, 0.0000000000000000 ] - [ -0.0012905800000000, 0.0007532300000000, 0.0000000000000000 ] - [ -0.0002706400000000, 0.0004196000000000, 0.0000000000000000 ] - [ -0.0005138200000000, 0.0008706800000000, 0.0000000000000000 ] - [ -0.0002500100000000, 0.0002201200000000, 0.0000000000000000 ] - [ 0.0009992100000000, -0.0005950500000000, 0.0000000000000000 ] - [ 0.0002076600000000, -0.0001083900000000, 0.0000075600000000 ] - [ -0.0087547600000000, -0.0075272200000000, -0.0143744800000000 ] - [ -0.0011165100000000, -0.0001287500000000, 0.0005838200000000 ] - [ -0.0011492800000000, -0.0000410500000000, -0.0000637800000000 ] - [ 0.0015046900000000, -0.0002314100000000, 0.0000000000000000 ] - [ 0.0006983700000000, -0.0001358300000000, 0.0000000000000000 ] - [ 0.0024742200000000, 0.0060674600000000, 0.0000000000000000 ] - [ 0.0005602500000000, -0.0000384600000000, 0.0000000000000000 ] - [ 0.0003424500000000, 0.0000567900000000, 0.0000000000000000 ] - [ 0.0042363600000000, 0.0011000200000000, 0.0000000000000000 ] - [ -0.0001767400000000, -0.0000044500000000, 0.0000000000000000 ] - [ 0.0056731900000000, 0.0009015900000000, 0.0000000000000000 ] - [ 0.0008465000000000, 0.0001359800000000, 0.0000000000000000 ] - [ 0.0003211200000000, 0.0000686100000000, 0.0000000000000000 ] - [ -0.0004008000000000, -0.0001361200000000, 0.0000000000000000 ] - [ -0.0022585400000000, -0.0000947900000000, 0.0000000000000000 ] - [ 0.0002909800000000, 0.0000928700000000, 0.0000000000000000 ] - [ -0.0079944900000000, -0.0037299700000000, 0.0000000000000000 ] - [ -0.0378361500000000, -0.0127002900000000, 0.0000000000000000 ] - [ -0.0006283200000000, 0.0001047500000000, 0.0000000000000000 ] - [ 0.0037230600000000, -0.0084023400000000, 0.0000000000000000 ] - [ -0.0005043200000000, 0.0002510200000000, 0.0000000000000000 ] - [ -0.0005519000000000, -0.0002246800000000, 0.0000000000000000 ] - [ -0.0541077900000000, -0.0007430200000000, 0.0000000000000000 ] - [ 0.0016242500000000, -0.0013022200000000, 0.0011940600000000 ] - [ -0.0033532700000000, 0.0005101900000000, 0.0007019900000000 ] - [ -0.0013919100000000, -0.0001094000000000, -0.0004378400000000 ] - [ 0.0004868400000000, 0.0003701900000000, 0.0007032900000000 ] - [ 0.0000967600000000, 0.0010662300000000, -0.0005442900000000 ] - [ -0.0001152500000000, -0.0001199500000000, -0.0002182300000000 ] - [ 0.0004323100000000, 0.0000029800000000, 0.0000534800000000 ] - [ 0.0006900500000000, 0.0000151500000000, -0.0000362800000000 ] - [ 0.0013235800000000, -0.0002262400000000, 0.0010078300000000 ] - [ 0.0013235800000000, -0.0002262400000000, -0.0010078300000000 ] - [ -0.0001152500000000, -0.0001199500000000, 0.0002182300000000 ] - [ 0.0004323100000000, 0.0000029800000000, -0.0000534800000000 ] - [ 0.0006900500000000, 0.0000151500000000, 0.0000362800000000 ] - [ 0.0000967600000000, 0.0010662300000000, 0.0005442900000000 ] - [ 0.0004868400000000, 0.0003701900000000, -0.0007032900000000 ] - [ 0.0016242500000000, -0.0013022200000000, -0.0011940600000000 ] - [ -0.0033532700000000, 0.0005101900000000, -0.0007019900000000 ] - [ -0.0013919100000000, -0.0001094000000000, 0.0004378400000000 ] - [ -0.0002828800000000, 0.0000871300000000, 0.0002072300000000 ] - [ -0.0002828800000000, 0.0000871300000000, -0.0002072300000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008185000000000, -0.0043263600000000, 0.0003438100000000 ] - [ -0.0000418800000000, -0.0003371300000000, 0.0008889700000000 ] - [ -0.0000696700000000, 0.0002255800000000, 0.0007681700000000 ] - [ 0.0001655000000000, 0.0003848500000000, -0.0007791000000000 ] - [ 0.0000213900000000, 0.0000004100000000, 0.0000000000000000 ] - [ -0.0000498800000000, 0.0001412200000000, 0.0000000000000000 ] - [ 0.0000308900000000, -0.0000723000000000, 0.0000000000000000 ] - [ 0.0011296100000000, -0.0000798800000000, 0.0000000000000000 ] - [ 0.0006285100000000, 0.0009982300000000, -0.0004910200000000 ] - [ -0.0000543600000000, -0.0003113700000000, 0.0002867000000000 ] - [ 0.0002736600000000, -0.0001737100000000, -0.0001896800000000 ] - [ -0.0002958700000000, 0.0003340200000000, -0.0003973200000000 ] - [ 0.0000224700000000, -0.0001452600000000, 0.0001881900000000 ] - [ 0.0061947700000000, -0.0003243200000000, -0.0072722600000000 ] - [ 0.0002307800000000, 0.0002327300000000, -0.0004684300000000 ] - [ 0.0003911000000000, -0.0002050900000000, -0.0001410800000000 ] - [ -0.0000543600000000, -0.0003113700000000, -0.0002867000000000 ] - [ 0.0006285100000000, 0.0009982300000000, 0.0004910200000000 ] - [ -0.0002958700000000, 0.0003340200000000, 0.0003973200000000 ] - [ 0.0002736600000000, -0.0001737100000000, 0.0001896800000000 ] - [ -0.0259212700000000, -0.0575855500000000, 0.0000000000000000 ] - [ 0.0002489900000000, -0.0003774000000000, 0.0000000000000000 ] - [ -0.0003691400000000, 0.0006134600000000, 0.0000000000000000 ] - [ -0.0001417500000000, 0.0000081600000000, 0.0000000000000000 ] - [ 0.0110734200000000, 0.0097019100000000, 0.0000000000000000 ] - [ 0.0001256400000000, 0.0002524000000000, 0.0000000000000000 ] - [ 0.0002389900000000, 0.0000696500000000, 0.0000000000000000 ] - [ -0.0000475500000000, 0.0000196600000000, 0.0000000000000000 ] - [ -0.0069536800000000, -0.0015331500000000, 0.0000000000000000 ] - [ 0.0000723600000000, 0.0004916800000000, 0.0000000000000000 ] - [ -0.0001285200000000, -0.0004665200000000, 0.0000000000000000 ] - [ 0.0001988700000000, 0.0005625200000000, 0.0000000000000000 ] - [ -0.0003229700000000, 0.0016120900000000, 0.0000000000000000 ] - [ -0.0002671200000000, -0.0003808500000000, 0.0000000000000000 ] - [ -0.0000193300000000, 0.0010418200000000, 0.0000000000000000 ] - [ 0.0003327800000000, -0.0003094400000000, 0.0000000000000000 ] - [ -0.0003857400000000, -0.0002068600000000, -0.0000644200000000 ] - [ -0.0001855100000000, 0.0000612600000000, 0.0003021600000000 ] - [ 0.0001550800000000, 0.0003068600000000, 0.0001163700000000 ] - [ 0.0001381700000000, 0.0005750400000000, 0.0008654100000000 ] - [ -0.0000696700000000, 0.0002255800000000, -0.0007681700000000 ] - [ 0.0001655000000000, 0.0003848500000000, 0.0007791000000000 ] - [ 0.0008185000000000, -0.0043263600000000, -0.0003438100000000 ] - [ -0.0000418800000000, -0.0003371300000000, -0.0008889700000000 ] - [ 0.0028235300000000, 0.0140975000000000, 0.0000000000000000 ] - [ -0.0001552000000000, -0.0000744400000000, 0.0000000000000000 ] - [ -0.0005804500000000, 0.0008915300000000, 0.0000000000000000 ] - [ 0.0000249800000000, 0.0001416700000000, 0.0000000000000000 ] - [ 0.0001570100000000, 0.0001752100000000, 0.0000401100000000 ] - [ -0.0006618100000000, 0.0006861800000000, 0.0015645500000000 ] - [ 0.0001041500000000, 0.0007410800000000, -0.0002633500000000 ] - [ -0.0004914400000000, -0.0003172200000000, -0.0005683200000000 ] - [ -0.0003857400000000, -0.0002068600000000, 0.0000644200000000 ] - [ -0.0001855100000000, 0.0000612600000000, -0.0003021600000000 ] - [ 0.0001381700000000, 0.0005750400000000, -0.0008654100000000 ] - [ 0.0001550800000000, 0.0003068600000000, -0.0001163700000000 ] - [ -0.0006618100000000, 0.0006861800000000, -0.0015645500000000 ] - [ 0.0001570100000000, 0.0001752100000000, -0.0000401100000000 ] - [ -0.0004914400000000, -0.0003172200000000, 0.0005683200000000 ] - [ 0.0001041500000000, 0.0007410800000000, 0.0002633500000000 ] - [ 0.0002040700000000, 0.0002823100000000, 0.0000000000000000 ] - [ 0.0003675500000000, 0.0002974800000000, 0.0000000000000000 ] - [ -0.0002482300000000, -0.0000330900000000, 0.0000000000000000 ] - [ 0.0002538000000000, -0.0011974600000000, 0.0000000000000000 ] - [ -0.0001255800000000, 0.0000154200000000, 0.0000000000000000 ] - [ -0.0095421200000000, 0.0066953200000000, 0.0000000000000000 ] - [ 0.0001620900000000, -0.0004325000000000, 0.0000000000000000 ] - [ -0.0002443600000000, 0.0008088800000000, 0.0000000000000000 ] - [ -0.0003739300000000, 0.0000360800000000, 0.0000000000000000 ] - [ 0.0017890100000000, 0.0004623800000000, 0.0000000000000000 ] - [ 0.0001261400000000, -0.0002380400000000, 0.0000000000000000 ] - [ 0.0007004200000000, -0.0003979800000000, 0.0000000000000000 ] - [ 0.0002519900000000, 0.0002648100000000, 0.0000000000000000 ] - [ -0.0010875700000000, 0.0007184200000000, 0.0000000000000000 ] - [ -0.0004363700000000, -0.0001833100000000, 0.0000000000000000 ] - [ 0.0004075900000000, 0.0018523300000000, 0.0000000000000000 ] - [ 0.0000224700000000, -0.0001452600000000, -0.0001881900000000 ] - [ 0.0061947700000000, -0.0003243200000000, 0.0072722600000000 ] - [ 0.0003911000000000, -0.0002050900000000, 0.0001410800000000 ] - [ 0.0002307800000000, 0.0002327300000000, 0.0004684300000000 ] - [ 0.0005835700000000, -0.0011681900000000, 0.0000000000000000 ] - [ -0.0002622000000000, 0.0002464100000000, 0.0000000000000000 ] - [ -0.0024996800000000, -0.0045660100000000, 0.0000000000000000 ] - [ -0.0000208900000000, 0.0002106400000000, 0.0000000000000000 ] - [ -0.0000829600000000, -0.0003979700000000, 0.0000000000000000 ] - [ -0.0013710500000000, -0.0002250600000000, 0.0000000000000000 ] - [ 0.0001418300000000, -0.0000162300000000, 0.0000000000000000 ] - [ -0.0007804100000000, 0.0012182800000000, 0.0000000000000000 ] - [ -0.0001806100000000, -0.0010936700000000, 0.0000000000000000 ] - [ 0.0000421000000000, -0.0003817400000000, 0.0000000000000000 ] - [ 0.0002891200000000, 0.0006450200000000, 0.0000000000000000 ] - [ 0.0002252200000000, -0.0031829100000000, 0.0000000000000000 ] - [ -0.0000321100000000, 0.0000061900000000, 0.0000000000000000 ] - [ 0.0035548300000000, -0.0059953900000000, 0.0000000000000000 ] - [ 0.0140501800000000, 0.0233119800000000, 0.0000000000000000 ] - [ -0.0001232500000000, -0.0003120200000000, 0.0000000000000000 ] - [ 0.0017675900000000, -0.0004750000000000, 0.0000000000000000 ] - [ -0.0000283400000000, -0.0005282300000000, 0.0000000000000000 ] - [ 0.0000341800000000, 0.0006042000000000, 0.0000000000000000 ] - [ -0.0036214300000000, 0.0161635300000000, 0.0000000000000000 ] - [ 0.0003184900000000, 0.0003522300000000, 0.0003854600000000 ] - [ 0.0005084600000000, 0.0015994100000000, 0.0003510900000000 ] - [ 0.0002994600000000, 0.0002961100000000, 0.0007778600000000 ] - [ -0.0002471400000000, 0.0001694700000000, -0.0002111500000000 ] - [ -0.0004382500000000, -0.0008342700000000, 0.0006216800000000 ] - [ 0.0002884400000000, -0.0003803300000000, -0.0001603900000000 ] - [ -0.0000854800000000, -0.0001137300000000, 0.0001265900000000 ] - [ -0.0001475900000000, -0.0002345000000000, -0.0000981300000000 ] - [ -0.0002589700000000, 0.0005080400000000, -0.0001854900000000 ] - [ -0.0002589700000000, 0.0005080400000000, 0.0001854900000000 ] - [ 0.0002884400000000, -0.0003803300000000, 0.0001603900000000 ] - [ -0.0000854800000000, -0.0001137300000000, -0.0001265900000000 ] - [ -0.0001475900000000, -0.0002345000000000, 0.0000981300000000 ] - [ -0.0004382500000000, -0.0008342700000000, -0.0006216800000000 ] - [ -0.0002471400000000, 0.0001694700000000, 0.0002111500000000 ] - [ 0.0003184900000000, 0.0003522300000000, -0.0003854600000000 ] - [ 0.0005084600000000, 0.0015994100000000, -0.0003510900000000 ] - [ 0.0002994600000000, 0.0002961100000000, -0.0007778600000000 ] - [ 0.0000417300000000, -0.0006266700000000, 0.0000660200000000 ] - [ 0.0000417300000000, -0.0006266700000000, -0.0000660200000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009067300000000, 0.0043112300000000, -0.0019984000000000 ] - [ 0.0000428300000000, 0.0003370200000000, 0.0006823600000000 ] - [ 0.0000687200000000, -0.0002237300000000, 0.0008064500000000 ] - [ -0.0001665600000000, -0.0003836900000000, -0.0007937600000000 ] - [ -0.0000884800000000, -0.0000669600000000, 0.0000000000000000 ] - [ -0.0000177400000000, -0.0000711000000000, 0.0000000000000000 ] - [ 0.0000362600000000, 0.0000068400000000, 0.0000000000000000 ] - [ -0.0010543700000000, 0.0001447600000000, 0.0000000000000000 ] - [ -0.0004932900000000, -0.0005581800000000, 0.0010539100000000 ] - [ -0.0000779200000000, -0.0001253200000000, 0.0002813300000000 ] - [ 0.0001630500000000, 0.0000430700000000, -0.0003770800000000 ] - [ -0.0001409400000000, -0.0001996700000000, -0.0001697100000000 ] - [ 0.0001095200000000, -0.0002896800000000, 0.0003793200000000 ] - [ -0.0066385400000000, 0.0002430200000000, 0.0067177900000000 ] - [ -0.0003636000000000, 0.0002066700000000, -0.0000987600000000 ] - [ 0.0000443200000000, 0.0003357000000000, -0.0004273800000000 ] - [ -0.0000779200000000, -0.0001253200000000, -0.0002813300000000 ] - [ -0.0004932900000000, -0.0005581800000000, -0.0010539100000000 ] - [ -0.0001409400000000, -0.0001996700000000, 0.0001697100000000 ] - [ 0.0001630500000000, 0.0000430700000000, 0.0003770800000000 ] - [ 0.0274109200000000, 0.0581023400000000, 0.0000000000000000 ] - [ 0.0001020000000000, 0.0000566400000000, 0.0000000000000000 ] - [ 0.0000179300000000, -0.0002939400000000, 0.0000000000000000 ] - [ -0.0001777300000000, -0.0003562500000000, 0.0000000000000000 ] - [ -0.0112129500000000, -0.0098851500000000, 0.0000000000000000 ] - [ 0.0002231200000000, 0.0000678400000000, 0.0000000000000000 ] - [ 0.0000797300000000, -0.0004176500000000, 0.0000000000000000 ] - [ -0.0002719000000000, 0.0003309100000000, 0.0000000000000000 ] - [ 0.0062828400000000, 0.0011784200000000, 0.0000000000000000 ] - [ -0.0003755600000000, 0.0001778700000000, 0.0000000000000000 ] - [ 0.0004347800000000, -0.0002026800000000, 0.0000000000000000 ] - [ 0.0004688600000000, -0.0002550600000000, 0.0000000000000000 ] - [ 0.0006288300000000, -0.0009398000000000, 0.0000000000000000 ] - [ -0.0000391000000000, -0.0002862400000000, 0.0000000000000000 ] - [ -0.0006468800000000, -0.0007336000000000, 0.0000000000000000 ] - [ 0.0003348500000000, 0.0000048000000000, 0.0000000000000000 ] - [ 0.0005152400000000, -0.0002326600000000, -0.0005050500000000 ] - [ -0.0002513700000000, -0.0001923400000000, 0.0002666100000000 ] - [ 0.0002823500000000, -0.0001732500000000, 0.0004530000000000 ] - [ -0.0002676300000000, -0.0001346500000000, -0.0002930100000000 ] - [ 0.0000687200000000, -0.0002237300000000, -0.0008064500000000 ] - [ -0.0001665600000000, -0.0003836900000000, 0.0007937600000000 ] - [ -0.0009067300000000, 0.0043112300000000, 0.0019984000000000 ] - [ 0.0000428300000000, 0.0003370200000000, -0.0006823600000000 ] - [ -0.0029913200000000, -0.0145049300000000, 0.0000000000000000 ] - [ 0.0000873200000000, 0.0001421100000000, 0.0000000000000000 ] - [ 0.0006394100000000, -0.0009540700000000, 0.0000000000000000 ] - [ 0.0000424900000000, -0.0000724200000000, 0.0000000000000000 ] - [ -0.0000252600000000, 0.0002637100000000, 0.0005280900000000 ] - [ 0.0005366200000000, -0.0011199300000000, -0.0010023600000000 ] - [ 0.0003324600000000, -0.0008704400000000, -0.0003024500000000 ] - [ 0.0000524200000000, 0.0004477400000000, -0.0000010300000000 ] - [ 0.0005152400000000, -0.0002326600000000, 0.0005050500000000 ] - [ -0.0002513700000000, -0.0001923400000000, -0.0002666100000000 ] - [ -0.0002676300000000, -0.0001346500000000, 0.0002930100000000 ] - [ 0.0002823500000000, -0.0001732500000000, -0.0004530000000000 ] - [ 0.0005366200000000, -0.0011199300000000, 0.0010023600000000 ] - [ -0.0000252600000000, 0.0002637100000000, -0.0005280900000000 ] - [ 0.0000524200000000, 0.0004477400000000, 0.0000010300000000 ] - [ 0.0003324600000000, -0.0008704400000000, 0.0003024500000000 ] - [ 0.0001149000000000, 0.0000686100000000, 0.0000000000000000 ] - [ -0.0000196700000000, -0.0006138700000000, 0.0000000000000000 ] - [ -0.0001015600000000, 0.0003540100000000, 0.0000000000000000 ] - [ -0.0005882300000000, 0.0008437400000000, 0.0000000000000000 ] - [ -0.0002239900000000, -0.0003330600000000, 0.0000000000000000 ] - [ 0.0100568900000000, -0.0064455700000000, 0.0000000000000000 ] - [ 0.0001588700000000, 0.0000826200000000, 0.0000000000000000 ] - [ -0.0000780500000000, -0.0004576400000000, 0.0000000000000000 ] - [ -0.0002942700000000, -0.0003391700000000, 0.0000000000000000 ] - [ -0.0020958100000000, 0.0002105600000000, 0.0000000000000000 ] - [ 0.0001791100000000, -0.0004286100000000, 0.0000000000000000 ] - [ -0.0000342600000000, 0.0007054000000000, 0.0000000000000000 ] - [ 0.0000523500000000, 0.0004048600000000, 0.0000000000000000 ] - [ 0.0007841300000000, -0.0013838400000000, 0.0000000000000000 ] - [ -0.0002321700000000, 0.0004881500000000, 0.0000000000000000 ] - [ 0.0002636700000000, -0.0021619900000000, 0.0000000000000000 ] - [ 0.0001095200000000, -0.0002896800000000, -0.0003793200000000 ] - [ -0.0066385400000000, 0.0002430200000000, -0.0067177900000000 ] - [ 0.0000443200000000, 0.0003357000000000, 0.0004273800000000 ] - [ -0.0003636000000000, 0.0002066700000000, 0.0000987600000000 ] - [ -0.0004086700000000, 0.0012759400000000, 0.0000000000000000 ] - [ 0.0000865700000000, -0.0003562600000000, 0.0000000000000000 ] - [ 0.0025979400000000, 0.0043781100000000, 0.0000000000000000 ] - [ -0.0000882800000000, -0.0000320400000000, 0.0000000000000000 ] - [ 0.0002581900000000, 0.0002879900000000, 0.0000000000000000 ] - [ 0.0012632500000000, 0.0000449500000000, 0.0000000000000000 ] - [ -0.0000312600000000, 0.0001917200000000, 0.0000000000000000 ] - [ 0.0006095500000000, -0.0010968300000000, 0.0000000000000000 ] - [ 0.0001852800000000, 0.0010944300000000, 0.0000000000000000 ] - [ -0.0000406600000000, 0.0003820000000000, 0.0000000000000000 ] - [ -0.0001119000000000, -0.0005299100000000, 0.0000000000000000 ] - [ -0.0003990200000000, 0.0030685500000000, 0.0000000000000000 ] - [ 0.0001435000000000, -0.0001819000000000, 0.0000000000000000 ] - [ -0.0037105600000000, 0.0061689800000000, 0.0000000000000000 ] - [ -0.0148250600000000, -0.0236511400000000, 0.0000000000000000 ] - [ 0.0000102700000000, 0.0001370500000000, 0.0000000000000000 ] - [ -0.0016494100000000, 0.0006737700000000, 0.0000000000000000 ] - [ -0.0001483500000000, 0.0006377500000000, 0.0000000000000000 ] - [ -0.0000357000000000, -0.0006007800000000, 0.0000000000000000 ] - [ 0.0033617100000000, -0.0160598200000000, 0.0000000000000000 ] - [ -0.0002693300000000, -0.0004019700000000, -0.0004212500000000 ] - [ -0.0005578600000000, -0.0015051000000000, -0.0003248800000000 ] - [ -0.0003442700000000, -0.0003408900000000, -0.0007370500000000 ] - [ 0.0002906800000000, -0.0001213300000000, 0.0002509100000000 ] - [ 0.0004842600000000, 0.0008777100000000, -0.0006649400000000 ] - [ -0.0002422600000000, 0.0003369300000000, 0.0001973900000000 ] - [ 0.0000425700000000, 0.0001572400000000, -0.0000885300000000 ] - [ 0.0001038000000000, 0.0001926900000000, 0.0000593000000000 ] - [ 0.0002585300000000, -0.0005058600000000, 0.0001839600000000 ] - [ 0.0002585300000000, -0.0005058600000000, -0.0001839600000000 ] - [ -0.0002422600000000, 0.0003369300000000, -0.0001973900000000 ] - [ 0.0000425700000000, 0.0001572400000000, 0.0000885300000000 ] - [ 0.0001038000000000, 0.0001926900000000, -0.0000593000000000 ] - [ 0.0004842600000000, 0.0008777100000000, 0.0006649400000000 ] - [ 0.0002906800000000, -0.0001213300000000, -0.0002509100000000 ] - [ -0.0002693300000000, -0.0004019700000000, 0.0004212500000000 ] - [ -0.0005578600000000, -0.0015051000000000, 0.0003248800000000 ] - [ -0.0003442700000000, -0.0003408900000000, 0.0007370500000000 ] - [ -0.0000431100000000, 0.0006262300000000, -0.0000674100000000 ] - [ -0.0000431100000000, 0.0006262300000000, 0.0000674100000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0136324600000000, 0.0001889700000000, 0.0076716800000000 ] - [ 0.0001522500000000, 0.0000044000000000, 0.0016450100000000 ] - [ -0.0000857700000000, 0.0000556400000000, 0.0010268600000000 ] - [ -0.0000902500000000, -0.0000493400000000, -0.0010284100000000 ] - [ -0.0000338200000000, -0.0000338500000000, 0.0002244200000000 ] - [ -0.0000346100000000, 0.0000338600000000, -0.0002783200000000 ] - [ 0.0000338300000000, -0.0000340800000000, 0.0002251000000000 ] - [ 0.0000328100000000, 0.0000334100000000, -0.0003018900000000 ] - [ -0.0001634000000000, 0.0000114100000000, -0.0002018200000000 ] - [ -0.0000856000000000, -0.0001380300000000, 0.0005770700000000 ] - [ 0.0002204700000000, -0.0000270300000000, 0.0001030100000000 ] - [ -0.0001853200000000, -0.0000103900000000, -0.0005105100000000 ] - [ 0.0001290500000000, -0.0003045000000000, 0.0006376900000000 ] - [ -0.0115083200000000, -0.0063667300000000, 0.0077073100000000 ] - [ -0.0001098600000000, 0.0001300200000000, -0.0006312200000000 ] - [ 0.0003215900000000, 0.0001381000000000, -0.0006845800000000 ] - [ -0.0000465300000000, -0.0002994500000000, 0.0000099600000000 ] - [ 0.0002957900000000, 0.0004248800000000, -0.0007738200000000 ] - [ -0.0002530800000000, 0.0001424700000000, 0.0000582600000000 ] - [ 0.0002169000000000, -0.0001054300000000, 0.0006693800000000 ] - [ 0.0001806500000000, 0.0000719000000000, -0.0531474100000000 ] - [ 0.0001754000000000, -0.0001604100000000, 0.0004586500000000 ] - [ -0.0001751100000000, 0.0001595000000000, -0.0002526400000000 ] - [ -0.0001598600000000, -0.0001747100000000, 0.0002450500000000 ] - [ -0.0001940400000000, -0.0001803200000000, -0.0024705300000000 ] - [ 0.0001745400000000, 0.0001599700000000, 0.0002376500000000 ] - [ 0.0001594800000000, -0.0001748500000000, -0.0001700500000000 ] - [ -0.0001592900000000, 0.0001746500000000, 0.0003724800000000 ] - [ -0.0003024200000000, -0.0001675200000000, -0.0029805700000000 ] - [ -0.0001514800000000, 0.0003348300000000, 0.0002837300000000 ] - [ 0.0001543400000000, -0.0003351000000000, -0.0002991400000000 ] - [ 0.0003339300000000, 0.0001537000000000, 0.0003171400000000 ] - [ 0.0001536500000000, 0.0003339100000000, -0.0004314700000000 ] - [ -0.0001533600000000, -0.0003342800000000, 0.0003465300000000 ] - [ -0.0003344800000000, 0.0001529300000000, -0.0002349500000000 ] - [ 0.0003342900000000, -0.0001528100000000, 0.0002377300000000 ] - [ -0.0002563100000000, -0.0000772900000000, -0.0008030800000000 ] - [ -0.0001875400000000, -0.0000281700000000, 0.0004877000000000 ] - [ 0.0002218400000000, -0.0000066100000000, 0.0006103300000000 ] - [ 0.0001371800000000, 0.0005369600000000, 0.0012287400000000 ] - [ 0.0000849900000000, -0.0000548800000000, -0.0005478400000000 ] - [ 0.0000903500000000, 0.0000498300000000, 0.0005460200000000 ] - [ -0.0134127300000000, -0.0001883500000000, 0.0091373900000000 ] - [ -0.0001515700000000, -0.0000057400000000, 0.0000705500000000 ] - [ -0.0000267600000000, -0.0000026300000000, -0.0025068600000000 ] - [ -0.0000343900000000, 0.0000338500000000, 0.0004655300000000 ] - [ 0.0000327200000000, -0.0000348600000000, -0.0006447300000000 ] - [ 0.0000340200000000, 0.0000338300000000, 0.0003489400000000 ] - [ -0.0000455200000000, 0.0001246600000000, 0.0007293900000000 ] - [ -0.0001553900000000, 0.0001453000000000, -0.0002149300000000 ] - [ 0.0001715200000000, 0.0002120000000000, -0.0007408000000000 ] - [ -0.0000118200000000, 0.0000779300000000, 0.0006321400000000 ] - [ 0.0003865700000000, -0.0003629600000000, -0.0002311800000000 ] - [ -0.0002497700000000, -0.0001037400000000, -0.0000793900000000 ] - [ -0.0002665000000000, -0.0000964800000000, 0.0006558900000000 ] - [ 0.0002155100000000, 0.0001386900000000, 0.0000432100000000 ] - [ 0.0000227700000000, -0.0005789200000000, -0.0007913900000000 ] - [ 0.0001771700000000, 0.0003120000000000, 0.0001623700000000 ] - [ -0.0004274500000000, 0.0000523400000000, 0.0012007700000000 ] - [ 0.0002658500000000, -0.0003406000000000, -0.0001701500000000 ] - [ 0.0001597600000000, 0.0001748900000000, 0.0001680500000000 ] - [ 0.0001753400000000, -0.0001592600000000, -0.0002529800000000 ] - [ -0.0001748600000000, 0.0001591000000000, 0.0004589300000000 ] - [ -0.0001634300000000, -0.0001764900000000, -0.0013260900000000 ] - [ -0.0001749300000000, -0.0001599300000000, 0.0002220500000000 ] - [ 0.0001476800000000, 0.0001887000000000, -0.0029632100000000 ] - [ 0.0001599300000000, -0.0001756000000000, 0.0005604500000000 ] - [ -0.0001596500000000, 0.0001755500000000, -0.0002892200000000 ] - [ -0.0003343800000000, -0.0001524800000000, 0.0001780900000000 ] - [ -0.0001491400000000, 0.0003354900000000, -0.0012856700000000 ] - [ 0.0001523400000000, -0.0003347200000000, 0.0002559300000000 ] - [ 0.0003343800000000, 0.0001524900000000, -0.0002862500000000 ] - [ 0.0001524900000000, 0.0003342200000000, 0.0002482200000000 ] - [ -0.0001553800000000, -0.0003309000000000, -0.0002663200000000 ] - [ -0.0003347900000000, 0.0001515700000000, 0.0003993900000000 ] - [ 0.0003352300000000, -0.0001485700000000, -0.0003378300000000 ] - [ 0.0000028000000000, -0.0001332400000000, 0.0000712200000000 ] - [ 0.0108921900000000, 0.0061320400000000, 0.0081764400000000 ] - [ 0.0001159100000000, -0.0000067500000000, -0.0001153000000000 ] - [ -0.0000218200000000, 0.0003071400000000, -0.0000630100000000 ] - [ 0.0000908000000000, 0.0000536200000000, 0.0006166900000000 ] - [ -0.0000886400000000, -0.0000550900000000, -0.0008712400000000 ] - [ 0.0000580500000000, -0.0000807600000000, 0.0013417400000000 ] - [ -0.0000549600000000, 0.0000880100000000, -0.0007594300000000 ] - [ 0.0000875300000000, -0.0000563000000000, -0.0005361600000000 ] - [ -0.0000567700000000, -0.0000891900000000, 0.0010039700000000 ] - [ 0.0000552100000000, 0.0000884700000000, -0.0008456600000000 ] - [ -0.0000872600000000, 0.0000560100000000, 0.0011309900000000 ] - [ -0.0000001700000000, -0.0000009100000000, 0.0006507100000000 ] - [ 0.0000005100000000, -0.0000005900000000, -0.0006415800000000 ] - [ 0.0000892700000000, 0.0000565100000000, -0.0018169800000000 ] - [ -0.0000892400000000, -0.0000588500000000, 0.0013103300000000 ] - [ 0.0000558400000000, -0.0000877500000000, -0.0010290800000000 ] - [ -0.0000517200000000, 0.0000699900000000, 0.0018226500000000 ] - [ 0.0001677900000000, 0.0000131500000000, 0.0147792900000000 ] - [ -0.0000562200000000, -0.0000894500000000, -0.0015861600000000 ] - [ 0.0000532400000000, 0.0000988800000000, 0.0014660400000000 ] - [ -0.0000882700000000, 0.0000545900000000, -0.0008406300000000 ] - [ -0.0000006700000000, 0.0000010900000000, -0.0017848200000000 ] - [ -0.0001303300000000, 0.0000236200000000, 0.0150439100000000 ] - [ -0.0007003900000000, 0.0006668700000000, -0.0000243600000000 ] - [ 0.0002963700000000, 0.0003865300000000, 0.0020826400000000 ] - [ -0.0001855900000000, 0.0005453400000000, -0.0011385500000000 ] - [ -0.0003559000000000, -0.0002315400000000, -0.0004333400000000 ] - [ 0.0002254400000000, 0.0005612000000000, 0.0001106100000000 ] - [ 0.0002886900000000, -0.0002893600000000, -0.0002995600000000 ] - [ -0.0000292800000000, 0.0001153000000000, -0.0001297400000000 ] - [ -0.0000289100000000, -0.0001099700000000, 0.0000932900000000 ] - [ -0.0006184100000000, 0.0001490200000000, -0.0002946900000000 ] - [ 0.0006193900000000, -0.0001491500000000, -0.0002932200000000 ] - [ -0.0002420400000000, 0.0002432400000000, -0.0003371000000000 ] - [ -0.0000143700000000, -0.0000720000000000, -0.0001678000000000 ] - [ -0.0000150000000000, 0.0000658900000000, 0.0001296900000000 ] - [ -0.0001838400000000, -0.0005188900000000, 0.0001448000000000 ] - [ 0.0003973800000000, 0.0002747700000000, -0.0004712100000000 ] - [ 0.0007460900000000, -0.0007092000000000, 0.0000087100000000 ] - [ -0.0003437500000000, -0.0002492200000000, 0.0020159900000000 ] - [ 0.0001415100000000, -0.0005863900000000, -0.0011770400000000 ] - [ -0.0001167200000000, -0.0000845600000000, -0.0000354900000000 ] - [ 0.0001160600000000, 0.0000819300000000, -0.0000371200000000 ]- atom: 29 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0014008200000000, 0.0000092400000000, 0.0003234900000000 ] - [ 0.0002158700000000, 0.0000900400000000, 0.0009576500000000 ] - [ -0.0000521500000000, -0.0000947600000000, 0.0007335900000000 ] - [ -0.0002152700000000, -0.0004839800000000, -0.0010099800000000 ] - [ 0.0001183700000000, -0.0001032300000000, 0.0000000000000000 ] - [ 0.0002735600000000, 0.0002299000000000, 0.0000000000000000 ] - [ 0.0001939100000000, 0.0000313900000000, 0.0000000000000000 ] - [ 0.0018679700000000, -0.0006227700000000, 0.0000000000000000 ] - [ 0.0006070400000000, 0.0003627000000000, 0.0002768100000000 ] - [ -0.0000163900000000, -0.0002225100000000, -0.0000104700000000 ] - [ 0.0003904600000000, 0.0000108500000000, -0.0002014400000000 ] - [ 0.0000095800000000, -0.0000595200000000, -0.0003069800000000 ] - [ 0.0002085600000000, -0.0002720800000000, 0.0003200700000000 ] - [ -0.0012430100000000, -0.0059330700000000, 0.0060509400000000 ] - [ -0.0000961900000000, 0.0005409700000000, -0.0005303100000000 ] - [ 0.0014246900000000, 0.0005248100000000, -0.0013222000000000 ] - [ -0.0000163900000000, -0.0002225100000000, 0.0000104700000000 ] - [ 0.0006070400000000, 0.0003627000000000, -0.0002768100000000 ] - [ 0.0000095800000000, -0.0000595200000000, 0.0003069800000000 ] - [ 0.0003904600000000, 0.0000108500000000, 0.0002014400000000 ] - [ 0.0231281600000000, -0.0065524000000000, 0.0000000000000000 ] - [ 0.0002706400000000, -0.0000976400000000, 0.0000000000000000 ] - [ -0.0000448700000000, -0.0021718500000000, 0.0000000000000000 ] - [ -0.0003277100000000, -0.0003099700000000, 0.0000000000000000 ] - [ 0.0011035300000000, 0.0011459900000000, 0.0000000000000000 ] - [ 0.0001282500000000, 0.0000549100000000, 0.0000000000000000 ] - [ 0.0004973700000000, -0.0004882300000000, 0.0000000000000000 ] - [ 0.0001158100000000, 0.0001758800000000, 0.0000000000000000 ] - [ -0.0666809500000000, 0.0582521700000000, 0.0000000000000000 ] - [ 0.0000700000000000, 0.0004015100000000, 0.0000000000000000 ] - [ 0.0164572200000000, -0.0045719800000000, 0.0000000000000000 ] - [ 0.0002585800000000, 0.0001768700000000, 0.0000000000000000 ] - [ 0.0002455600000000, 0.0005518500000000, 0.0000000000000000 ] - [ -0.0004532900000000, -0.0002153900000000, 0.0000000000000000 ] - [ -0.0000429700000000, 0.0000915500000000, 0.0000000000000000 ] - [ 0.0004355000000000, -0.0000351600000000, 0.0000000000000000 ] - [ -0.0010759000000000, -0.0067277200000000, -0.0075712600000000 ] - [ -0.0000535400000000, -0.0001298400000000, 0.0001580400000000 ] - [ 0.0001510100000000, -0.0000693800000000, 0.0003438600000000 ] - [ -0.0000065800000000, 0.0003820700000000, 0.0005813800000000 ] - [ -0.0000521500000000, -0.0000947600000000, -0.0007335900000000 ] - [ -0.0002152700000000, -0.0004839800000000, 0.0010099800000000 ] - [ 0.0014008200000000, 0.0000092400000000, -0.0003234900000000 ] - [ 0.0002158700000000, 0.0000900400000000, -0.0009576500000000 ] - [ 0.0002552400000000, -0.0018558500000000, 0.0000000000000000 ] - [ -0.0001740000000000, 0.0000972200000000, 0.0000000000000000 ] - [ -0.0016414000000000, 0.0033214500000000, 0.0000000000000000 ] - [ -0.0001217700000000, -0.0000238000000000, 0.0000000000000000 ] - [ -0.0001580100000000, 0.0003149600000000, 0.0003020600000000 ] - [ 0.0001460700000000, -0.0005906900000000, 0.0000015400000000 ] - [ 0.0000047800000000, 0.0000123200000000, -0.0001654300000000 ] - [ -0.0005837200000000, 0.0001409400000000, -0.0004629200000000 ] - [ -0.0010759000000000, -0.0067277200000000, 0.0075712600000000 ] - [ -0.0000535400000000, -0.0001298400000000, -0.0001580400000000 ] - [ -0.0000065800000000, 0.0003820700000000, -0.0005813800000000 ] - [ 0.0001510100000000, -0.0000693800000000, -0.0003438600000000 ] - [ 0.0001460700000000, -0.0005906900000000, -0.0000015400000000 ] - [ -0.0001580100000000, 0.0003149600000000, -0.0003020600000000 ] - [ -0.0005837200000000, 0.0001409400000000, 0.0004629200000000 ] - [ 0.0000047800000000, 0.0000123200000000, 0.0001654300000000 ] - [ 0.0001955000000000, 0.0001349100000000, 0.0000000000000000 ] - [ 0.0000448500000000, -0.0000570600000000, 0.0000000000000000 ] - [ -0.0000179800000000, 0.0001057400000000, 0.0000000000000000 ] - [ 0.0014683600000000, 0.0001916000000000, 0.0000000000000000 ] - [ -0.0002439700000000, -0.0002448300000000, 0.0000000000000000 ] - [ 0.0012295300000000, -0.0010565500000000, 0.0000000000000000 ] - [ 0.0000761000000000, -0.0000727900000000, 0.0000000000000000 ] - [ -0.0008219300000000, 0.0001021200000000, 0.0000000000000000 ] - [ -0.0002173000000000, -0.0002731100000000, 0.0000000000000000 ] - [ -0.0019214600000000, 0.0046555700000000, 0.0000000000000000 ] - [ 0.0001837600000000, -0.0004015500000000, 0.0000000000000000 ] - [ 0.0009111000000000, 0.0015240600000000, 0.0000000000000000 ] - [ 0.0000743200000000, 0.0004105200000000, 0.0000000000000000 ] - [ 0.0003691200000000, -0.0006827100000000, 0.0000000000000000 ] - [ -0.0005012900000000, 0.0001553800000000, 0.0000000000000000 ] - [ 0.0002400800000000, -0.0005554200000000, 0.0000000000000000 ] - [ 0.0002085600000000, -0.0002720800000000, -0.0003200700000000 ] - [ -0.0012430100000000, -0.0059330700000000, -0.0060509400000000 ] - [ 0.0014246900000000, 0.0005248100000000, 0.0013222000000000 ] - [ -0.0000961900000000, 0.0005409700000000, 0.0005303100000000 ] - [ -0.0008007000000000, 0.0003801800000000, 0.0000000000000000 ] - [ -0.0003971800000000, -0.0002110800000000, 0.0000000000000000 ] - [ -0.0019619200000000, -0.0006718800000000, 0.0000000000000000 ] - [ -0.0000358700000000, 0.0000820900000000, 0.0000000000000000 ] - [ -0.0002254500000000, 0.0000649800000000, 0.0000000000000000 ] - [ -0.0000844300000000, -0.0017790400000000, 0.0000000000000000 ] - [ -0.0003071300000000, 0.0002563100000000, 0.0000000000000000 ] - [ -0.0071283300000000, -0.0028012200000000, 0.0000000000000000 ] - [ 0.0005005100000000, 0.0016944400000000, 0.0000000000000000 ] - [ 0.0001005700000000, 0.0002204000000000, 0.0000000000000000 ] - [ 0.0006301000000000, -0.0001644900000000, 0.0000000000000000 ] - [ 0.0004747600000000, -0.0003503800000000, 0.0000000000000000 ] - [ 0.0004659900000000, -0.0001289500000000, 0.0000000000000000 ] - [ -0.0010077800000000, 0.0018821900000000, 0.0000000000000000 ] - [ 0.0188951400000000, -0.0100080000000000, 0.0000000000000000 ] - [ -0.0000748400000000, -0.0002001100000000, 0.0000000000000000 ] - [ 0.0210685100000000, -0.0137263200000000, 0.0000000000000000 ] - [ 0.0001467200000000, 0.0003091100000000, 0.0000000000000000 ] - [ -0.0003409200000000, -0.0001543200000000, 0.0000000000000000 ] - [ -0.0077282800000000, -0.0004487400000000, 0.0000000000000000 ] - [ -0.0006339300000000, 0.0000093900000000, -0.0001046100000000 ] - [ -0.0000221900000000, -0.0012740600000000, -0.0015819900000000 ] - [ -0.0001568200000000, 0.0001822500000000, -0.0005804600000000 ] - [ -0.0004580600000000, -0.0000719400000000, 0.0001126800000000 ] - [ 0.0005199700000000, 0.0005093200000000, -0.0000781600000000 ] - [ 0.0004957800000000, 0.0001729600000000, 0.0003566800000000 ] - [ -0.0000828200000000, 0.0000699700000000, 0.0000941100000000 ] - [ -0.0006011200000000, 0.0005540000000000, 0.0005333800000000 ] - [ 0.0004540600000000, -0.0008431900000000, -0.0010493700000000 ] - [ 0.0004540600000000, -0.0008431900000000, 0.0010493700000000 ] - [ 0.0004957800000000, 0.0001729600000000, -0.0003566800000000 ] - [ -0.0000828200000000, 0.0000699700000000, -0.0000941100000000 ] - [ -0.0006011200000000, 0.0005540000000000, -0.0005333800000000 ] - [ 0.0005199700000000, 0.0005093200000000, 0.0000781600000000 ] - [ -0.0004580600000000, -0.0000719400000000, -0.0001126800000000 ] - [ -0.0006339300000000, 0.0000093900000000, 0.0001046100000000 ] - [ -0.0000221900000000, -0.0012740600000000, 0.0015819900000000 ] - [ -0.0001568200000000, 0.0001822500000000, 0.0005804600000000 ] - [ -0.0001684800000000, 0.0000542600000000, -0.0000649500000000 ] - [ -0.0001684800000000, 0.0000542600000000, 0.0000649500000000 ]- atom: 29 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013929900000000, -0.0000088500000000, -0.0018832000000000 ] - [ -0.0002163700000000, -0.0000908800000000, 0.0006174000000000 ] - [ 0.0000536200000000, 0.0000943400000000, 0.0008402600000000 ] - [ 0.0002179300000000, 0.0004846500000000, -0.0005637600000000 ] - [ -0.0001840600000000, 0.0000360300000000, 0.0000000000000000 ] - [ -0.0003382400000000, -0.0001636300000000, 0.0000000000000000 ] - [ -0.0001261400000000, -0.0000989400000000, 0.0000000000000000 ] - [ -0.0018122500000000, 0.0006976000000000, 0.0000000000000000 ] - [ -0.0004760800000000, 0.0000771200000000, 0.0002889000000000 ] - [ -0.0001133700000000, -0.0002146900000000, 0.0005784300000000 ] - [ 0.0000483500000000, -0.0001427300000000, -0.0003671000000000 ] - [ -0.0004458400000000, 0.0001907900000000, -0.0002603700000000 ] - [ -0.0000770400000000, -0.0001657800000000, 0.0002485700000000 ] - [ 0.0007496400000000, 0.0058118400000000, -0.0066232100000000 ] - [ -0.0000293600000000, -0.0001043800000000, -0.0000396900000000 ] - [ -0.0009917100000000, -0.0003971200000000, 0.0007653300000000 ] - [ -0.0001133700000000, -0.0002146900000000, -0.0005784300000000 ] - [ -0.0004760800000000, 0.0000771200000000, -0.0002889000000000 ] - [ -0.0004458400000000, 0.0001907900000000, 0.0002603700000000 ] - [ 0.0000483500000000, -0.0001427300000000, 0.0003671000000000 ] - [ -0.0222561700000000, 0.0066877400000000, 0.0000000000000000 ] - [ 0.0000792800000000, -0.0002217100000000, 0.0000000000000000 ] - [ -0.0002967200000000, 0.0024943900000000, 0.0000000000000000 ] - [ 0.0000093000000000, -0.0000401000000000, 0.0000000000000000 ] - [ -0.0014486400000000, -0.0014543700000000, 0.0000000000000000 ] - [ 0.0002223800000000, 0.0002645400000000, 0.0000000000000000 ] - [ -0.0001751900000000, 0.0001391100000000, 0.0000000000000000 ] - [ -0.0004343100000000, 0.0001733700000000, 0.0000000000000000 ] - [ 0.0657526600000000, -0.0586251400000000, 0.0000000000000000 ] - [ -0.0003748800000000, 0.0002669800000000, 0.0000000000000000 ] - [ -0.0165130100000000, 0.0040469300000000, 0.0000000000000000 ] - [ 0.0004093000000000, 0.0001288100000000, 0.0000000000000000 ] - [ 0.0000524200000000, 0.0001191600000000, 0.0000000000000000 ] - [ 0.0001492000000000, -0.0004529500000000, 0.0000000000000000 ] - [ -0.0006249300000000, 0.0002155400000000, 0.0000000000000000 ] - [ 0.0002341900000000, -0.0002694100000000, 0.0000000000000000 ] - [ 0.0012752600000000, 0.0062821800000000, 0.0070009700000000 ] - [ -0.0003831400000000, -0.0000015700000000, 0.0004104400000000 ] - [ 0.0002860000000000, 0.0002007500000000, 0.0002241300000000 ] - [ -0.0001252600000000, 0.0000562100000000, -0.0000121900000000 ] - [ 0.0000536200000000, 0.0000943400000000, -0.0008402600000000 ] - [ 0.0002179300000000, 0.0004846500000000, 0.0005637600000000 ] - [ -0.0013929900000000, -0.0000088500000000, 0.0018832000000000 ] - [ -0.0002163700000000, -0.0000908800000000, -0.0006174000000000 ] - [ -0.0003315700000000, 0.0017873300000000, 0.0000000000000000 ] - [ 0.0001059200000000, -0.0000298600000000, 0.0000000000000000 ] - [ 0.0016750200000000, -0.0034225800000000, 0.0000000000000000 ] - [ 0.0001897400000000, 0.0000909400000000, 0.0000000000000000 ] - [ 0.0002907800000000, 0.0001219400000000, 0.0002652600000000 ] - [ -0.0002798400000000, 0.0001515800000000, 0.0005647100000000 ] - [ 0.0004298500000000, -0.0001463200000000, -0.0004063600000000 ] - [ 0.0001461400000000, -0.0000096000000000, -0.0001041300000000 ] - [ 0.0012752600000000, 0.0062821800000000, -0.0070009700000000 ] - [ -0.0003831400000000, -0.0000015700000000, -0.0004104400000000 ] - [ -0.0001252600000000, 0.0000562100000000, 0.0000121900000000 ] - [ 0.0002860000000000, 0.0002007500000000, -0.0002241300000000 ] - [ -0.0002798400000000, 0.0001515800000000, -0.0005647100000000 ] - [ 0.0002907800000000, 0.0001219400000000, -0.0002652600000000 ] - [ 0.0001461400000000, -0.0000096000000000, 0.0001041300000000 ] - [ 0.0004298500000000, -0.0001463200000000, 0.0004063600000000 ] - [ 0.0001252300000000, 0.0002146300000000, 0.0000000000000000 ] - [ 0.0003081200000000, -0.0002566600000000, 0.0000000000000000 ] - [ -0.0003320300000000, 0.0002126400000000, 0.0000000000000000 ] - [ -0.0017855400000000, -0.0005429300000000, 0.0000000000000000 ] - [ -0.0001043600000000, -0.0000747100000000, 0.0000000000000000 ] - [ -0.0008732500000000, 0.0013583800000000, 0.0000000000000000 ] - [ 0.0002421500000000, -0.0002771000000000, 0.0000000000000000 ] - [ 0.0005061500000000, 0.0002452400000000, 0.0000000000000000 ] - [ -0.0004505700000000, -0.0000321400000000, 0.0000000000000000 ] - [ 0.0016659300000000, -0.0039621700000000, 0.0000000000000000 ] - [ 0.0001204400000000, -0.0002673700000000, 0.0000000000000000 ] - [ -0.0002388900000000, -0.0012338000000000, 0.0000000000000000 ] - [ 0.0002326200000000, 0.0002573200000000, 0.0000000000000000 ] - [ -0.0006736100000000, 0.0000123500000000, 0.0000000000000000 ] - [ -0.0001666100000000, 0.0001491400000000, 0.0000000000000000 ] - [ 0.0004265100000000, 0.0002480900000000, 0.0000000000000000 ] - [ -0.0000770400000000, -0.0001657800000000, -0.0002485700000000 ] - [ 0.0007496400000000, 0.0058118400000000, 0.0066232100000000 ] - [ -0.0009917100000000, -0.0003971200000000, -0.0007653300000000 ] - [ -0.0000293600000000, -0.0001043800000000, 0.0000396900000000 ] - [ 0.0009750700000000, -0.0002695400000000, 0.0000000000000000 ] - [ 0.0002192900000000, 0.0001005700000000, 0.0000000000000000 ] - [ 0.0020802600000000, 0.0004819600000000, 0.0000000000000000 ] - [ -0.0000769700000000, 0.0000932700000000, 0.0000000000000000 ] - [ 0.0004014500000000, -0.0001766500000000, 0.0000000000000000 ] - [ -0.0000580300000000, 0.0016043200000000, 0.0000000000000000 ] - [ 0.0004197700000000, -0.0000792400000000, 0.0000000000000000 ] - [ 0.0069910400000000, 0.0029403300000000, 0.0000000000000000 ] - [ -0.0005063200000000, -0.0016976700000000, 0.0000000000000000 ] - [ -0.0001017300000000, -0.0002202000000000, 0.0000000000000000 ] - [ -0.0004518700000000, 0.0002752900000000, 0.0000000000000000 ] - [ -0.0006350800000000, 0.0002573800000000, 0.0000000000000000 ] - [ -0.0003557600000000, -0.0000472000000000, 0.0000000000000000 ] - [ 0.0009068500000000, -0.0016946700000000, 0.0000000000000000 ] - [ -0.0185698600000000, 0.0092290800000000, 0.0000000000000000 ] - [ -0.0000331100000000, 0.0000220300000000, 0.0000000000000000 ] - [ -0.0211402300000000, 0.0147184300000000, 0.0000000000000000 ] - [ -0.0003214500000000, -0.0001980400000000, 0.0000000000000000 ] - [ 0.0003434600000000, 0.0001551000000000, 0.0000000000000000 ] - [ 0.0076825100000000, 0.0004439600000000, 0.0000000000000000 ] - [ 0.0006766000000000, -0.0000502800000000, 0.0000638500000000 ] - [ -0.0000057700000000, 0.0013143300000000, 0.0015461200000000 ] - [ 0.0001166200000000, -0.0002256100000000, 0.0006192800000000 ] - [ 0.0005021000000000, 0.0001148200000000, -0.0000772700000000 ] - [ -0.0004756300000000, -0.0004679400000000, 0.0000418600000000 ] - [ -0.0004502000000000, -0.0002160800000000, -0.0003159300000000 ] - [ 0.0000382200000000, -0.0000262400000000, -0.0000566700000000 ] - [ 0.0005546500000000, -0.0006012800000000, -0.0005745100000000 ] - [ -0.0004609700000000, 0.0008438100000000, 0.0010484000000000 ] - [ -0.0004609700000000, 0.0008438100000000, -0.0010484000000000 ] - [ -0.0004502000000000, -0.0002160800000000, 0.0003159300000000 ] - [ 0.0000382200000000, -0.0000262400000000, 0.0000566700000000 ] - [ 0.0005546500000000, -0.0006012800000000, 0.0005745100000000 ] - [ -0.0004756300000000, -0.0004679400000000, -0.0000418600000000 ] - [ 0.0005021000000000, 0.0001148200000000, 0.0000772700000000 ] - [ 0.0006766000000000, -0.0000502800000000, -0.0000638500000000 ] - [ -0.0000057700000000, 0.0013143300000000, -0.0015461200000000 ] - [ 0.0001166200000000, -0.0002256100000000, -0.0006192800000000 ] - [ 0.0001703600000000, -0.0000546000000000, 0.0000645700000000 ] - [ 0.0001703600000000, -0.0000546000000000, -0.0000645700000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007507300000000, -0.0006257700000000, -0.0016290800000000 ] - [ -0.0002134400000000, -0.0003856000000000, 0.0007101000000000 ] - [ -0.0001299700000000, 0.0004241800000000, 0.0008800700000000 ] - [ 0.0000716500000000, 0.0013618400000000, -0.0004403600000000 ] - [ -0.0001533400000000, 0.0000003300000000, 0.0000000000000000 ] - [ 0.0005023800000000, 0.0006351700000000, 0.0000000000000000 ] - [ -0.0000181500000000, -0.0000299000000000, 0.0000000000000000 ] - [ -0.0009229400000000, 0.0000806100000000, 0.0000000000000000 ] - [ -0.0000004900000000, 0.0001233200000000, 0.0001654900000000 ] - [ -0.0001837100000000, -0.0005283400000000, 0.0006345100000000 ] - [ 0.0002454300000000, -0.0001793700000000, -0.0001873200000000 ] - [ -0.0003077700000000, 0.0005112700000000, -0.0003198600000000 ] - [ -0.0000540200000000, -0.0000278500000000, 0.0002150100000000 ] - [ -0.0062124100000000, 0.0094771500000000, -0.0145565600000000 ] - [ 0.0011803400000000, 0.0006966000000000, -0.0014315300000000 ] - [ -0.0004014600000000, -0.0008268200000000, 0.0002810900000000 ] - [ -0.0001837100000000, -0.0005283400000000, -0.0006345100000000 ] - [ -0.0000004900000000, 0.0001233200000000, -0.0001654900000000 ] - [ -0.0003077700000000, 0.0005112700000000, 0.0003198600000000 ] - [ 0.0002454300000000, -0.0001793700000000, 0.0001873200000000 ] - [ -0.0130016000000000, -0.0011460700000000, 0.0000000000000000 ] - [ 0.0002015900000000, -0.0004863100000000, 0.0000000000000000 ] - [ -0.0021232900000000, 0.0041337200000000, 0.0000000000000000 ] - [ -0.0000225900000000, 0.0002342700000000, 0.0000000000000000 ] - [ -0.0006522300000000, -0.0016709900000000, 0.0000000000000000 ] - [ 0.0000606800000000, 0.0002797600000000, 0.0000000000000000 ] - [ -0.0002943400000000, 0.0007129700000000, 0.0000000000000000 ] - [ -0.0002418200000000, 0.0000184800000000, 0.0000000000000000 ] - [ 0.0583410000000000, -0.1516592400000000, 0.0000000000000000 ] - [ -0.0001520100000000, 0.0003658100000000, 0.0000000000000000 ] - [ -0.0102823300000000, -0.0021518500000000, 0.0000000000000000 ] - [ 0.0003584200000000, 0.0004512600000000, 0.0000000000000000 ] - [ 0.0015791500000000, 0.0004294900000000, 0.0000000000000000 ] - [ 0.0000310600000000, -0.0006355700000000, 0.0000000000000000 ] - [ -0.0002722600000000, 0.0006118500000000, 0.0000000000000000 ] - [ 0.0002172800000000, -0.0005556600000000, 0.0000000000000000 ] - [ -0.0064474300000000, 0.0097932500000000, 0.0155604900000000 ] - [ -0.0003246000000000, 0.0000971900000000, 0.0004775300000000 ] - [ 0.0002225800000000, 0.0005272700000000, 0.0001499800000000 ] - [ 0.0000757800000000, 0.0002267300000000, 0.0004321700000000 ] - [ -0.0001299700000000, 0.0004241800000000, -0.0008800700000000 ] - [ 0.0000716500000000, 0.0013618400000000, 0.0004403600000000 ] - [ -0.0007507300000000, -0.0006257700000000, 0.0016290800000000 ] - [ -0.0002134400000000, -0.0003856000000000, -0.0007101000000000 ] - [ -0.0027072700000000, 0.0033789400000000, 0.0000000000000000 ] - [ 0.0000232000000000, -0.0002769300000000, 0.0000000000000000 ] - [ 0.0080020900000000, 0.0160340600000000, 0.0000000000000000 ] - [ 0.0000618800000000, 0.0003435000000000, 0.0000000000000000 ] - [ 0.0002770300000000, 0.0002491300000000, -0.0000501800000000 ] - [ -0.0006095900000000, 0.0004951000000000, 0.0006460500000000 ] - [ 0.0009721700000000, 0.0013211200000000, 0.0008970000000000 ] - [ -0.0001599900000000, -0.0004896100000000, -0.0002823900000000 ] - [ -0.0064474300000000, 0.0097932500000000, -0.0155604900000000 ] - [ -0.0003246000000000, 0.0000971900000000, -0.0004775300000000 ] - [ 0.0000757800000000, 0.0002267300000000, -0.0004321700000000 ] - [ 0.0002225800000000, 0.0005272700000000, -0.0001499800000000 ] - [ -0.0006095900000000, 0.0004951000000000, -0.0006460500000000 ] - [ 0.0002770300000000, 0.0002491300000000, 0.0000501800000000 ] - [ -0.0001599900000000, -0.0004896100000000, 0.0002823900000000 ] - [ 0.0009721700000000, 0.0013211200000000, -0.0008970000000000 ] - [ 0.0001229200000000, 0.0003629700000000, 0.0000000000000000 ] - [ 0.0004544600000000, 0.0027711600000000, 0.0000000000000000 ] - [ -0.0003984300000000, 0.0001007400000000, 0.0000000000000000 ] - [ -0.0007622400000000, -0.0007253300000000, 0.0000000000000000 ] - [ -0.0000750400000000, 0.0002654900000000, 0.0000000000000000 ] - [ -0.0007614200000000, 0.0005258800000000, 0.0000000000000000 ] - [ 0.0002262500000000, -0.0005095600000000, 0.0000000000000000 ] - [ -0.0006062800000000, 0.0021858300000000, 0.0000000000000000 ] - [ -0.0004548400000000, 0.0001722300000000, 0.0000000000000000 ] - [ 0.0102137100000000, 0.0166483300000000, 0.0000000000000000 ] - [ 0.0001517000000000, -0.0001115900000000, 0.0000000000000000 ] - [ 0.0017108600000000, -0.0017865200000000, 0.0000000000000000 ] - [ 0.0003147500000000, 0.0002559600000000, 0.0000000000000000 ] - [ -0.0005752700000000, 0.0001878100000000, 0.0000000000000000 ] - [ -0.0003373900000000, -0.0001714500000000, 0.0000000000000000 ] - [ 0.0007374700000000, 0.0016243800000000, 0.0000000000000000 ] - [ -0.0000540200000000, -0.0000278500000000, -0.0002150100000000 ] - [ -0.0062124100000000, 0.0094771500000000, 0.0145565600000000 ] - [ -0.0004014600000000, -0.0008268200000000, -0.0002810900000000 ] - [ 0.0011803400000000, 0.0006966000000000, 0.0014315300000000 ] - [ 0.0004503900000000, -0.0015120300000000, 0.0000000000000000 ] - [ -0.0001024100000000, 0.0003367700000000, 0.0000000000000000 ] - [ 0.0000376700000000, 0.0005024100000000, 0.0000000000000000 ] - [ 0.0000877100000000, 0.0005795100000000, 0.0000000000000000 ] - [ 0.0002087800000000, -0.0004498100000000, 0.0000000000000000 ] - [ -0.0077152100000000, -0.0031835800000000, 0.0000000000000000 ] - [ 0.0003502800000000, -0.0003432600000000, 0.0000000000000000 ] - [ 0.0035253900000000, 0.0044409200000000, 0.0000000000000000 ] - [ 0.0007537200000000, -0.0053798700000000, 0.0000000000000000 ] - [ 0.0001583300000000, -0.0007974200000000, 0.0000000000000000 ] - [ -0.0001380100000000, 0.0010813800000000, 0.0000000000000000 ] - [ -0.0041492500000000, -0.0074459900000000, 0.0000000000000000 ] - [ -0.0002607200000000, -0.0002326800000000, 0.0000000000000000 ] - [ 0.0023265700000000, -0.0029115800000000, 0.0000000000000000 ] - [ -0.0069389400000000, 0.0312784500000000, 0.0000000000000000 ] - [ -0.0002667000000000, 0.0000222300000000, 0.0000000000000000 ] - [ -0.0148489800000000, 0.0465653900000000, 0.0000000000000000 ] - [ -0.0002989800000000, -0.0009593100000000, 0.0000000000000000 ] - [ 0.0002829300000000, 0.0006910800000000, 0.0000000000000000 ] - [ 0.0049620200000000, 0.0017598400000000, 0.0000000000000000 ] - [ 0.0002150600000000, 0.0000302300000000, 0.0001876500000000 ] - [ -0.0012733200000000, 0.0021982000000000, -0.0004866400000000 ] - [ 0.0005846000000000, -0.0001268700000000, 0.0011107200000000 ] - [ 0.0001897500000000, 0.0003460800000000, -0.0001222300000000 ] - [ -0.0001931600000000, -0.0019148800000000, 0.0005389700000000 ] - [ -0.0002798800000000, -0.0006861200000000, -0.0011927100000000 ] - [ -0.0000797100000000, -0.0003922800000000, 0.0001774100000000 ] - [ 0.0010000300000000, -0.0006429900000000, -0.0006622100000000 ] - [ -0.0008314100000000, 0.0019633800000000, -0.0005404400000000 ] - [ -0.0008314100000000, 0.0019633800000000, 0.0005404400000000 ] - [ -0.0002798800000000, -0.0006861200000000, 0.0011927100000000 ] - [ -0.0000797100000000, -0.0003922800000000, -0.0001774100000000 ] - [ 0.0010000300000000, -0.0006429900000000, 0.0006622100000000 ] - [ -0.0001931600000000, -0.0019148800000000, -0.0005389700000000 ] - [ 0.0001897500000000, 0.0003460800000000, 0.0001222300000000 ] - [ 0.0002150600000000, 0.0000302300000000, -0.0001876500000000 ] - [ -0.0012733200000000, 0.0021982000000000, 0.0004866400000000 ] - [ 0.0005846000000000, -0.0001268700000000, -0.0011107200000000 ] - [ -0.0000415000000000, -0.0004837900000000, -0.0000847600000000 ] - [ -0.0000415000000000, -0.0004837900000000, 0.0000847600000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007462900000000, 0.0006284900000000, 0.0000527700000000 ] - [ 0.0002139200000000, 0.0003877700000000, 0.0008625200000000 ] - [ 0.0001298900000000, -0.0004241200000000, 0.0006937900000000 ] - [ -0.0000737800000000, -0.0013627600000000, -0.0011286900000000 ] - [ 0.0000863800000000, -0.0000674900000000, 0.0000000000000000 ] - [ -0.0005730000000000, -0.0005669000000000, 0.0000000000000000 ] - [ 0.0000857600000000, -0.0000352900000000, 0.0000000000000000 ] - [ 0.0009957700000000, -0.0000168600000000, 0.0000000000000000 ] - [ 0.0001325000000000, 0.0003121400000000, 0.0004016100000000 ] - [ 0.0000518100000000, 0.0000905200000000, -0.0000672700000000 ] - [ 0.0001929600000000, 0.0000496300000000, -0.0003792300000000 ] - [ -0.0001303000000000, -0.0003791800000000, -0.0002464500000000 ] - [ 0.0001860700000000, -0.0004086800000000, 0.0003524400000000 ] - [ 0.0058562100000000, -0.0096672100000000, 0.0141667800000000 ] - [ -0.0013205800000000, -0.0002571200000000, 0.0008740700000000 ] - [ 0.0008433100000000, 0.0009610800000000, -0.0008519400000000 ] - [ 0.0000518100000000, 0.0000905200000000, 0.0000672700000000 ] - [ 0.0001325000000000, 0.0003121400000000, -0.0004016100000000 ] - [ -0.0001303000000000, -0.0003791800000000, 0.0002464500000000 ] - [ 0.0001929600000000, 0.0000496300000000, 0.0003792300000000 ] - [ 0.0132789900000000, 0.0015643800000000, 0.0000000000000000 ] - [ 0.0001488100000000, 0.0001677400000000, 0.0000000000000000 ] - [ 0.0017609200000000, -0.0038061900000000, 0.0000000000000000 ] - [ -0.0002967100000000, -0.0005837400000000, 0.0000000000000000 ] - [ 0.0002998600000000, 0.0013477800000000, 0.0000000000000000 ] - [ 0.0002884400000000, 0.0000390400000000, 0.0000000000000000 ] - [ 0.0006094700000000, -0.0010627600000000, 0.0000000000000000 ] - [ -0.0000770800000000, 0.0003326600000000, 0.0000000000000000 ] - [ -0.0586155100000000, 0.1508372400000000, 0.0000000000000000 ] - [ -0.0001535400000000, 0.0003022900000000, 0.0000000000000000 ] - [ 0.0106315500000000, 0.0014363900000000, 0.0000000000000000 ] - [ 0.0003106700000000, -0.0001476000000000, 0.0000000000000000 ] - [ -0.0012621000000000, 0.0002362800000000, 0.0000000000000000 ] - [ -0.0003356500000000, -0.0000325300000000, 0.0000000000000000 ] - [ -0.0003958800000000, -0.0003086800000000, 0.0000000000000000 ] - [ 0.0004512500000000, 0.0002515400000000, 0.0000000000000000 ] - [ 0.0064921200000000, -0.0101774900000000, -0.0159425900000000 ] - [ -0.0001127200000000, -0.0002288000000000, 0.0000896800000000 ] - [ 0.0002154000000000, -0.0003955000000000, 0.0004194600000000 ] - [ -0.0002077300000000, 0.0002098200000000, 0.0001333900000000 ] - [ 0.0001298900000000, -0.0004241200000000, -0.0006937900000000 ] - [ -0.0000737800000000, -0.0013627600000000, 0.0011286900000000 ] - [ 0.0007462900000000, 0.0006284900000000, -0.0000527700000000 ] - [ 0.0002139200000000, 0.0003877700000000, -0.0008625200000000 ] - [ 0.0026568000000000, -0.0034557100000000, 0.0000000000000000 ] - [ -0.0000904200000000, 0.0003444100000000, 0.0000000000000000 ] - [ -0.0078017600000000, -0.0158034200000000, 0.0000000000000000 ] - [ 0.0000050500000000, -0.0002751100000000, 0.0000000000000000 ] - [ -0.0001460900000000, 0.0001907900000000, 0.0006186900000000 ] - [ 0.0004806400000000, -0.0009310200000000, -0.0000806000000000 ] - [ -0.0005299700000000, -0.0014483100000000, -0.0014529400000000 ] - [ -0.0002777100000000, 0.0006226300000000, -0.0002826100000000 ] - [ 0.0064921200000000, -0.0101774900000000, 0.0159425900000000 ] - [ -0.0001127200000000, -0.0002288000000000, -0.0000896800000000 ] - [ -0.0002077300000000, 0.0002098200000000, -0.0001333900000000 ] - [ 0.0002154000000000, -0.0003955000000000, -0.0004194600000000 ] - [ 0.0004806400000000, -0.0009310200000000, 0.0000806000000000 ] - [ -0.0001460900000000, 0.0001907900000000, -0.0006186900000000 ] - [ -0.0002777100000000, 0.0006226300000000, 0.0002826100000000 ] - [ -0.0005299700000000, -0.0014483100000000, 0.0014529400000000 ] - [ 0.0001959300000000, -0.0000131400000000, 0.0000000000000000 ] - [ -0.0001089300000000, -0.0031046400000000, 0.0000000000000000 ] - [ 0.0000491700000000, 0.0002204600000000, 0.0000000000000000 ] - [ 0.0004430100000000, 0.0003778100000000, 0.0000000000000000 ] - [ -0.0002745200000000, -0.0005840400000000, 0.0000000000000000 ] - [ 0.0011100500000000, -0.0001966100000000, 0.0000000000000000 ] - [ 0.0000925700000000, 0.0001616700000000, 0.0000000000000000 ] - [ 0.0002828900000000, -0.0018285400000000, 0.0000000000000000 ] - [ -0.0002132600000000, -0.0004769700000000, 0.0000000000000000 ] - [ -0.0107018300000000, -0.0163212300000000, 0.0000000000000000 ] - [ 0.0001535900000000, -0.0005561000000000, 0.0000000000000000 ] - [ -0.0010467300000000, 0.0021073600000000, 0.0000000000000000 ] - [ -0.0000105100000000, 0.0004143300000000, 0.0000000000000000 ] - [ 0.0002711900000000, -0.0008547100000000, 0.0000000000000000 ] - [ -0.0003308800000000, 0.0004788100000000, 0.0000000000000000 ] - [ -0.0000664600000000, -0.0019270400000000, 0.0000000000000000 ] - [ 0.0001860700000000, -0.0004086800000000, -0.0003524400000000 ] - [ 0.0058562100000000, -0.0096672100000000, -0.0141667800000000 ] - [ 0.0008433100000000, 0.0009610800000000, 0.0008519400000000 ] - [ -0.0013205800000000, -0.0002571200000000, -0.0008740700000000 ] - [ -0.0002706100000000, 0.0016253600000000, 0.0000000000000000 ] - [ -0.0000747800000000, -0.0004491500000000, 0.0000000000000000 ] - [ 0.0000673500000000, -0.0006667400000000, 0.0000000000000000 ] - [ -0.0001985400000000, -0.0004003000000000, 0.0000000000000000 ] - [ -0.0000317400000000, 0.0003418300000000, 0.0000000000000000 ] - [ 0.0076596800000000, 0.0030068000000000, 0.0000000000000000 ] - [ -0.0002404000000000, 0.0005199700000000, 0.0000000000000000 ] - [ -0.0037302600000000, -0.0043441800000000, 0.0000000000000000 ] - [ -0.0007449700000000, 0.0053841600000000, 0.0000000000000000 ] - [ -0.0001577500000000, 0.0007993600000000, 0.0000000000000000 ] - [ 0.0003151500000000, -0.0009710600000000, 0.0000000000000000 ] - [ 0.0039462300000000, 0.0073040100000000, 0.0000000000000000 ] - [ 0.0003729300000000, 0.0000541900000000, 0.0000000000000000 ] - [ -0.0024501900000000, 0.0030839900000000, 0.0000000000000000 ] - [ 0.0088766000000000, -0.0349475600000000, 0.0000000000000000 ] - [ 0.0001554900000000, -0.0001961800000000, 0.0000000000000000 ] - [ 0.0128368700000000, -0.0423542100000000, 0.0000000000000000 ] - [ 0.0001219700000000, 0.0010726000000000, 0.0000000000000000 ] - [ -0.0002833700000000, -0.0006929300000000, 0.0000000000000000 ] - [ -0.0049352500000000, -0.0017614500000000, 0.0000000000000000 ] - [ -0.0001705600000000, -0.0000762200000000, -0.0002259300000000 ] - [ 0.0012380400000000, -0.0021421800000000, 0.0004594400000000 ] - [ -0.0006299300000000, 0.0000819500000000, -0.0010740300000000 ] - [ -0.0001459900000000, -0.0003011000000000, 0.0001620500000000 ] - [ 0.0002356300000000, 0.0019616600000000, -0.0005836900000000 ] - [ 0.0003230700000000, 0.0006453800000000, 0.0012289400000000 ] - [ 0.0000369100000000, 0.0004363500000000, -0.0001405800000000 ] - [ -0.0010415500000000, 0.0006035800000000, 0.0006237000000000 ] - [ 0.0008280000000000, -0.0019696200000000, 0.0005307900000000 ] - [ 0.0008280000000000, -0.0019696200000000, -0.0005307900000000 ] - [ 0.0003230700000000, 0.0006453800000000, -0.0012289400000000 ] - [ 0.0000369100000000, 0.0004363500000000, 0.0001405800000000 ] - [ -0.0010415500000000, 0.0006035800000000, -0.0006237000000000 ] - [ 0.0002356300000000, 0.0019616600000000, 0.0005836900000000 ] - [ -0.0001459900000000, -0.0003011000000000, -0.0001620500000000 ] - [ -0.0001705600000000, -0.0000762200000000, 0.0002259300000000 ] - [ 0.0012380400000000, -0.0021421800000000, -0.0004594400000000 ] - [ -0.0006299300000000, 0.0000819500000000, 0.0010740300000000 ] - [ 0.0000402700000000, 0.0004858400000000, 0.0000835100000000 ] - [ 0.0000402700000000, 0.0004858400000000, -0.0000835100000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002660200000000, -0.0001693700000000, -0.0012709500000000 ] - [ 0.0001215800000000, 0.0000100900000000, 0.0011343700000000 ] - [ -0.0001114100000000, 0.0001097800000000, 0.0010941300000000 ] - [ -0.0001078600000000, 0.0001029200000000, -0.0011574100000000 ] - [ -0.0000379500000000, -0.0000375200000000, 0.0002474600000000 ] - [ -0.0000372400000000, 0.0000381700000000, -0.0002061300000000 ] - [ 0.0000376200000000, -0.0000379700000000, 0.0001879200000000 ] - [ 0.0000397800000000, 0.0000365700000000, -0.0002752600000000 ] - [ -0.0000334400000000, 0.0001553200000000, -0.0000127700000000 ] - [ -0.0002220200000000, -0.0000970600000000, 0.0008817600000000 ] - [ 0.0004417300000000, 0.0000281700000000, 0.0001015000000000 ] - [ -0.0002472000000000, 0.0000939400000000, -0.0004664300000000 ] - [ 0.0001143500000000, -0.0002563100000000, 0.0004780800000000 ] - [ 0.0047515900000000, -0.0109895100000000, 0.0066120700000000 ] - [ -0.0002115300000000, 0.0000199500000000, -0.0007133100000000 ] - [ -0.0000141700000000, 0.0000888600000000, -0.0007385900000000 ] - [ 0.0000961800000000, -0.0003590100000000, 0.0003097200000000 ] - [ 0.0001592700000000, 0.0003012100000000, -0.0005865400000000 ] - [ -0.0002093200000000, 0.0000314800000000, 0.0001062200000000 ] - [ 0.0000139200000000, -0.0001539900000000, 0.0006732900000000 ] - [ 0.0001078800000000, 0.0001876800000000, -0.0029833300000000 ] - [ 0.0001750700000000, -0.0001483200000000, 0.0002578100000000 ] - [ -0.0001739500000000, 0.0001457400000000, -0.0012881800000000 ] - [ -0.0001480400000000, -0.0001745500000000, 0.0003191100000000 ] - [ -0.0001751400000000, -0.0001495300000000, -0.0004340000000000 ] - [ 0.0001745200000000, 0.0001483300000000, 0.0003490500000000 ] - [ 0.0001484600000000, -0.0001745000000000, -0.0002367200000000 ] - [ -0.0001480700000000, 0.0001746500000000, 0.0002396600000000 ] - [ -0.0003519400000000, -0.0001716500000000, -0.0446133500000000 ] - [ -0.0001573300000000, 0.0003491300000000, 0.0001942100000000 ] - [ 0.0001863800000000, -0.0003570400000000, -0.0025157100000000 ] - [ 0.0003491100000000, 0.0001578200000000, 0.0002592000000000 ] - [ 0.0001563400000000, 0.0003488800000000, -0.0003023800000000 ] - [ -0.0001578100000000, -0.0003488400000000, 0.0004591500000000 ] - [ -0.0003490300000000, 0.0001574300000000, -0.0001827000000000 ] - [ 0.0003488000000000, -0.0001576500000000, 0.0003291800000000 ] - [ -0.0055774800000000, 0.0120223700000000, 0.0080385200000000 ] - [ -0.0002545300000000, -0.0000319200000000, 0.0005161500000000 ] - [ 0.0002781700000000, 0.0000558900000000, 0.0005860800000000 ] - [ 0.0000697900000000, 0.0003607900000000, 0.0007993300000000 ] - [ 0.0001110600000000, -0.0001094600000000, -0.0004847700000000 ] - [ 0.0001078000000000, -0.0001026500000000, 0.0004234700000000 ] - [ -0.0002675900000000, 0.0001684100000000, 0.0003129300000000 ] - [ -0.0001209900000000, -0.0000101900000000, -0.0004444900000000 ] - [ -0.0000384300000000, -0.0000363800000000, -0.0012043900000000 ] - [ -0.0000374600000000, 0.0000379600000000, 0.0004305700000000 ] - [ 0.0000303400000000, -0.0000616900000000, -0.0021766500000000 ] - [ 0.0000378800000000, 0.0000375100000000, 0.0003100400000000 ] - [ 0.0000425900000000, 0.0000285400000000, 0.0008164800000000 ] - [ -0.0001797800000000, -0.0001150400000000, -0.0000281000000000 ] - [ 0.0003297700000000, 0.0001061400000000, -0.0007379800000000 ] - [ -0.0003130300000000, 0.0000542700000000, 0.0006075600000000 ] - [ 0.0056136900000000, -0.0122853300000000, 0.0085089900000000 ] - [ -0.0002019600000000, -0.0000929900000000, -0.0000549900000000 ] - [ -0.0001944600000000, 0.0000965400000000, 0.0002266700000000 ] - [ 0.0001787200000000, 0.0000693100000000, 0.0000145700000000 ] - [ 0.0000549300000000, -0.0003416400000000, -0.0006014900000000 ] - [ 0.0000827200000000, 0.0004271800000000, 0.0002445500000000 ] - [ -0.0001432100000000, 0.0000710200000000, 0.0011803900000000 ] - [ 0.0001259300000000, -0.0002328700000000, -0.0001617900000000 ] - [ 0.0001479500000000, 0.0001746500000000, 0.0001799800000000 ] - [ 0.0001751500000000, -0.0001456700000000, -0.0003016500000000 ] - [ -0.0001743200000000, 0.0001478800000000, 0.0002858000000000 ] - [ -0.0001478000000000, -0.0001745000000000, -0.0002886400000000 ] - [ -0.0001746300000000, -0.0001483400000000, 0.0002501000000000 ] - [ 0.0001736200000000, 0.0001500000000000, -0.0002682500000000 ] - [ 0.0001485300000000, -0.0001747200000000, 0.0004020900000000 ] - [ -0.0001470200000000, 0.0001733500000000, -0.0003402900000000 ] - [ -0.0003489600000000, -0.0001576200000000, 0.0001346200000000 ] - [ -0.0001480400000000, 0.0003735700000000, -0.0025157700000000 ] - [ 0.0001578100000000, -0.0003490700000000, 0.0001942800000000 ] - [ 0.0003502600000000, 0.0001585300000000, -0.0003995800000000 ] - [ 0.0001574300000000, 0.0003488100000000, 0.0003066200000000 ] - [ -0.0001576200000000, -0.0003488400000000, -0.0001633100000000 ] - [ -0.0003490100000000, 0.0001572700000000, 0.0004327500000000 ] - [ 0.0003488200000000, -0.0001579600000000, -0.0002494000000000 ] - [ 0.0000112500000000, -0.0002005300000000, -0.0000933700000000 ] - [ -0.0051322200000000, 0.0106974400000000, 0.0071002800000000 ] - [ 0.0004724700000000, 0.0000374600000000, -0.0001618200000000 ] - [ 0.0000878400000000, 0.0004370700000000, -0.0001373300000000 ] - [ 0.0001038700000000, 0.0000548100000000, 0.0004878700000000 ] - [ -0.0001034500000000, -0.0000547800000000, -0.0009184200000000 ] - [ 0.0000550000000000, -0.0001030700000000, 0.0008592500000000 ] - [ -0.0000544800000000, 0.0001034900000000, -0.0013220900000000 ] - [ 0.0001041600000000, -0.0000553900000000, -0.0005143200000000 ] - [ -0.0000630300000000, -0.0001080100000000, 0.0011853100000000 ] - [ 0.0000549000000000, 0.0001043800000000, -0.0005214200000000 ] - [ -0.0001129400000000, 0.0000506400000000, 0.0012265100000000 ] - [ -0.0000006900000000, 0.0000000300000000, 0.0011087300000000 ] - [ 0.0000004000000000, -0.0000002900000000, -0.0008075500000000 ] - [ 0.0001038200000000, 0.0000550700000000, -0.0018337900000000 ] - [ -0.0000995300000000, -0.0000477600000000, 0.0011872200000000 ] - [ 0.0000552800000000, -0.0001033300000000, -0.0012037700000000 ] - [ -0.0000548800000000, 0.0001028100000000, 0.0008897100000000 ] - [ 0.0000666300000000, 0.0000293400000000, 0.0150065700000000 ] - [ -0.0000556500000000, -0.0001044800000000, -0.0010113500000000 ] - [ 0.0001066500000000, -0.0000005500000000, 0.0153278900000000 ] - [ -0.0001043100000000, 0.0000551100000000, -0.0007842100000000 ] - [ -0.0000004500000000, 0.0000000100000000, -0.0008897000000000 ] - [ 0.0000099700000000, 0.0000009700000000, 0.0012259900000000 ] - [ 0.0000271500000000, 0.0000583200000000, 0.0001139400000000 ] - [ -0.0014859800000000, -0.0005320000000000, -0.0003211200000000 ] - [ -0.0004742100000000, 0.0002416800000000, -0.0007003600000000 ] - [ 0.0000287000000000, 0.0000111600000000, -0.0001969400000000 ] - [ 0.0001346500000000, 0.0004930800000000, 0.0001374100000000 ] - [ -0.0000945700000000, -0.0005775700000000, -0.0008227500000000 ] - [ 0.0000630400000000, 0.0000823100000000, -0.0001386400000000 ] - [ 0.0004711100000000, -0.0003490300000000, 0.0000881300000000 ] - [ -0.0012095200000000, -0.0006078500000000, -0.0013517600000000 ] - [ 0.0012133600000000, 0.0006093800000000, -0.0013507200000000 ] - [ 0.0001463400000000, 0.0005238700000000, -0.0008139900000000 ] - [ -0.0001147600000000, -0.0000302100000000, -0.0001310900000000 ] - [ -0.0005221500000000, 0.0002971900000000, 0.0000776500000000 ] - [ -0.0000815700000000, -0.0004402400000000, 0.0001267400000000 ] - [ 0.0000231000000000, 0.0000408900000000, -0.0001894900000000 ] - [ 0.0000250100000000, -0.0001108200000000, 0.0001039200000000 ] - [ 0.0014371500000000, 0.0005862200000000, -0.0003405200000000 ] - [ 0.0004208100000000, -0.0002929800000000, -0.0006915100000000 ] - [ -0.0000899900000000, -0.0000669900000000, -0.0000176600000000 ] - [ 0.0000899400000000, 0.0000667200000000, -0.0000185500000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0002327000000000, 0.0006246100000000, 0.0001111300000000 ] - [ 0.0001732700000000, 0.0001333100000000, 0.0009180500000000 ] - [ -0.0002637200000000, 0.0000502600000000, 0.0001536200000000 ] - [ -0.0054765700000000, 0.0007181300000000, -0.0063948600000000 ] - [ 0.0004117400000000, -0.0001589400000000, 0.0000000000000000 ] - [ 0.0191724600000000, 0.0070456900000000, 0.0000000000000000 ] - [ 0.0006711600000000, 0.0000677600000000, 0.0000000000000000 ] - [ 0.0033328800000000, -0.0027678300000000, 0.0000000000000000 ] - [ 0.0001431400000000, -0.0024500100000000, -0.0025808800000000 ] - [ -0.0001019800000000, 0.0000106800000000, -0.0003419300000000 ] - [ 0.0006444900000000, -0.0001146000000000, -0.0003347100000000 ] - [ 0.0186491200000000, -0.0001210600000000, 0.0005317200000000 ] - [ 0.0005998800000000, 0.0000520100000000, 0.0008172500000000 ] - [ -0.0013805900000000, 0.0000237200000000, -0.0002306700000000 ] - [ -0.0016868800000000, -0.0022944900000000, -0.0037472300000000 ] - [ 0.0011928500000000, -0.0000602800000000, -0.0003904000000000 ] - [ -0.0001019800000000, 0.0000106800000000, 0.0003419300000000 ] - [ 0.0001431400000000, -0.0024500100000000, 0.0025808800000000 ] - [ 0.0186491200000000, -0.0001210600000000, -0.0005317200000000 ] - [ 0.0006444900000000, -0.0001146000000000, 0.0003347100000000 ] - [ -0.0012746600000000, 0.0006686900000000, 0.0000000000000000 ] - [ 0.0002960400000000, -0.0002758900000000, 0.0000000000000000 ] - [ -0.0046461000000000, 0.0063178600000000, 0.0000000000000000 ] - [ -0.0009425000000000, -0.0003518000000000, 0.0000000000000000 ] - [ -0.0003104600000000, -0.0013345500000000, 0.0000000000000000 ] - [ 0.0000703500000000, 0.0002412300000000, 0.0000000000000000 ] - [ 0.0380838300000000, -0.0156058100000000, 0.0000000000000000 ] - [ 0.0002738400000000, 0.0001133200000000, 0.0000000000000000 ] - [ -0.0012428800000000, 0.0002049000000000, 0.0000000000000000 ] - [ 0.0003350100000000, 0.0003540700000000, 0.0000000000000000 ] - [ 0.0007475600000000, 0.0002314000000000, 0.0000000000000000 ] - [ 0.0000370100000000, 0.0001447900000000, 0.0000000000000000 ] - [ -0.0029493600000000, -0.0013362700000000, 0.0000000000000000 ] - [ -0.0005940000000000, -0.0001797800000000, 0.0000000000000000 ] - [ 0.0183160200000000, 0.0077603900000000, 0.0000000000000000 ] - [ 0.0005855100000000, 0.0000548500000000, 0.0000000000000000 ] - [ -0.0009068000000000, 0.0004847200000000, -0.0008941900000000 ] - [ 0.0007450100000000, -0.0002240400000000, 0.0001451400000000 ] - [ -0.0005443800000000, 0.0001256400000000, 0.0004876600000000 ] - [ -0.0003094700000000, -0.0001499700000000, 0.0007335500000000 ] - [ -0.0002637200000000, 0.0000502600000000, -0.0001536200000000 ] - [ -0.0054765700000000, 0.0007181300000000, 0.0063948600000000 ] - [ 0.0002327000000000, 0.0006246100000000, -0.0001111300000000 ] - [ 0.0001732700000000, 0.0001333100000000, -0.0009180500000000 ] - [ -0.0036144800000000, 0.0018934600000000, 0.0000000000000000 ] - [ -0.0004857800000000, -0.0001066600000000, 0.0000000000000000 ] - [ -0.0023243400000000, -0.0005655800000000, 0.0000000000000000 ] - [ -0.0005539100000000, 0.0002091000000000, 0.0000000000000000 ] - [ -0.0003179900000000, 0.0001502800000000, -0.0000178300000000 ] - [ -0.0051539000000000, 0.0023417100000000, -0.0053759600000000 ] - [ -0.0018649400000000, -0.0006051600000000, 0.0004650300000000 ] - [ -0.0006468400000000, 0.0001184000000000, -0.0003228400000000 ] - [ -0.0009068000000000, 0.0004847200000000, 0.0008941900000000 ] - [ 0.0007450100000000, -0.0002240400000000, -0.0001451400000000 ] - [ -0.0003094700000000, -0.0001499700000000, -0.0007335500000000 ] - [ -0.0005443800000000, 0.0001256400000000, -0.0004876600000000 ] - [ -0.0051539000000000, 0.0023417100000000, 0.0053759600000000 ] - [ -0.0003179900000000, 0.0001502800000000, 0.0000178300000000 ] - [ -0.0006468400000000, 0.0001184000000000, 0.0003228400000000 ] - [ -0.0018649400000000, -0.0006051600000000, -0.0004650300000000 ] - [ 0.0006440200000000, 0.0003749400000000, 0.0000000000000000 ] - [ -0.0059233300000000, -0.0039787100000000, 0.0000000000000000 ] - [ -0.0000800400000000, 0.0003307000000000, 0.0000000000000000 ] - [ 0.0020292300000000, 0.0001381700000000, 0.0000000000000000 ] - [ -0.0004001500000000, -0.0003438400000000, 0.0000000000000000 ] - [ -0.0003985300000000, 0.0086015500000000, 0.0000000000000000 ] - [ -0.0001089600000000, -0.0000031000000000, 0.0000000000000000 ] - [ -0.0059256300000000, 0.0008734900000000, 0.0000000000000000 ] - [ 0.0001957600000000, -0.0003862700000000, 0.0000000000000000 ] - [ -0.0031628300000000, -0.0014455500000000, 0.0000000000000000 ] - [ 0.0000105800000000, -0.0003070400000000, 0.0000000000000000 ] - [ 0.0009118700000000, -0.0038838600000000, 0.0000000000000000 ] - [ 0.0002694000000000, 0.0002375500000000, 0.0000000000000000 ] - [ 0.0422862100000000, -0.0135432000000000, 0.0000000000000000 ] - [ -0.0006667200000000, 0.0000361500000000, 0.0000000000000000 ] - [ -0.0067069600000000, -0.0037870600000000, 0.0000000000000000 ] - [ 0.0005998800000000, 0.0000520100000000, -0.0008172500000000 ] - [ -0.0013805900000000, 0.0000237200000000, 0.0002306700000000 ] - [ 0.0011928500000000, -0.0000602800000000, 0.0003904000000000 ] - [ -0.0016868800000000, -0.0022944900000000, 0.0037472300000000 ] - [ -0.1852676300000000, 0.0147619500000000, 0.0000000000000000 ] - [ -0.0009015800000000, -0.0000231200000000, 0.0000000000000000 ] - [ 0.0028008800000000, 0.0152466900000000, 0.0000000000000000 ] - [ -0.0002492300000000, -0.0001093400000000, 0.0000000000000000 ] - [ -0.0014272700000000, 0.0000203400000000, 0.0000000000000000 ] - [ 0.0123131600000000, 0.0156312300000000, 0.0000000000000000 ] - [ -0.0009433800000000, -0.0001401000000000, 0.0000000000000000 ] - [ -0.0042830000000000, 0.0024208800000000, 0.0000000000000000 ] - [ 0.0341479400000000, -0.0054004100000000, 0.0000000000000000 ] - [ 0.0004718900000000, -0.0000387600000000, 0.0000000000000000 ] - [ 0.0010532300000000, -0.0000542300000000, 0.0000000000000000 ] - [ 0.0096956400000000, 0.0031838000000000, 0.0000000000000000 ] - [ 0.0009445100000000, 0.0001088300000000, 0.0000000000000000 ] - [ 0.0299059200000000, -0.0151855400000000, 0.0000000000000000 ] - [ 0.0050320200000000, -0.0008227500000000, 0.0000000000000000 ] - [ 0.0002054600000000, 0.0003130200000000, 0.0000000000000000 ] - [ 0.0038518700000000, -0.0036241600000000, 0.0000000000000000 ] - [ 0.0012023300000000, 0.0000951400000000, 0.0000000000000000 ] - [ -0.0003017600000000, -0.0001809900000000, 0.0000000000000000 ] - [ -0.0008388700000000, -0.0038442400000000, 0.0000000000000000 ] - [ -0.0036360100000000, -0.0012129500000000, -0.0009654100000000 ] - [ 0.0009130300000000, 0.0002190800000000, -0.0004029200000000 ] - [ 0.0006355400000000, -0.0004871000000000, -0.0007620200000000 ] - [ -0.0007952600000000, 0.0000769000000000, -0.0002607200000000 ] - [ 0.0033851100000000, 0.0007587400000000, 0.0008587200000000 ] - [ 0.0011011700000000, -0.0001989100000000, 0.0003080000000000 ] - [ -0.0008807800000000, 0.0003137100000000, 0.0018318300000000 ] - [ -0.0023562100000000, -0.0036603200000000, 0.0036324000000000 ] - [ 0.0003506800000000, 0.0002727200000000, -0.0005422900000000 ] - [ 0.0003506800000000, 0.0002727200000000, 0.0005422900000000 ] - [ 0.0011011700000000, -0.0001989100000000, -0.0003080000000000 ] - [ -0.0008807800000000, 0.0003137100000000, -0.0018318300000000 ] - [ -0.0023562100000000, -0.0036603200000000, -0.0036324000000000 ] - [ 0.0033851100000000, 0.0007587400000000, -0.0008587200000000 ] - [ -0.0007952600000000, 0.0000769000000000, 0.0002607200000000 ] - [ -0.0036360100000000, -0.0012129500000000, 0.0009654100000000 ] - [ 0.0009130300000000, 0.0002190800000000, 0.0004029200000000 ] - [ 0.0006355400000000, -0.0004871000000000, 0.0007620200000000 ] - [ 0.0006658400000000, 0.0011559600000000, -0.0040415500000000 ] - [ 0.0006658400000000, 0.0011559600000000, 0.0040415500000000 ]- atom: 81 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002377100000000, -0.0006252300000000, -0.0016913700000000 ] - [ -0.0001757300000000, -0.0001338200000000, 0.0006608800000000 ] - [ 0.0002671500000000, -0.0000517000000000, 0.0014230200000000 ] - [ 0.0054617700000000, -0.0007008500000000, 0.0048007200000000 ] - [ -0.0004854600000000, 0.0000828700000000, 0.0000000000000000 ] - [ -0.0188882400000000, -0.0062576400000000, 0.0000000000000000 ] - [ -0.0005969800000000, -0.0001423200000000, 0.0000000000000000 ] - [ -0.0032487700000000, 0.0028277200000000, 0.0000000000000000 ] - [ -0.0000297600000000, 0.0028957100000000, 0.0031369800000000 ] - [ -0.0000220900000000, -0.0004659300000000, 0.0009149800000000 ] - [ -0.0001881000000000, -0.0000098600000000, -0.0002394600000000 ] - [ -0.0191248500000000, 0.0002420600000000, -0.0018776400000000 ] - [ -0.0004780300000000, -0.0005078400000000, -0.0002423700000000 ] - [ 0.0009259100000000, -0.0001524300000000, -0.0003440600000000 ] - [ 0.0015775700000000, 0.0027379700000000, 0.0031779200000000 ] - [ -0.0007358800000000, 0.0001861200000000, -0.0001800500000000 ] - [ -0.0000220900000000, -0.0004659300000000, -0.0009149800000000 ] - [ -0.0000297600000000, 0.0028957100000000, -0.0031369800000000 ] - [ -0.0191248500000000, 0.0002420600000000, 0.0018776400000000 ] - [ -0.0001881000000000, -0.0000098600000000, 0.0002394600000000 ] - [ 0.0015687900000000, -0.0003224300000000, 0.0000000000000000 ] - [ 0.0000521500000000, -0.0000207100000000, 0.0000000000000000 ] - [ 0.0043033900000000, -0.0060176600000000, 0.0000000000000000 ] - [ 0.0006471800000000, 0.0000019900000000, 0.0000000000000000 ] - [ -0.0000449200000000, 0.0010346100000000, 0.0000000000000000 ] - [ 0.0002809900000000, 0.0000564000000000, 0.0000000000000000 ] - [ -0.0344680200000000, 0.0133033400000000, 0.0000000000000000 ] - [ -0.0005724900000000, 0.0002366900000000, 0.0000000000000000 ] - [ 0.0005473300000000, -0.0005213700000000, 0.0000000000000000 ] - [ -0.0006532100000000, 0.0003422800000000, 0.0000000000000000 ] - [ -0.0004255700000000, -0.0009247600000000, 0.0000000000000000 ] - [ 0.0006590800000000, 0.0001714200000000, 0.0000000000000000 ] - [ 0.0032457000000000, 0.0020499500000000, 0.0000000000000000 ] - [ 0.0002806100000000, -0.0005174200000000, 0.0000000000000000 ] - [ -0.0191634900000000, -0.0080176200000000, 0.0000000000000000 ] - [ 0.0001124800000000, -0.0003689300000000, 0.0000000000000000 ] - [ 0.0010342800000000, -0.0009380100000000, 0.0003201600000000 ] - [ -0.0012017600000000, 0.0000968900000000, 0.0004307700000000 ] - [ 0.0009987500000000, 0.0000003500000000, 0.0000823100000000 ] - [ 0.0001825700000000, 0.0006063000000000, -0.0001612200000000 ] - [ 0.0002671500000000, -0.0000517000000000, -0.0014230200000000 ] - [ 0.0054617700000000, -0.0007008500000000, -0.0048007200000000 ] - [ -0.0002377100000000, -0.0006252300000000, 0.0016913700000000 ] - [ -0.0001757300000000, -0.0001338200000000, -0.0006608800000000 ] - [ 0.0035431600000000, -0.0019769300000000, 0.0000000000000000 ] - [ 0.0004101400000000, 0.0001821700000000, 0.0000000000000000 ] - [ 0.0024011300000000, 0.0004959300000000, 0.0000000000000000 ] - [ 0.0006301100000000, -0.0001345500000000, 0.0000000000000000 ] - [ 0.0004463000000000, 0.0003043700000000, 0.0005884800000000 ] - [ 0.0050363100000000, -0.0028096800000000, 0.0059554000000000 ] - [ 0.0023203000000000, 0.0004856800000000, -0.0010437300000000 ] - [ 0.0001920000000000, 0.0000072400000000, -0.0002495100000000 ] - [ 0.0010342800000000, -0.0009380100000000, -0.0003201600000000 ] - [ -0.0012017600000000, 0.0000968900000000, -0.0004307700000000 ] - [ 0.0001825700000000, 0.0006063000000000, 0.0001612200000000 ] - [ 0.0009987500000000, 0.0000003500000000, -0.0000823100000000 ] - [ 0.0050363100000000, -0.0028096800000000, -0.0059554000000000 ] - [ 0.0004463000000000, 0.0003043700000000, -0.0005884800000000 ] - [ 0.0001920000000000, 0.0000072400000000, 0.0002495100000000 ] - [ 0.0023203000000000, 0.0004856800000000, 0.0010437300000000 ] - [ -0.0003443000000000, -0.0000258600000000, 0.0000000000000000 ] - [ 0.0062444600000000, 0.0036477500000000, 0.0000000000000000 ] - [ -0.0002716800000000, -0.0000329100000000, 0.0000000000000000 ] - [ -0.0023316400000000, -0.0004885200000000, 0.0000000000000000 ] - [ 0.0000537900000000, 0.0000463200000000, 0.0000000000000000 ] - [ 0.0007477400000000, -0.0083219400000000, 0.0000000000000000 ] - [ 0.0004047300000000, -0.0003469400000000, 0.0000000000000000 ] - [ 0.0056225900000000, -0.0005163600000000, 0.0000000000000000 ] - [ -0.0008943000000000, 0.0000712600000000, 0.0000000000000000 ] - [ 0.0028493000000000, 0.0021340000000000, 0.0000000000000000 ] - [ 0.0003008200000000, -0.0003913700000000, 0.0000000000000000 ] - [ -0.0002073500000000, 0.0042138800000000, 0.0000000000000000 ] - [ 0.0000485300000000, 0.0004593500000000, 0.0000000000000000 ] - [ -0.0466483900000000, 0.0149443600000000, 0.0000000000000000 ] - [ -0.0000295600000000, 0.0002786900000000, 0.0000000000000000 ] - [ 0.0074249500000000, 0.0034726700000000, 0.0000000000000000 ] - [ -0.0004780300000000, -0.0005078400000000, 0.0002423700000000 ] - [ 0.0009259100000000, -0.0001524300000000, 0.0003440600000000 ] - [ -0.0007358800000000, 0.0001861200000000, 0.0001800500000000 ] - [ 0.0015775700000000, 0.0027379700000000, -0.0031779200000000 ] - [ 0.1860101200000000, -0.0149116700000000, 0.0000000000000000 ] - [ 0.0006917600000000, -0.0000888600000000, 0.0000000000000000 ] - [ -0.0026346400000000, -0.0154290800000000, 0.0000000000000000 ] - [ 0.0001348100000000, 0.0003169000000000, 0.0000000000000000 ] - [ 0.0016370000000000, -0.0001288300000000, 0.0000000000000000 ] - [ -0.0124854700000000, -0.0157415100000000, 0.0000000000000000 ] - [ 0.0010595700000000, 0.0003484100000000, 0.0000000000000000 ] - [ 0.0040682700000000, -0.0023110300000000, 0.0000000000000000 ] - [ -0.0339819100000000, 0.0052825000000000, 0.0000000000000000 ] - [ -0.0004783500000000, 0.0000408800000000, 0.0000000000000000 ] - [ -0.0008454900000000, 0.0001640800000000, 0.0000000000000000 ] - [ -0.0099114300000000, -0.0033263900000000, 0.0000000000000000 ] - [ -0.0008402200000000, -0.0003173100000000, 0.0000000000000000 ] - [ -0.0301218400000000, 0.0154909000000000, 0.0000000000000000 ] - [ -0.0048240500000000, 0.0007250200000000, 0.0000000000000000 ] - [ -0.0003112300000000, -0.0005226600000000, 0.0000000000000000 ] - [ -0.0037474300000000, 0.0038214900000000, 0.0000000000000000 ] - [ -0.0014091500000000, 0.0000152900000000, 0.0000000000000000 ] - [ 0.0003059800000000, 0.0001810200000000, 0.0000000000000000 ] - [ 0.0008513700000000, 0.0038585700000000, 0.0000000000000000 ] - [ 0.0037016400000000, 0.0011446300000000, 0.0009635600000000 ] - [ -0.0009616800000000, -0.0001682800000000, 0.0004115900000000 ] - [ -0.0006851000000000, 0.0004378300000000, 0.0007573500000000 ] - [ 0.0008478400000000, -0.0000246700000000, 0.0002504200000000 ] - [ -0.0033307700000000, -0.0007030000000000, -0.0008416700000000 ] - [ -0.0010502400000000, 0.0001453300000000, -0.0003130400000000 ] - [ 0.0008163500000000, -0.0002634200000000, -0.0018458100000000 ] - [ 0.0022826300000000, 0.0036096900000000, -0.0036255400000000 ] - [ -0.0003538300000000, -0.0002721700000000, 0.0005416200000000 ] - [ -0.0003538300000000, -0.0002721700000000, -0.0005416200000000 ] - [ -0.0010502400000000, 0.0001453300000000, 0.0003130400000000 ] - [ 0.0008163500000000, -0.0002634200000000, 0.0018458100000000 ] - [ 0.0022826300000000, 0.0036096900000000, 0.0036255400000000 ] - [ -0.0033307700000000, -0.0007030000000000, 0.0008416700000000 ] - [ 0.0008478400000000, -0.0000246700000000, -0.0002504200000000 ] - [ 0.0037016400000000, 0.0011446300000000, -0.0009635600000000 ] - [ -0.0009616800000000, -0.0001682800000000, -0.0004115900000000 ] - [ -0.0006851000000000, 0.0004378300000000, -0.0007573500000000 ] - [ -0.0006520700000000, -0.0011608100000000, 0.0040520500000000 ] - [ -0.0006520700000000, -0.0011608100000000, -0.0040520500000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008073200000000, -0.0021898100000000, -0.0008554600000000 ] - [ -0.0000680600000000, -0.0007387800000000, 0.0005662600000000 ] - [ -0.0001229200000000, 0.0006936300000000, 0.0010407800000000 ] - [ 0.0031278200000000, 0.0019584300000000, 0.0016826600000000 ] - [ 0.0000426500000000, -0.0001043200000000, 0.0000000000000000 ] - [ 0.0020644100000000, 0.0298156100000000, 0.0000000000000000 ] - [ 0.0001094900000000, 0.0000251200000000, 0.0000000000000000 ] - [ 0.0030890800000000, -0.0078426000000000, 0.0000000000000000 ] - [ -0.0025657800000000, -0.0047692900000000, -0.0056311500000000 ] - [ 0.0002725800000000, -0.0009489500000000, 0.0010622800000000 ] - [ -0.0000754200000000, -0.0006688200000000, 0.0006460800000000 ] - [ -0.0003677100000000, 0.0191044600000000, 0.0005526200000000 ] - [ 0.0003855800000000, 0.0005468200000000, -0.0004725000000000 ] - [ -0.0004059200000000, -0.0006741800000000, -0.0006615300000000 ] - [ -0.0048907300000000, -0.0016536900000000, -0.0056261000000000 ] - [ 0.0005326300000000, -0.0027427600000000, -0.0002246300000000 ] - [ 0.0002725800000000, -0.0009489500000000, -0.0010622800000000 ] - [ -0.0025657800000000, -0.0047692900000000, 0.0056311500000000 ] - [ -0.0003677100000000, 0.0191044600000000, -0.0005526200000000 ] - [ -0.0000754200000000, -0.0006688200000000, -0.0006460800000000 ] - [ 0.0004374700000000, -0.0010535200000000, 0.0000000000000000 ] - [ 0.0001411200000000, -0.0007741800000000, 0.0000000000000000 ] - [ 0.0023784500000000, -0.0022773300000000, 0.0000000000000000 ] - [ -0.0000692000000000, 0.0001325300000000, 0.0000000000000000 ] - [ -0.0014915500000000, -0.0044484400000000, 0.0000000000000000 ] - [ 0.0002604100000000, 0.0003846300000000, 0.0000000000000000 ] - [ -0.0110290200000000, 0.0231660400000000, 0.0000000000000000 ] - [ 0.0000460200000000, -0.0004141700000000, 0.0000000000000000 ] - [ -0.0000219100000000, -0.0017387100000000, 0.0000000000000000 ] - [ -0.0003011400000000, 0.0003694000000000, 0.0000000000000000 ] - [ 0.0001663100000000, -0.0023777800000000, 0.0000000000000000 ] - [ 0.0001904000000000, 0.0005574000000000, 0.0000000000000000 ] - [ -0.0075223400000000, 0.0003359900000000, 0.0000000000000000 ] - [ 0.0001389300000000, -0.0007172900000000, 0.0000000000000000 ] - [ 0.0084211100000000, 0.0314876500000000, 0.0000000000000000 ] - [ 0.0000923600000000, -0.0011850800000000, 0.0000000000000000 ] - [ 0.0005060300000000, -0.0011846300000000, 0.0000762200000000 ] - [ -0.0003635900000000, 0.0005066300000000, 0.0011424700000000 ] - [ 0.0000742800000000, 0.0005255000000000, 0.0002818800000000 ] - [ -0.0001963500000000, 0.0001561500000000, 0.0006331300000000 ] - [ -0.0001229200000000, 0.0006936300000000, -0.0010407800000000 ] - [ 0.0031278200000000, 0.0019584300000000, -0.0016826600000000 ] - [ 0.0008073200000000, -0.0021898100000000, 0.0008554600000000 ] - [ -0.0000680600000000, -0.0007387800000000, -0.0005662600000000 ] - [ 0.0009732900000000, -0.0004264900000000, 0.0000000000000000 ] - [ -0.0001832500000000, -0.0003093900000000, 0.0000000000000000 ] - [ -0.0003118600000000, -0.0004965700000000, 0.0000000000000000 ] - [ -0.0000872100000000, 0.0003912300000000, 0.0000000000000000 ] - [ -0.0000566700000000, 0.0002666300000000, -0.0000008700000000 ] - [ 0.0026539600000000, -0.0002342600000000, 0.0030025400000000 ] - [ -0.0003754500000000, 0.0008076000000000, 0.0002489700000000 ] - [ -0.0003209500000000, -0.0003630100000000, -0.0003298200000000 ] - [ 0.0005060300000000, -0.0011846300000000, -0.0000762200000000 ] - [ -0.0003635900000000, 0.0005066300000000, -0.0011424700000000 ] - [ -0.0001963500000000, 0.0001561500000000, -0.0006331300000000 ] - [ 0.0000742800000000, 0.0005255000000000, -0.0002818800000000 ] - [ 0.0026539600000000, -0.0002342600000000, -0.0030025400000000 ] - [ -0.0000566700000000, 0.0002666300000000, 0.0000008700000000 ] - [ -0.0003209500000000, -0.0003630100000000, 0.0003298200000000 ] - [ -0.0003754500000000, 0.0008076000000000, -0.0002489700000000 ] - [ 0.0003397000000000, 0.0007680500000000, 0.0000000000000000 ] - [ -0.0034658000000000, 0.0078383100000000, 0.0000000000000000 ] - [ -0.0000875100000000, -0.0000881400000000, 0.0000000000000000 ] - [ -0.0001084600000000, -0.0033107100000000, 0.0000000000000000 ] - [ -0.0002418600000000, 0.0004354900000000, 0.0000000000000000 ] - [ 0.0018919900000000, -0.0035115700000000, 0.0000000000000000 ] - [ 0.0002611800000000, -0.0005229400000000, 0.0000000000000000 ] - [ 0.0006969100000000, 0.0013390900000000, 0.0000000000000000 ] - [ -0.0005708100000000, 0.0008807000000000, 0.0000000000000000 ] - [ -0.0025512500000000, -0.0006100400000000, 0.0000000000000000 ] - [ 0.0004771900000000, 0.0000686300000000, 0.0000000000000000 ] - [ 0.0000433000000000, -0.0072232100000000, 0.0000000000000000 ] - [ -0.0000540800000000, 0.0003278700000000, 0.0000000000000000 ] - [ -0.0143647800000000, 0.0208549800000000, 0.0000000000000000 ] - [ -0.0004712100000000, -0.0002437200000000, 0.0000000000000000 ] - [ 0.0032131900000000, 0.0042413400000000, 0.0000000000000000 ] - [ 0.0003855800000000, 0.0005468200000000, 0.0004725000000000 ] - [ -0.0004059200000000, -0.0006741800000000, 0.0006615300000000 ] - [ 0.0005326300000000, -0.0027427600000000, 0.0002246300000000 ] - [ -0.0048907300000000, -0.0016536900000000, 0.0056261000000000 ] - [ 0.0148586300000000, -0.1713086300000000, 0.0000000000000000 ] - [ -0.0000708300000000, 0.0011055300000000, 0.0000000000000000 ] - [ 0.0154277500000000, 0.0298472100000000, 0.0000000000000000 ] - [ -0.0003303900000000, 0.0009987400000000, 0.0000000000000000 ] - [ 0.0000286400000000, -0.0012005700000000, 0.0000000000000000 ] - [ 0.0281330800000000, 0.0123259200000000, 0.0000000000000000 ] - [ -0.0002807900000000, -0.0008998600000000, 0.0000000000000000 ] - [ -0.0024621400000000, 0.0118769900000000, 0.0000000000000000 ] - [ -0.0159682300000000, -0.0075406700000000, 0.0000000000000000 ] - [ 0.0000608300000000, -0.0011939400000000, 0.0000000000000000 ] - [ -0.0000052000000000, 0.0011439400000000, 0.0000000000000000 ] - [ 0.0031460800000000, -0.0046260000000000, 0.0000000000000000 ] - [ 0.0003297800000000, -0.0002983600000000, 0.0000000000000000 ] - [ -0.0154548700000000, 0.0027921200000000, 0.0000000000000000 ] - [ 0.0008790400000000, 0.0025926800000000, 0.0000000000000000 ] - [ 0.0002109600000000, 0.0001575500000000, 0.0000000000000000 ] - [ -0.0013287700000000, 0.0039095500000000, 0.0000000000000000 ] - [ -0.0001439100000000, -0.0010491200000000, 0.0000000000000000 ] - [ 0.0000191900000000, 0.0012476200000000, 0.0000000000000000 ] - [ -0.0012967600000000, 0.0077798100000000, 0.0000000000000000 ] - [ -0.0017644600000000, 0.0042475600000000, 0.0054923200000000 ] - [ 0.0004776600000000, 0.0013189800000000, -0.0003995800000000 ] - [ -0.0003687300000000, 0.0002323700000000, 0.0005790300000000 ] - [ 0.0001161700000000, 0.0016182200000000, -0.0008809700000000 ] - [ 0.0000433900000000, -0.0013268900000000, 0.0003523400000000 ] - [ -0.0001987300000000, -0.0000824200000000, -0.0004360300000000 ] - [ 0.0003531500000000, -0.0016098700000000, 0.0013473700000000 ] - [ -0.0028029500000000, 0.0025834400000000, -0.0051159400000000 ] - [ 0.0003509600000000, 0.0014434600000000, -0.0005134500000000 ] - [ 0.0003509600000000, 0.0014434600000000, 0.0005134500000000 ] - [ -0.0001987300000000, -0.0000824200000000, 0.0004360300000000 ] - [ 0.0003531500000000, -0.0016098700000000, -0.0013473700000000 ] - [ -0.0028029500000000, 0.0025834400000000, 0.0051159400000000 ] - [ 0.0000433900000000, -0.0013268900000000, -0.0003523400000000 ] - [ 0.0001161700000000, 0.0016182200000000, 0.0008809700000000 ] - [ -0.0017644600000000, 0.0042475600000000, -0.0054923200000000 ] - [ 0.0004776600000000, 0.0013189800000000, 0.0003995800000000 ] - [ -0.0003687300000000, 0.0002323700000000, -0.0005790300000000 ] - [ 0.0010959500000000, -0.0025247100000000, -0.0014615500000000 ] - [ 0.0010959500000000, -0.0025247100000000, 0.0014615500000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008023700000000, 0.0021894100000000, -0.0007237700000000 ] - [ 0.0000701100000000, 0.0007395400000000, 0.0010099000000000 ] - [ 0.0001238100000000, -0.0006959900000000, 0.0005382000000000 ] - [ -0.0031168600000000, -0.0019619700000000, -0.0032478100000000 ] - [ -0.0001162300000000, 0.0000257000000000, 0.0000000000000000 ] - [ -0.0005075100000000, -0.0269178900000000, 0.0000000000000000 ] - [ -0.0000341600000000, -0.0000959700000000, 0.0000000000000000 ] - [ -0.0030155100000000, 0.0079396900000000, 0.0000000000000000 ] - [ 0.0027036000000000, 0.0052352900000000, 0.0062130500000000 ] - [ -0.0003994200000000, 0.0004936900000000, -0.0004927200000000 ] - [ 0.0005283200000000, 0.0005450300000000, -0.0012142300000000 ] - [ -0.0000922700000000, -0.0190042200000000, -0.0018844400000000 ] - [ -0.0002600300000000, -0.0009970000000000, 0.0010450700000000 ] - [ -0.0000501100000000, 0.0005508800000000, 0.0000882100000000 ] - [ 0.0047504500000000, 0.0021060100000000, 0.0050441500000000 ] - [ -0.0000808500000000, 0.0028688300000000, -0.0003524800000000 ] - [ -0.0003994200000000, 0.0004936900000000, 0.0004927200000000 ] - [ 0.0027036000000000, 0.0052352900000000, -0.0062130500000000 ] - [ -0.0000922700000000, -0.0190042200000000, 0.0018844400000000 ] - [ 0.0005283200000000, 0.0005450300000000, 0.0012142300000000 ] - [ -0.0001356100000000, 0.0014050300000000, 0.0000000000000000 ] - [ 0.0002098000000000, 0.0004749100000000, 0.0000000000000000 ] - [ -0.0027198600000000, 0.0025503800000000, 0.0000000000000000 ] - [ -0.0002281500000000, -0.0004831700000000, 0.0000000000000000 ] - [ 0.0011478500000000, 0.0041553100000000, 0.0000000000000000 ] - [ 0.0000884700000000, -0.0000906700000000, 0.0000000000000000 ] - [ 0.0122096600000000, -0.0238138800000000, 0.0000000000000000 ] - [ -0.0003427600000000, 0.0007649800000000, 0.0000000000000000 ] - [ -0.0006759000000000, 0.0014238400000000, 0.0000000000000000 ] - [ -0.0000144900000000, 0.0003253500000000, 0.0000000000000000 ] - [ 0.0001404300000000, 0.0016783800000000, 0.0000000000000000 ] - [ 0.0005066500000000, -0.0002442600000000, 0.0000000000000000 ] - [ 0.0078582500000000, 0.0003583300000000, 0.0000000000000000 ] - [ -0.0004551000000000, 0.0000202200000000, 0.0000000000000000 ] - [ -0.0108543100000000, -0.0347568500000000, 0.0000000000000000 ] - [ 0.0006042000000000, 0.0008702100000000, 0.0000000000000000 ] - [ -0.0003819200000000, 0.0007271100000000, -0.0006483000000000 ] - [ -0.0000901100000000, -0.0006371700000000, -0.0005682400000000 ] - [ 0.0003796400000000, -0.0003992700000000, 0.0002924400000000 ] - [ 0.0000707600000000, 0.0002957500000000, -0.0000601700000000 ] - [ 0.0001238100000000, -0.0006959900000000, -0.0005382000000000 ] - [ -0.0031168600000000, -0.0019619700000000, 0.0032478100000000 ] - [ -0.0008023700000000, 0.0021894100000000, 0.0007237700000000 ] - [ 0.0000701100000000, 0.0007395400000000, -0.0010099000000000 ] - [ -0.0010527600000000, 0.0003590900000000, 0.0000000000000000 ] - [ 0.0001076500000000, 0.0003832500000000, 0.0000000000000000 ] - [ 0.0003883100000000, 0.0004185400000000, 0.0000000000000000 ] - [ 0.0001619400000000, -0.0003146500000000, 0.0000000000000000 ] - [ 0.0001827500000000, 0.0001909200000000, 0.0005735500000000 ] - [ -0.0027901500000000, -0.0002073300000000, -0.0024467100000000 ] - [ 0.0008311500000000, -0.0009381500000000, -0.0008224100000000 ] - [ -0.0001346100000000, 0.0004886900000000, -0.0002420200000000 ] - [ -0.0003819200000000, 0.0007271100000000, 0.0006483000000000 ] - [ -0.0000901100000000, -0.0006371700000000, 0.0005682400000000 ] - [ 0.0000707600000000, 0.0002957500000000, 0.0000601700000000 ] - [ 0.0003796400000000, -0.0003992700000000, -0.0002924400000000 ] - [ -0.0027901500000000, -0.0002073300000000, 0.0024467100000000 ] - [ 0.0001827500000000, 0.0001909200000000, -0.0005735500000000 ] - [ -0.0001346100000000, 0.0004886900000000, 0.0002420200000000 ] - [ 0.0008311500000000, -0.0009381500000000, 0.0008224100000000 ] - [ -0.0000421100000000, -0.0004200700000000, 0.0000000000000000 ] - [ 0.0038027400000000, -0.0081108200000000, 0.0000000000000000 ] - [ -0.0002624300000000, 0.0003887400000000, 0.0000000000000000 ] - [ -0.0001846800000000, 0.0029583700000000, 0.0000000000000000 ] - [ -0.0001057000000000, -0.0007319400000000, 0.0000000000000000 ] - [ -0.0015261700000000, 0.0038305800000000, 0.0000000000000000 ] - [ 0.0000369200000000, 0.0001739000000000, 0.0000000000000000 ] - [ -0.0009923800000000, -0.0009905000000000, 0.0000000000000000 ] - [ -0.0001263600000000, -0.0011949600000000, 0.0000000000000000 ] - [ 0.0022304900000000, 0.0013079600000000, 0.0000000000000000 ] - [ -0.0001621300000000, -0.0007644800000000, 0.0000000000000000 ] - [ 0.0006489400000000, 0.0075461100000000, 0.0000000000000000 ] - [ 0.0003673700000000, 0.0003720600000000, 0.0000000000000000 ] - [ 0.0132813500000000, -0.0213697100000000, 0.0000000000000000 ] - [ -0.0002254900000000, 0.0005606400000000, 0.0000000000000000 ] - [ -0.0025327700000000, -0.0045711500000000, 0.0000000000000000 ] - [ -0.0002600300000000, -0.0009970000000000, -0.0010450700000000 ] - [ -0.0000501100000000, 0.0005508800000000, -0.0000882100000000 ] - [ -0.0000808500000000, 0.0028688300000000, 0.0003524800000000 ] - [ 0.0047504500000000, 0.0021060100000000, -0.0050441500000000 ] - [ -0.0146672500000000, 0.1723536100000000, 0.0000000000000000 ] - [ -0.0001358600000000, -0.0012222000000000, 0.0000000000000000 ] - [ -0.0154103600000000, -0.0301813700000000, 0.0000000000000000 ] - [ 0.0002214600000000, -0.0007867600000000, 0.0000000000000000 ] - [ 0.0001786300000000, 0.0010973800000000, 0.0000000000000000 ] - [ -0.0281415800000000, -0.0124734400000000, 0.0000000000000000 ] - [ 0.0003915900000000, 0.0011022200000000, 0.0000000000000000 ] - [ 0.0022706300000000, -0.0117746400000000, 0.0000000000000000 ] - [ 0.0159135700000000, 0.0075392400000000, 0.0000000000000000 ] - [ -0.0000625400000000, 0.0011985800000000, 0.0000000000000000 ] - [ 0.0002140100000000, -0.0010340900000000, 0.0000000000000000 ] - [ -0.0033633500000000, 0.0045392700000000, 0.0000000000000000 ] - [ -0.0002205400000000, 0.0000849500000000, 0.0000000000000000 ] - [ 0.0153847200000000, -0.0026441400000000, 0.0000000000000000 ] - [ -0.0006680400000000, -0.0027098400000000, 0.0000000000000000 ] - [ -0.0003213500000000, -0.0003598300000000, 0.0000000000000000 ] - [ 0.0014429700000000, -0.0036904500000000, 0.0000000000000000 ] - [ -0.0000630900000000, 0.0011590700000000, 0.0000000000000000 ] - [ -0.0000217400000000, -0.0012498400000000, 0.0000000000000000 ] - [ 0.0012810100000000, -0.0077831200000000, 0.0000000000000000 ] - [ 0.0018065100000000, -0.0042926400000000, -0.0054546500000000 ] - [ -0.0005326900000000, -0.0012661800000000, 0.0004099300000000 ] - [ 0.0003160400000000, -0.0002877400000000, -0.0005875200000000 ] - [ -0.0000652900000000, -0.0015653400000000, 0.0008778400000000 ] - [ 0.0000090600000000, 0.0013750300000000, -0.0003452600000000 ] - [ 0.0002511600000000, 0.0000336700000000, 0.0004280600000000 ] - [ -0.0004117200000000, 0.0016523400000000, -0.0013661200000000 ] - [ 0.0027678800000000, -0.0026269400000000, 0.0051417400000000 ] - [ -0.0003482700000000, -0.0014439000000000, 0.0005112200000000 ] - [ -0.0003482700000000, -0.0014439000000000, -0.0005112200000000 ] - [ 0.0002511600000000, 0.0000336700000000, -0.0004280600000000 ] - [ -0.0004117200000000, 0.0016523400000000, 0.0013661200000000 ] - [ 0.0027678800000000, -0.0026269400000000, -0.0051417400000000 ] - [ 0.0000090600000000, 0.0013750300000000, 0.0003452600000000 ] - [ -0.0000652900000000, -0.0015653400000000, -0.0008778400000000 ] - [ 0.0018065100000000, -0.0042926400000000, 0.0054546500000000 ] - [ -0.0005326900000000, -0.0012661800000000, -0.0004099300000000 ] - [ 0.0003160400000000, -0.0002877400000000, 0.0005875200000000 ] - [ -0.0010852500000000, 0.0025390400000000, 0.0014511400000000 ] - [ -0.0010852500000000, 0.0025390400000000, -0.0014511400000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007680100000000, -0.0006495500000000, 0.0003914800000000 ] - [ 0.0002570600000000, -0.0000677500000000, -0.0001096000000000 ] - [ -0.0008209000000000, 0.0005584300000000, -0.0007218700000000 ] - [ -0.0014037200000000, 0.0003708500000000, 0.0014211600000000 ] - [ -0.0000384500000000, -0.0000363700000000, -0.0012064400000000 ] - [ -0.0001126400000000, -0.0001098100000000, 0.0160767800000000 ] - [ 0.0000374900000000, -0.0000390600000000, -0.0016873300000000 ] - [ 0.0000421000000000, 0.0000282700000000, 0.0014081600000000 ] - [ -0.0003456900000000, -0.0007484500000000, 0.0024930200000000 ] - [ -0.0002950500000000, 0.0000775500000000, -0.0010381500000000 ] - [ 0.0004503800000000, 0.0005159200000000, -0.0018494200000000 ] - [ 0.0007388500000000, 0.0007848100000000, 0.1192903400000000 ] - [ 0.0006635700000000, -0.0008059600000000, -0.0024791500000000 ] - [ -0.0002373400000000, -0.0001409200000000, 0.0003226700000000 ] - [ -0.0010157800000000, -0.0009809300000000, 0.0020000800000000 ] - [ 0.0000942700000000, 0.0001163500000000, 0.0008899700000000 ] - [ 0.0001685400000000, -0.0005322000000000, -0.0016106500000000 ] - [ 0.0004689600000000, 0.0011994400000000, 0.0019463100000000 ] - [ -0.0011012300000000, -0.0005330900000000, 0.1111747900000000 ] - [ 0.0000044400000000, -0.0006433800000000, -0.0012771100000000 ] - [ 0.0001477600000000, 0.0001754900000000, 0.0006228000000000 ] - [ 0.0001748400000000, -0.0001477600000000, -0.0007658900000000 ] - [ -0.0001681200000000, 0.0001386600000000, 0.0013491600000000 ] - [ -0.0001484400000000, -0.0001747100000000, -0.0008783800000000 ] - [ -0.0001758400000000, -0.0001506300000000, 0.0010109500000000 ] - [ 0.0001743800000000, 0.0001489500000000, -0.0008519000000000 ] - [ -0.0000359400000000, -0.0000702500000000, 0.0147891700000000 ] - [ -0.0001480400000000, 0.0001744300000000, -0.0008490100000000 ] - [ -0.0003486500000000, -0.0001572300000000, 0.0004884400000000 ] - [ -0.0001566500000000, 0.0003497800000000, -0.0013226900000000 ] - [ 0.0001581400000000, -0.0003487100000000, 0.0008593800000000 ] - [ 0.0003493800000000, 0.0001578300000000, -0.0009176900000000 ] - [ 0.0001476300000000, 0.0003463800000000, 0.0011868000000000 ] - [ -0.0001580500000000, -0.0003484400000000, -0.0005220500000000 ] - [ -0.0002685500000000, 0.0003304800000000, 0.0150083200000000 ] - [ 0.0003484800000000, -0.0001576500000000, -0.0007846800000000 ] - [ -0.0003107300000000, -0.0000307500000000, 0.0005297000000000 ] - [ -0.0002834400000000, 0.0007530500000000, -0.0028580600000000 ] - [ 0.0008505700000000, -0.0001831100000000, -0.0010345900000000 ] - [ 0.0002186600000000, 0.0008800300000000, -0.0009612300000000 ] - [ 0.0008178000000000, -0.0005567500000000, -0.0023011100000000 ] - [ 0.0014065600000000, -0.0003702900000000, 0.0029747100000000 ] - [ -0.0007656600000000, 0.0006487000000000, 0.0019645600000000 ] - [ -0.0002560400000000, 0.0000675100000000, -0.0016894100000000 ] - [ -0.0000392600000000, -0.0000362700000000, 0.0009022800000000 ] - [ -0.0000370600000000, 0.0000382900000000, -0.0005999000000000 ] - [ 0.0000374000000000, -0.0000386500000000, 0.0006694000000000 ] - [ 0.0000379500000000, 0.0000370900000000, -0.0007356700000000 ] - [ -0.0003552500000000, -0.0000107300000000, -0.0006415900000000 ] - [ -0.0010120400000000, 0.0003057700000000, 0.0024092900000000 ] - [ 0.0007663900000000, 0.0002019400000000, 0.0009378400000000 ] - [ -0.0002029400000000, 0.0000636300000000, -0.0008286500000000 ] - [ 0.0004357900000000, -0.0004259100000000, 0.0010977000000000 ] - [ -0.0001732000000000, -0.0008758700000000, -0.0034262700000000 ] - [ -0.0003426800000000, -0.0004212300000000, -0.0015336600000000 ] - [ -0.0003916000000000, 0.0003073700000000, -0.0016073900000000 ] - [ 0.0008819300000000, -0.0007594200000000, 0.0018612600000000 ] - [ 0.0004796000000000, 0.0004658300000000, -0.0012157800000000 ] - [ -0.0002528000000000, 0.0000620700000000, -0.0002548600000000 ] - [ -0.0003103700000000, -0.0003280600000000, 0.0015024800000000 ] - [ 0.0001471000000000, 0.0001753800000000, -0.0018251600000000 ] - [ 0.0001865200000000, -0.0001448000000000, 0.0018303200000000 ] - [ -0.0001739800000000, 0.0001470600000000, -0.0010363600000000 ] - [ -0.0001487600000000, -0.0001748800000000, 0.0013179700000000 ] - [ -0.0001757700000000, -0.0001490300000000, -0.0015937100000000 ] - [ 0.0001731600000000, 0.0001608000000000, 0.0014742200000000 ] - [ 0.0001488600000000, -0.0001748200000000, -0.0005417100000000 ] - [ -0.0001470800000000, 0.0001738400000000, 0.0011378700000000 ] - [ -0.0003485700000000, -0.0001576800000000, -0.0018348300000000 ] - [ -0.0001555200000000, 0.0003506200000000, 0.0008906200000000 ] - [ 0.0001588200000000, -0.0003489000000000, -0.0012043800000000 ] - [ 0.0003498100000000, 0.0001674400000000, 0.0011881400000000 ] - [ 0.0001567100000000, 0.0003484900000000, -0.0010109600000000 ] - [ 0.0000569000000000, -0.0004515500000000, 0.0153291200000000 ] - [ -0.0003489300000000, 0.0001572600000000, -0.0005143200000000 ] - [ 0.0003398800000000, -0.0001619300000000, 0.0012270000000000 ] - [ -0.0005363200000000, 0.0003475800000000, -0.0030483200000000 ] - [ -0.0002182500000000, 0.0000162100000000, 0.0008922900000000 ] - [ 0.0003613500000000, 0.0000094300000000, 0.0014560100000000 ] - [ 0.0008932200000000, 0.0014366500000000, 0.0025471900000000 ] - [ -0.0000048500000000, -0.0000968600000000, -0.3070470200000000 ] - [ -0.0001031600000000, -0.0000531600000000, 0.0036421500000000 ] - [ 0.0000706000000000, -0.0000702000000000, -0.0054764600000000 ] - [ -0.0000537400000000, 0.0001030000000000, 0.0026223800000000 ] - [ 0.0001045300000000, -0.0000569800000000, 0.0064868000000000 ] - [ -0.0000864100000000, -0.0001278400000000, -0.0066530900000000 ] - [ 0.0000534900000000, 0.0001060100000000, 0.0059164800000000 ] - [ -0.0001045700000000, 0.0000548700000000, -0.0034021000000000 ] - [ -0.0000389200000000, 0.0000064100000000, -0.0067525000000000 ] - [ 0.0000022500000000, -0.0000008600000000, 0.0040066200000000 ] - [ 0.0001039200000000, 0.0000547300000000, 0.0013902400000000 ] - [ -0.0000981100000000, -0.0000515100000000, -0.0030879400000000 ] - [ 0.0000563300000000, -0.0001026400000000, 0.0026232300000000 ] - [ -0.0000222400000000, 0.0000872300000000, -0.0054772100000000 ] - [ 0.0001035900000000, -0.0000573500000000, -0.0015816500000000 ] - [ -0.0000566800000000, -0.0001060200000000, 0.0030031700000000 ] - [ 0.0000531700000000, 0.0001080600000000, -0.0022921300000000 ] - [ -0.0001058900000000, 0.0000556000000000, 0.0030945400000000 ] - [ -0.0000009900000000, 0.0000005600000000, 0.0022819800000000 ] - [ 0.0000006300000000, -0.0000040400000000, -0.0032066400000000 ] - [ -0.0014058100000000, 0.0058343000000000, 0.0004923500000000 ] - [ -0.0003037800000000, -0.0002031600000000, -0.0003217100000000 ] - [ -0.0004711900000000, 0.0003878400000000, 0.0005653900000000 ] - [ -0.0002138800000000, -0.0004022500000000, 0.0008473400000000 ] - [ 0.0004523000000000, 0.0002851400000000, -0.0004183500000000 ] - [ 0.0001755700000000, -0.0003156800000000, 0.0005083500000000 ] - [ 0.0034175400000000, 0.0016015300000000, 0.0059903900000000 ] - [ 0.0029311100000000, -0.0049855400000000, 0.0007698600000000 ] - [ -0.0004543500000000, -0.0002304500000000, 0.0000970500000000 ] - [ 0.0004550900000000, 0.0002299900000000, 0.0000940000000000 ] - [ -0.0001235000000000, 0.0002631800000000, 0.0005192100000000 ] - [ -0.0034590300000000, -0.0015444700000000, 0.0059811300000000 ] - [ -0.0029728700000000, 0.0049188900000000, 0.0007726500000000 ] - [ -0.0004011900000000, -0.0002334500000000, -0.0004203000000000 ] - [ 0.0002651800000000, 0.0004532300000000, 0.0008579500000000 ] - [ 0.0014530700000000, -0.0058690000000000, 0.0004958800000000 ] - [ 0.0002521800000000, 0.0002551400000000, -0.0003264100000000 ] - [ 0.0004178100000000, -0.0004390500000000, 0.0005763900000000 ] - [ -0.0053875200000000, -0.0019771600000000, 0.0035681600000000 ] - [ 0.0053663900000000, 0.0019697400000000, 0.0035600400000000 ]- atom: 89 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008574600000000, 0.0002581300000000, -0.0007895200000000 ] - [ -0.0005888900000000, -0.0002468500000000, 0.0007890500000000 ] - [ 0.0009371500000000, -0.0000660000000000, 0.0007930900000000 ] - [ 0.0187203700000000, 0.0001958400000000, -0.0011835600000000 ] - [ 0.0001147300000000, -0.0001667500000000, 0.0000000000000000 ] - [ 0.0005920500000000, 0.0074448600000000, 0.0000000000000000 ] - [ -0.0001451000000000, 0.0000597800000000, 0.0000000000000000 ] - [ -0.0005443700000000, -0.0016934800000000, 0.0000000000000000 ] - [ -0.0017310200000000, -0.0004667000000000, -0.0002803500000000 ] - [ 0.0006101200000000, -0.0005955600000000, 0.0010495100000000 ] - [ 0.0003953400000000, 0.0000199300000000, -0.0004964600000000 ] - [ -0.0057099600000000, 0.0029510600000000, 0.0059519000000000 ] - [ -0.0004456600000000, -0.0002153100000000, 0.0005178900000000 ] - [ -0.0000444400000000, -0.0005623600000000, -0.0004471200000000 ] - [ 0.0017249000000000, 0.0009328900000000, 0.0002930000000000 ] - [ 0.0004059500000000, -0.0004364500000000, -0.0001232000000000 ] - [ 0.0006101200000000, -0.0005955600000000, -0.0010495100000000 ] - [ -0.0017310200000000, -0.0004667000000000, 0.0002803500000000 ] - [ -0.0057099600000000, 0.0029510600000000, -0.0059519000000000 ] - [ 0.0003953400000000, 0.0000199300000000, 0.0004964600000000 ] - [ -0.0007047700000000, -0.0000091800000000, 0.0000000000000000 ] - [ -0.0002149800000000, -0.0000797400000000, 0.0000000000000000 ] - [ 0.0159651400000000, -0.0003988500000000, 0.0000000000000000 ] - [ 0.0004142200000000, -0.0001388800000000, 0.0000000000000000 ] - [ -0.0012763600000000, -0.0002846700000000, 0.0000000000000000 ] - [ 0.0007838100000000, 0.0003722800000000, 0.0000000000000000 ] - [ 0.0542159200000000, 0.0033455500000000, 0.0000000000000000 ] - [ -0.0004770000000000, 0.0001334700000000, 0.0000000000000000 ] - [ 0.0001619600000000, 0.0005889600000000, 0.0000000000000000 ] - [ -0.0009669600000000, 0.0001268600000000, 0.0000000000000000 ] - [ 0.0019163500000000, 0.0000870100000000, 0.0000000000000000 ] - [ 0.0000018600000000, 0.0004432500000000, 0.0000000000000000 ] - [ -0.0052408600000000, 0.0020500100000000, 0.0000000000000000 ] - [ 0.0005429800000000, -0.0005052100000000, 0.0000000000000000 ] - [ -0.0080620600000000, -0.0047931500000000, 0.0000000000000000 ] - [ 0.0004522500000000, -0.0003148800000000, 0.0000000000000000 ] - [ 0.0018683400000000, 0.0004632500000000, -0.0008469700000000 ] - [ -0.0007347900000000, 0.0000675200000000, 0.0011005000000000 ] - [ -0.0002770600000000, 0.0001928800000000, -0.0005296100000000 ] - [ -0.0005701200000000, 0.0002412300000000, 0.0000531000000000 ] - [ 0.0009371500000000, -0.0000660000000000, -0.0007930900000000 ] - [ 0.0187203700000000, 0.0001958400000000, 0.0011835600000000 ] - [ -0.0008574600000000, 0.0002581300000000, 0.0007895200000000 ] - [ -0.0005888900000000, -0.0002468500000000, -0.0007890500000000 ] - [ -0.0006134200000000, -0.0017785900000000, 0.0000000000000000 ] - [ -0.0002183200000000, 0.0001354800000000, 0.0000000000000000 ] - [ 0.0006881800000000, 0.0074173100000000, 0.0000000000000000 ] - [ 0.0001917000000000, -0.0000921600000000, 0.0000000000000000 ] - [ 0.0007375400000000, -0.0001409700000000, -0.0004777500000000 ] - [ -0.0018552500000000, -0.0009265600000000, 0.0008567100000000 ] - [ -0.0052779900000000, 0.0028350400000000, -0.0065433500000000 ] - [ -0.0000585100000000, 0.0001453100000000, -0.0000764100000000 ] - [ 0.0018683400000000, 0.0004632500000000, 0.0008469700000000 ] - [ -0.0007347900000000, 0.0000675200000000, -0.0011005000000000 ] - [ -0.0005701200000000, 0.0002412300000000, -0.0000531000000000 ] - [ -0.0002770600000000, 0.0001928800000000, 0.0005296100000000 ] - [ -0.0018552500000000, -0.0009265600000000, -0.0008567100000000 ] - [ 0.0007375400000000, -0.0001409700000000, 0.0004777500000000 ] - [ -0.0000585100000000, 0.0001453100000000, 0.0000764100000000 ] - [ -0.0052779900000000, 0.0028350400000000, 0.0065433500000000 ] - [ 0.0007071500000000, 0.0002098200000000, 0.0000000000000000 ] - [ 0.0162747000000000, -0.0011048100000000, 0.0000000000000000 ] - [ -0.0005640600000000, 0.0002166300000000, 0.0000000000000000 ] - [ -0.0010061200000000, -0.0003590900000000, 0.0000000000000000 ] - [ 0.0004348700000000, 0.0000775900000000, 0.0000000000000000 ] - [ -0.0009268700000000, 0.0000080100000000, 0.0000000000000000 ] - [ -0.0001788000000000, -0.0002162900000000, 0.0000000000000000 ] - [ 0.0597390100000000, 0.0036365300000000, 0.0000000000000000 ] - [ -0.0006967800000000, 0.0001282200000000, 0.0000000000000000 ] - [ 0.0016224200000000, 0.0008092800000000, 0.0000000000000000 ] - [ -0.0006513000000000, -0.0005705300000000, 0.0000000000000000 ] - [ 0.0008515800000000, 0.0009047300000000, 0.0000000000000000 ] - [ 0.0008577000000000, 0.0001922200000000, 0.0000000000000000 ] - [ -0.0055477300000000, 0.0013462600000000, 0.0000000000000000 ] - [ -0.0002442700000000, 0.0000000800000000, 0.0000000000000000 ] - [ -0.0073636900000000, -0.0051088100000000, 0.0000000000000000 ] - [ -0.0004456600000000, -0.0002153100000000, -0.0005178900000000 ] - [ -0.0000444400000000, -0.0005623600000000, 0.0004471200000000 ] - [ 0.0004059500000000, -0.0004364500000000, 0.0001232000000000 ] - [ 0.0017249000000000, 0.0009328900000000, -0.0002930000000000 ] - [ 0.0340643400000000, -0.0158613200000000, 0.0000000000000000 ] - [ -0.0004074400000000, -0.0000343600000000, 0.0000000000000000 ] - [ 0.0078353300000000, 0.0037360100000000, 0.0000000000000000 ] - [ -0.0012512800000000, 0.0001441800000000, 0.0000000000000000 ] - [ 0.0005809300000000, -0.0001169200000000, 0.0000000000000000 ] - [ -0.0075466300000000, -0.0054788300000000, 0.0000000000000000 ] - [ 0.0013036400000000, -0.0000763300000000, 0.0000000000000000 ] - [ -0.0009375200000000, 0.0013429000000000, 0.0000000000000000 ] - [ -0.2102722800000000, -0.0060889100000000, 0.0000000000000000 ] - [ -0.0016550600000000, -0.0000001600000000, 0.0000000000000000 ] - [ -0.0002019800000000, 0.0000761800000000, 0.0000000000000000 ] - [ 0.0340637400000000, -0.0160198500000000, 0.0000000000000000 ] - [ -0.0011436500000000, -0.0000649600000000, 0.0000000000000000 ] - [ 0.0077246700000000, 0.0039664400000000, 0.0000000000000000 ] - [ -0.0007547900000000, 0.0012336300000000, 0.0000000000000000 ] - [ 0.0011911000000000, -0.0002858700000000, 0.0000000000000000 ] - [ -0.0075356700000000, -0.0052032200000000, 0.0000000000000000 ] - [ 0.0003674600000000, -0.0000074600000000, 0.0000000000000000 ] - [ 0.0009972400000000, 0.0001824300000000, 0.0000000000000000 ] - [ 0.0022644000000000, -0.0000001100000000, 0.0000000000000000 ] - [ 0.0009928900000000, -0.0009408800000000, -0.0006014100000000 ] - [ 0.0009383500000000, -0.0008933200000000, 0.0006121000000000 ] - [ 0.0006054300000000, 0.0003479000000000, 0.0004102800000000 ] - [ 0.0006589300000000, 0.0003987200000000, -0.0004176800000000 ] - [ 0.0000465800000000, 0.0052510500000000, 0.0066035400000000 ] - [ -0.0009606600000000, -0.0005551100000000, 0.0015177500000000 ] - [ -0.0010028700000000, -0.0005047600000000, -0.0015276300000000 ] - [ 0.0000284700000000, 0.0051874400000000, -0.0065828900000000 ] - [ -0.0008879300000000, 0.0001164100000000, 0.0000019400000000 ] - [ -0.0008879300000000, 0.0001164100000000, -0.0000019400000000 ] - [ -0.0009606600000000, -0.0005551100000000, -0.0015177500000000 ] - [ -0.0010028700000000, -0.0005047600000000, 0.0015276300000000 ] - [ 0.0000284700000000, 0.0051874400000000, 0.0065828900000000 ] - [ 0.0000465800000000, 0.0052510500000000, -0.0066035400000000 ] - [ 0.0006589300000000, 0.0003987200000000, 0.0004176800000000 ] - [ 0.0009928900000000, -0.0009408800000000, 0.0006014100000000 ] - [ 0.0009383500000000, -0.0008933200000000, -0.0006121000000000 ] - [ 0.0006054300000000, 0.0003479000000000, -0.0004102800000000 ] - [ 0.0025465700000000, 0.0001649200000000, 0.0000029000000000 ] - [ 0.0025465700000000, 0.0001649200000000, -0.0000029000000000 ]- atom: 89 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0001458600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000927400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0035460500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1222032400000000 ] - [ -0.0000373700000000, -0.0000373700000000, -0.0010748700000000 ] - [ -0.0000470400000000, 0.0000470400000000, 0.0017794100000000 ] - [ 0.0000382300000000, -0.0000382300000000, -0.0009608600000000 ] - [ 0.0000371000000000, 0.0000371000000000, 0.0014877500000000 ] - [ -0.0006178700000000, 0.0000372800000000, 0.0013996600000000 ] - [ -0.0001164300000000, 0.0003702300000000, -0.0016457600000000 ] - [ 0.0001108100000000, 0.0001623900000000, -0.0011263700000000 ] - [ 0.0012410400000000, -0.0002791100000000, 0.0019235900000000 ] - [ 0.0002883900000000, -0.0003453500000000, -0.0005522900000000 ] - [ -0.0004169600000000, -0.0007453000000000, 0.0008328900000000 ] - [ 0.0002791100000000, -0.0012410400000000, 0.0019235900000000 ] - [ 0.0004169600000000, 0.0007453000000000, 0.0008328900000000 ] - [ -0.0000092900000000, -0.0008235600000000, -0.0022168200000000 ] - [ 0.0007453000000000, 0.0004169600000000, 0.0008328900000000 ] - [ -0.0016995200000000, 0.0004071600000000, 0.0024691200000000 ] - [ 0.0003453500000000, -0.0002883900000000, -0.0005522900000000 ] - [ 0.0001489200000000, 0.0001746800000000, 0.0006576800000000 ] - [ 0.0001746300000000, -0.0001482000000000, -0.0006486700000000 ] - [ -0.0001698700000000, 0.0003937100000000, 0.0150528300000000 ] - [ -0.0001491200000000, -0.0001750000000000, -0.0017919300000000 ] - [ -0.0001746800000000, -0.0001489200000000, 0.0006576800000000 ] - [ 0.0001750000000000, 0.0001491200000000, -0.0017919300000000 ] - [ 0.0003937100000000, -0.0001698700000000, 0.0150528300000000 ] - [ -0.0001482000000000, 0.0001746300000000, -0.0006486700000000 ] - [ -0.0003474800000000, -0.0001596300000000, 0.0011081100000000 ] - [ -0.0001569200000000, 0.0003490500000000, -0.0008078800000000 ] - [ 0.0001504300000000, -0.0003591700000000, 0.0012256800000000 ] - [ 0.0003481100000000, 0.0001581300000000, -0.0008910100000000 ] - [ 0.0001596300000000, 0.0003474800000000, 0.0011081100000000 ] - [ -0.0001581300000000, -0.0003481100000000, -0.0008910100000000 ] - [ -0.0003591700000000, 0.0001504300000000, 0.0012256800000000 ] - [ 0.0003490500000000, -0.0001569200000000, -0.0008078800000000 ] - [ -0.0002791100000000, 0.0012410400000000, 0.0019235900000000 ] - [ 0.0003702300000000, -0.0001164300000000, -0.0016457600000000 ] - [ -0.0003702300000000, 0.0001164300000000, -0.0016457600000000 ] - [ -0.0002883900000000, 0.0003453500000000, -0.0005522900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0051223800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1149421800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014313800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0014867400000000 ] - [ -0.0000371000000000, -0.0000371000000000, 0.0014877500000000 ] - [ -0.0000382300000000, 0.0000382300000000, -0.0009608600000000 ] - [ 0.0000470400000000, -0.0000470400000000, 0.0017794100000000 ] - [ 0.0000373700000000, 0.0000373700000000, -0.0010748700000000 ] - [ 0.0001164300000000, -0.0003702300000000, -0.0016457600000000 ] - [ 0.0006178700000000, -0.0000372800000000, 0.0013996600000000 ] - [ -0.0012410400000000, 0.0002791100000000, 0.0019235900000000 ] - [ -0.0001108100000000, -0.0001623900000000, -0.0011263700000000 ] - [ 0.0004071600000000, -0.0016995200000000, 0.0024691200000000 ] - [ -0.0008235600000000, -0.0000092900000000, -0.0022168200000000 ] - [ 0.0001623900000000, 0.0001108100000000, -0.0011263700000000 ] - [ 0.0008235600000000, 0.0000092900000000, -0.0022168200000000 ] - [ -0.0007453000000000, -0.0004169600000000, 0.0008328900000000 ] - [ 0.0000092900000000, 0.0008235600000000, -0.0022168200000000 ] - [ -0.0003453500000000, 0.0002883900000000, -0.0005522900000000 ] - [ 0.0016995200000000, -0.0004071600000000, 0.0024691200000000 ] - [ 0.0001491200000000, 0.0001750000000000, -0.0017919300000000 ] - [ 0.0001698700000000, -0.0003937100000000, 0.0150528300000000 ] - [ -0.0001746300000000, 0.0001482000000000, -0.0006486700000000 ] - [ -0.0001489200000000, -0.0001746800000000, 0.0006576800000000 ] - [ -0.0001750000000000, -0.0001491200000000, -0.0017919300000000 ] - [ 0.0001746800000000, 0.0001489200000000, 0.0006576800000000 ] - [ 0.0001482000000000, -0.0001746300000000, -0.0006486700000000 ] - [ -0.0003937100000000, 0.0001698700000000, 0.0150528300000000 ] - [ -0.0003481100000000, -0.0001581300000000, -0.0008910100000000 ] - [ -0.0001504300000000, 0.0003591700000000, 0.0012256800000000 ] - [ 0.0001569200000000, -0.0003490500000000, -0.0008078800000000 ] - [ 0.0003474800000000, 0.0001596300000000, 0.0011081100000000 ] - [ 0.0001581300000000, 0.0003481100000000, -0.0008910100000000 ] - [ -0.0001596300000000, -0.0003474800000000, 0.0011081100000000 ] - [ -0.0003490500000000, 0.0001569200000000, -0.0008078800000000 ] - [ 0.0003591700000000, -0.0001504300000000, 0.0012256800000000 ] - [ -0.0001623900000000, -0.0001108100000000, -0.0011263700000000 ] - [ -0.0000372800000000, 0.0006178700000000, 0.0013996600000000 ] - [ 0.0000372800000000, -0.0006178700000000, 0.0013996600000000 ] - [ -0.0004071600000000, 0.0016995200000000, 0.0024691200000000 ] - [ 0.0001446600000000, 0.0000409700000000, -0.0067533500000000 ] - [ -0.0001047200000000, -0.0000545600000000, 0.0022811600000000 ] - [ 0.0000561700000000, -0.0000980100000000, -0.0032074700000000 ] - [ -0.0000554500000000, 0.0001022600000000, 0.0040058600000000 ] - [ 0.0001022600000000, -0.0000554500000000, 0.0040058600000000 ] - [ -0.0000409700000000, -0.0001446600000000, -0.0067533500000000 ] - [ 0.0000545600000000, 0.0001047200000000, 0.0022811600000000 ] - [ -0.0000980100000000, 0.0000561700000000, -0.0032074700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.3123454300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0080364300000000 ] - [ 0.0001047200000000, 0.0000545600000000, 0.0022811600000000 ] - [ -0.0001446600000000, -0.0000409700000000, -0.0067533500000000 ] - [ 0.0000554500000000, -0.0001022600000000, 0.0040058600000000 ] - [ -0.0000561700000000, 0.0000980100000000, -0.0032074700000000 ] - [ 0.0000980100000000, -0.0000561700000000, -0.0032074700000000 ] - [ -0.0000545600000000, -0.0001047200000000, 0.0022811600000000 ] - [ 0.0000409700000000, 0.0001446600000000, -0.0067533500000000 ] - [ -0.0001022600000000, 0.0000554500000000, 0.0040058600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019225100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017313600000000 ] - [ -0.0003804100000000, 0.0003804100000000, -0.0004084800000000 ] - [ 0.0003804100000000, -0.0003804100000000, -0.0004084800000000 ] - [ 0.0005051100000000, 0.0005051100000000, 0.0007060600000000 ] - [ -0.0005051100000000, -0.0005051100000000, 0.0007060600000000 ] - [ 0.0079243400000000, 0.0079243400000000, 0.0034757200000000 ] - [ 0.0019280000000000, -0.0019280000000000, 0.0030377900000000 ] - [ -0.0019280000000000, 0.0019280000000000, 0.0030377900000000 ] - [ -0.0079243400000000, -0.0079243400000000, 0.0034757200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001957400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001914500000000 ] - [ -0.0018717200000000, 0.0018717200000000, 0.0030432400000000 ] - [ 0.0018717200000000, -0.0018717200000000, 0.0030432400000000 ] - [ 0.0078364300000000, 0.0078364300000000, 0.0034679900000000 ] - [ -0.0078364300000000, -0.0078364300000000, 0.0034679900000000 ] - [ 0.0005557700000000, 0.0005557700000000, 0.0007158200000000 ] - [ 0.0004333800000000, -0.0004333800000000, -0.0004121300000000 ] - [ -0.0004333800000000, 0.0004333800000000, -0.0004121300000000 ] - [ -0.0005557700000000, -0.0005557700000000, 0.0007158200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001914500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001957400000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0081585400000000, -0.0071496200000000, 0.0012602000000000 ] - [ 0.0003752000000000, 0.0008633200000000, 0.0024997800000000 ] - [ -0.0005816900000000, 0.0004586900000000, 0.0005132000000000 ] - [ -0.0004768700000000, 0.0002284300000000, -0.0007373000000000 ] - [ 0.0001541000000000, -0.0000980900000000, -0.0000560600000000 ] - [ 0.0015564000000000, 0.0009454600000000, 0.0003479500000000 ] - [ 0.0011958200000000, 0.0006002300000000, -0.0003985600000000 ] - [ 0.0008164500000000, -0.0003432800000000, 0.0002469500000000 ] - [ 0.0003442800000000, 0.0003544200000000, 0.0001624800000000 ] - [ -0.0000860000000000, -0.0005071700000000, 0.0000271800000000 ] - [ 0.0004155500000000, -0.0000774400000000, -0.0005867100000000 ] - [ 0.0012767700000000, 0.0008588900000000, 0.0002302000000000 ] - [ 0.0019481800000000, 0.0003494900000000, -0.0002966700000000 ] - [ -0.0015629400000000, 0.0000672100000000, -0.0003887500000000 ] - [ -0.0004899100000000, 0.0004497100000000, 0.0008085500000000 ] - [ 0.0011832700000000, -0.0009705600000000, 0.0004146800000000 ] - [ -0.0001128300000000, -0.0002999200000000, -0.0003885400000000 ] - [ 0.0005374400000000, 0.0004119100000000, -0.0003206200000000 ] - [ 0.0003846600000000, 0.0002994900000000, 0.0005469700000000 ] - [ 0.0018987000000000, 0.0001796700000000, 0.0001899600000000 ] - [ -0.0014637900000000, 0.0004816900000000, -0.0007186300000000 ] - [ 0.0003101000000000, 0.0002164300000000, 0.0002561600000000 ] - [ -0.0003996400000000, 0.0001997400000000, 0.0000903300000000 ] - [ -0.0006144700000000, -0.0002249600000000, -0.0000050100000000 ] - [ 0.0001927300000000, 0.0011464300000000, -0.0006852200000000 ] - [ 0.0000284100000000, 0.0001808800000000, -0.0000909100000000 ] - [ 0.0000666000000000, 0.0003007800000000, 0.0002055500000000 ] - [ 0.0012163800000000, -0.0001314600000000, -0.0001602500000000 ] - [ -0.0010163100000000, 0.0000484300000000, 0.0000040300000000 ] - [ 0.0001565100000000, 0.0004561400000000, 0.0000178100000000 ] - [ -0.0004778500000000, -0.0009145100000000, 0.0003261800000000 ] - [ 0.0002770100000000, 0.0001131500000000, 0.0000913700000000 ] - [ 0.0002003600000000, 0.0003921000000000, -0.0000825500000000 ] - [ -0.0005844800000000, -0.0002865000000000, -0.0000542700000000 ] - [ 0.0001396700000000, 0.0003836200000000, 0.0001086600000000 ] - [ 0.0002030700000000, -0.0007493000000000, -0.0004452600000000 ] - [ -0.0004627100000000, -0.0004217100000000, -0.0001649600000000 ] - [ 0.0002220500000000, 0.0001458600000000, 0.0001756400000000 ] - [ -0.0001264000000000, -0.0002096300000000, 0.0005210300000000 ] - [ -0.0000542800000000, 0.0002781700000000, 0.0005579500000000 ] - [ -0.0001556400000000, 0.0000923000000000, -0.0008877000000000 ] - [ -0.0002147300000000, 0.0001369900000000, 0.0010247400000000 ] - [ 0.0002802300000000, 0.0004386500000000, -0.0001184300000000 ] - [ 0.0002007100000000, 0.0001102800000000, -0.0006829900000000 ] - [ -0.0015689200000000, 0.0003071500000000, -0.0004949100000000 ] - [ -0.0002350100000000, 0.0000733100000000, 0.0000516300000000 ] - [ -0.0003866400000000, -0.0000879600000000, -0.0000526200000000 ] - [ -0.0005360700000000, 0.0000647200000000, 0.0001479700000000 ] - [ -0.0009668200000000, 0.0002990600000000, 0.0000086000000000 ] - [ -0.0003036400000000, -0.0006411200000000, -0.0006374100000000 ] - [ -0.0001018400000000, -0.0000921700000000, -0.0003137200000000 ] - [ -0.0004928000000000, 0.0001034000000000, -0.0002620900000000 ] - [ -0.0002249600000000, -0.0002528600000000, 0.0003789700000000 ] - [ -0.0000433200000000, -0.0000388200000000, -0.0003190800000000 ] - [ -0.0000578000000000, 0.0002772500000000, -0.0002664000000000 ] - [ 0.0000738000000000, 0.0000176500000000, -0.0002091700000000 ] - [ -0.0006194600000000, -0.0014164600000000, -0.0011196500000000 ] - [ -0.0002627100000000, 0.0002686500000000, -0.0003878700000000 ] - [ -0.0009364000000000, 0.0001890700000000, 0.0003254700000000 ] - [ 0.0000308900000000, -0.0001179800000000, 0.0001262800000000 ] - [ 0.0002761100000000, 0.0004540800000000, -0.0002620100000000 ] - [ -0.0006942100000000, 0.0009163200000000, 0.0005449100000000 ] - [ 0.0001314500000000, 0.0000797200000000, 0.0005715100000000 ] - [ 0.0031804200000000, 0.0003716200000000, -0.0003130600000000 ] - [ -0.0005430500000000, -0.0000340900000000, -0.0002636800000000 ] - [ 0.0016863400000000, -0.0003182400000000, 0.0002797000000000 ] - [ -0.0003287900000000, 0.0001095700000000, 0.0003791600000000 ] - [ -0.0008730700000000, 0.0003158800000000, 0.0000089400000000 ] - [ 0.0001174100000000, -0.0004501900000000, 0.0001263500000000 ] - [ -0.0021140300000000, -0.0001265100000000, 0.0004719600000000 ] - [ 0.0000370600000000, -0.0005401500000000, 0.0002722700000000 ] - [ 0.0003363100000000, -0.0010874600000000, 0.0014671900000000 ] - [ -0.0005169400000000, 0.0005580600000000, -0.0005491400000000 ] - [ 0.0019977600000000, -0.0016297300000000, -0.0005624800000000 ] - [ -0.0008415500000000, 0.0000039300000000, -0.0000010900000000 ] - [ -0.0002415300000000, -0.0011639500000000, -0.0004944700000000 ] - [ 0.0003719700000000, -0.0002350000000000, -0.0002279000000000 ] - [ -0.0008467800000000, -0.0000536900000000, 0.0001001800000000 ] - [ 0.0006676800000000, -0.0001841000000000, 0.0006789300000000 ] - [ -0.0004097800000000, 0.0003648800000000, 0.0012475600000000 ] - [ -0.0035847800000000, -0.0017121800000000, -0.0014096300000000 ] - [ -0.0009698800000000, 0.0003376800000000, 0.0034401600000000 ] - [ -0.0013039300000000, -0.0008146400000000, 0.0002625100000000 ] - [ 0.0001920800000000, 0.0005820900000000, 0.0004156200000000 ] - [ -0.0007288200000000, -0.0001269200000000, 0.0002386900000000 ] - [ 0.0042172800000000, -0.0012810700000000, -0.0058855400000000 ] - [ -0.0015819900000000, 0.0004091500000000, -0.0015930300000000 ] - [ -0.0024418500000000, 0.0028663500000000, -0.0029566600000000 ] - [ 0.0009538600000000, -0.0009063900000000, -0.0004050700000000 ] - [ 0.0006202300000000, -0.0003576100000000, 0.0005301200000000 ] - [ 0.0011713600000000, -0.0001551100000000, -0.0001449600000000 ] - [ 0.0008241300000000, 0.0004654500000000, 0.0002807100000000 ] - [ 0.0016340300000000, -0.0001426200000000, 0.0004322600000000 ] - [ 0.0025432700000000, 0.0037391900000000, 0.0049461600000000 ] - [ 0.0034523600000000, -0.0000574800000000, 0.0004246200000000 ] - [ -0.0001209100000000, -0.0002610100000000, -0.0002884600000000 ] - [ 0.0013367400000000, 0.0003156900000000, -0.0002282100000000 ] - [ 0.0005501000000000, 0.0004124900000000, -0.0004426200000000 ] - [ -0.0009864500000000, -0.0005203500000000, -0.0019030300000000 ] - [ 0.0000333500000000, -0.0051927000000000, 0.0078544300000000 ] - [ -0.0270690300000000, 0.0137918100000000, -0.0125544800000000 ] - [ 0.0011619800000000, -0.0011635700000000, -0.0002756600000000 ] - [ 0.0032528000000000, 0.0000196800000000, -0.0021386100000000 ] - [ -0.0016709400000000, 0.0000014700000000, -0.0000296000000000 ] - [ 0.0017099900000000, 0.0000665800000000, 0.0000854200000000 ] - [ 0.0005282300000000, -0.0000482800000000, -0.0000601400000000 ] - [ 0.0051704900000000, -0.0080880600000000, 0.0068585600000000 ] - [ -0.0001618600000000, -0.0000377100000000, 0.0000183300000000 ] - [ 0.0002647200000000, 0.0001246700000000, -0.0001406500000000 ] - [ 0.0025067500000000, 0.0013339500000000, 0.0006074900000000 ] - [ 0.0002453800000000, -0.0000335000000000, 0.0000356500000000 ] - [ -0.0001484400000000, -0.0000514300000000, 0.0000063800000000 ] - [ -0.0001348500000000, -0.0000405400000000, -0.0001154500000000 ] - [ 0.0005556900000000, 0.0000695200000000, -0.0000183700000000 ] - [ -0.0002972600000000, 0.0000298200000000, 0.0000452100000000 ] - [ -0.0010344800000000, 0.0001193700000000, 0.0001692700000000 ] - [ 0.0001924600000000, -0.0001645200000000, 0.0002679800000000 ] - [ 0.0001433700000000, -0.0000013600000000, 0.0000564300000000 ] - [ -0.0004573100000000, 0.0012490100000000, -0.0003161700000000 ] - [ -0.0001876100000000, 0.0001148000000000, 0.0001213600000000 ]- atom: 101 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0083740300000000, 0.0074485000000000, -0.0029713800000000 ] - [ -0.0003973300000000, -0.0008421400000000, -0.0009389100000000 ] - [ 0.0005846500000000, -0.0004528100000000, 0.0010460700000000 ] - [ 0.0004739300000000, -0.0002137100000000, -0.0008651400000000 ] - [ -0.0002331200000000, 0.0000340200000000, 0.0000352200000000 ] - [ -0.0016097500000000, -0.0008591400000000, -0.0003922800000000 ] - [ -0.0011209000000000, -0.0006604500000000, 0.0003850900000000 ] - [ -0.0007461800000000, 0.0004290600000000, -0.0002689700000000 ] - [ -0.0002256100000000, 0.0001127500000000, 0.0003889600000000 ] - [ -0.0000421600000000, 0.0000620500000000, 0.0005215300000000 ] - [ 0.0000364700000000, -0.0000341000000000, -0.0000025200000000 ] - [ -0.0017293100000000, -0.0007401400000000, -0.0008415300000000 ] - [ -0.0018432800000000, -0.0008228500000000, 0.0009063800000000 ] - [ 0.0011039500000000, -0.0001808800000000, -0.0002044800000000 ] - [ 0.0004780900000000, -0.0000019000000000, -0.0014309100000000 ] - [ -0.0007167600000000, 0.0011260200000000, -0.0010194300000000 ] - [ -0.0000168200000000, -0.0001441100000000, -0.0002040400000000 ] - [ -0.0004196500000000, 0.0000533700000000, -0.0002762700000000 ] - [ -0.0008454400000000, -0.0001610100000000, 0.0000030900000000 ] - [ -0.0014031700000000, -0.0002596300000000, 0.0004412900000000 ] - [ 0.0017611400000000, -0.0001235500000000, 0.0007027700000000 ] - [ 0.0000318700000000, -0.0004995100000000, -0.0002772300000000 ] - [ 0.0000462000000000, 0.0001078800000000, -0.0001116600000000 ] - [ 0.0003138100000000, -0.0001121900000000, -0.0000166400000000 ] - [ -0.0005501500000000, -0.0014381700000000, 0.0006657600000000 ] - [ 0.0003164900000000, 0.0001265200000000, 0.0000700700000000 ] - [ 0.0002311300000000, -0.0006383600000000, -0.0002297900000000 ] - [ -0.0015209300000000, 0.0004968000000000, 0.0001416100000000 ] - [ 0.0003149100000000, -0.0003551300000000, -0.0000244000000000 ] - [ -0.0004795900000000, 0.0002522800000000, -0.0000385700000000 ] - [ 0.0007883800000000, 0.0002262200000000, -0.0003476000000000 ] - [ 0.0004141500000000, 0.0002136900000000, -0.0001129300000000 ] - [ 0.0001074400000000, 0.0003173600000000, 0.0000606200000000 ] - [ 0.0002659000000000, -0.0003998100000000, 0.0000318700000000 ] - [ -0.0008451500000000, -0.0000610200000000, -0.0001335000000000 ] - [ 0.0004928100000000, 0.0004514800000000, 0.0004255700000000 ] - [ 0.0005835200000000, -0.0000250000000000, -0.0004289700000000 ] - [ -0.0006828300000000, -0.0002613600000000, 0.0003760900000000 ] - [ 0.0005748800000000, 0.0003492300000000, 0.0000270100000000 ] - [ -0.0000789500000000, 0.0001891500000000, -0.0000083600000000 ] - [ 0.0001512300000000, -0.0000805300000000, -0.0007115800000000 ] - [ 0.0002109300000000, -0.0001231300000000, 0.0005337100000000 ] - [ -0.0002878500000000, -0.0004279200000000, 0.0016813300000000 ] - [ -0.0002083800000000, -0.0000972500000000, -0.0009146700000000 ] - [ 0.0014915100000000, -0.0003678900000000, 0.0004767100000000 ] - [ 0.0001526000000000, 0.0000132100000000, -0.0000736600000000 ] - [ 0.0004562700000000, 0.0000236300000000, 0.0000314100000000 ] - [ 0.0006055500000000, 0.0000252800000000, -0.0001709400000000 ] - [ 0.0010892200000000, 0.0001724100000000, 0.0005367700000000 ] - [ 0.0001716600000000, 0.0002011700000000, 0.0011925200000000 ] - [ 0.0005506700000000, -0.0000207600000000, -0.0002819300000000 ] - [ 0.0000307700000000, 0.0000342600000000, -0.0003311100000000 ] - [ 0.0003452700000000, -0.0001916000000000, 0.0001732700000000 ] - [ -0.0004182500000000, -0.0000754200000000, -0.0002721000000000 ] - [ -0.0000740500000000, 0.0001905200000000, -0.0003262800000000 ] - [ 0.0003751000000000, 0.0001202200000000, -0.0003830000000000 ] - [ 0.0004135100000000, 0.0009450300000000, 0.0005002700000000 ] - [ 0.0003839200000000, 0.0002001800000000, -0.0002046900000000 ] - [ 0.0004740500000000, -0.0000530700000000, 0.0002208500000000 ] - [ 0.0004194900000000, 0.0000052000000000, 0.0004256900000000 ] - [ 0.0000174100000000, -0.0000939700000000, 0.0002432700000000 ] - [ 0.0010367800000000, -0.0011928500000000, -0.0005634200000000 ] - [ -0.0004935000000000, 0.0002363400000000, -0.0005885300000000 ] - [ -0.0034896100000000, -0.0007194000000000, 0.0003064000000000 ] - [ 0.0001918400000000, -0.0002485500000000, 0.0002434100000000 ] - [ -0.0013936700000000, 0.0006386800000000, -0.0003630200000000 ] - [ 0.0006156100000000, -0.0004465200000000, -0.0004011500000000 ] - [ 0.0005711700000000, 0.0000470000000000, -0.0000308100000000 ] - [ -0.0008178600000000, 0.0001391100000000, -0.0001421100000000 ] - [ 0.0017891800000000, 0.0008363200000000, -0.0004895200000000 ] - [ 0.0002619800000000, -0.0001484800000000, -0.0002898300000000 ] - [ 0.0003675500000000, 0.0014087500000000, -0.0014868600000000 ] - [ 0.0008342500000000, 0.0001507900000000, 0.0005289900000000 ] - [ -0.0023354300000000, 0.0009489600000000, 0.0005350700000000 ] - [ 0.0001392800000000, 0.0003243800000000, -0.0000218500000000 ] - [ 0.0009338800000000, 0.0008655700000000, 0.0004744100000000 ] - [ -0.0002534500000000, -0.0002089000000000, -0.0003601600000000 ] - [ 0.0003860700000000, -0.0000594400000000, 0.0004552700000000 ] - [ -0.0002151800000000, 0.0003195400000000, -0.0001252900000000 ] - [ 0.0002802500000000, 0.0001065200000000, -0.0006917900000000 ] - [ 0.0037784800000000, 0.0018402200000000, 0.0014189600000000 ] - [ 0.0007440600000000, -0.0004433000000000, -0.0034773600000000 ] - [ 0.0014142200000000, 0.0006282500000000, -0.0002818200000000 ] - [ -0.0003133100000000, -0.0003615300000000, -0.0004379600000000 ] - [ 0.0009297300000000, 0.0000371900000000, -0.0002668400000000 ] - [ -0.0043145400000000, 0.0010648700000000, 0.0058093800000000 ] - [ 0.0016973800000000, -0.0001852200000000, 0.0015335600000000 ] - [ 0.0022142600000000, -0.0027276700000000, 0.0029332600000000 ] - [ -0.0009650500000000, 0.0009130000000000, 0.0003831700000000 ] - [ -0.0006318300000000, 0.0003728300000000, -0.0005574300000000 ] - [ -0.0009674400000000, 0.0002791200000000, 0.0001274900000000 ] - [ -0.0010361900000000, -0.0005646200000000, -0.0003032000000000 ] - [ -0.0015368600000000, -0.0000562900000000, -0.0004498300000000 ] - [ -0.0026628200000000, -0.0035542700000000, -0.0050025300000000 ] - [ -0.0032549600000000, -0.0000371000000000, -0.0004559200000000 ] - [ 0.0000103400000000, 0.0000667700000000, 0.0002650200000000 ] - [ -0.0012340100000000, -0.0000889500000000, 0.0002047100000000 ] - [ -0.0007569700000000, -0.0002898400000000, 0.0004223000000000 ] - [ 0.0009926300000000, 0.0005258600000000, 0.0018751000000000 ] - [ -0.0000258000000000, 0.0052436000000000, -0.0079368200000000 ] - [ 0.0278817600000000, -0.0154546100000000, 0.0152449800000000 ] - [ -0.0012242600000000, 0.0012383100000000, 0.0002661800000000 ] - [ -0.0033310000000000, -0.0000611500000000, 0.0021388000000000 ] - [ 0.0017188100000000, 0.0000499800000000, -0.0000011900000000 ] - [ -0.0016645000000000, -0.0000077700000000, -0.0000960700000000 ] - [ -0.0004827500000000, 0.0000111300000000, 0.0000322600000000 ] - [ -0.0051876700000000, 0.0080337200000000, -0.0067854400000000 ] - [ 0.0001009000000000, 0.0000021000000000, -0.0000295200000000 ] - [ -0.0002711900000000, -0.0001117600000000, 0.0001157500000000 ] - [ -0.0025020200000000, -0.0013088100000000, -0.0006188200000000 ] - [ -0.0001995400000000, -0.0000053400000000, -0.0000506200000000 ] - [ 0.0000891100000000, 0.0001153800000000, -0.0000236700000000 ] - [ 0.0000765500000000, 0.0000021300000000, 0.0000845900000000 ] - [ -0.0005095500000000, -0.0000066400000000, -0.0000146900000000 ] - [ 0.0003437900000000, 0.0000343200000000, -0.0000617600000000 ] - [ 0.0010823200000000, -0.0001602600000000, -0.0002015500000000 ] - [ -0.0002494500000000, 0.0002308000000000, -0.0003009000000000 ] - [ -0.0001988600000000, -0.0000385800000000, -0.0000730500000000 ] - [ 0.0004642200000000, -0.0012305800000000, 0.0002980300000000 ] - [ 0.0001836400000000, -0.0001021000000000, -0.0001451000000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022645100000000, -0.0022645100000000, 0.0020156000000000 ] - [ 0.0012045700000000, -0.0012045700000000, -0.0000477400000000 ] - [ -0.0003968300000000, 0.0003968300000000, 0.0006535800000000 ] - [ 0.0000639700000000, -0.0000639700000000, -0.0002636000000000 ] - [ -0.0000858700000000, -0.0001255400000000, -0.0002511200000000 ] - [ 0.0003589300000000, -0.0003589300000000, 0.0011858300000000 ] - [ -0.0002616800000000, 0.0002616800000000, -0.0017506800000000 ] - [ 0.0000680800000000, 0.0009342200000000, 0.0000653800000000 ] - [ 0.0000388600000000, 0.0003472900000000, -0.0001441700000000 ] - [ -0.0002523400000000, -0.0004868300000000, 0.0004262500000000 ] - [ 0.0001636900000000, -0.0001521000000000, -0.0018212100000000 ] - [ -0.0000523000000000, -0.0001973800000000, 0.0020392400000000 ] - [ -0.0004015900000000, -0.0010241100000000, 0.0019791700000000 ] - [ -0.0003945000000000, -0.0000585000000000, 0.0005604800000000 ] - [ 0.0001973800000000, 0.0000523000000000, 0.0020392400000000 ] - [ 0.0008337300000000, 0.0008386600000000, 0.0018432900000000 ] - [ -0.0001202300000000, -0.0003494700000000, -0.0008674300000000 ] - [ 0.0000585000000000, 0.0003945000000000, 0.0005604800000000 ] - [ -0.0000723400000000, -0.0006443700000000, -0.0007495500000000 ] - [ 0.0010241100000000, 0.0004015900000000, 0.0019791700000000 ] - [ -0.0010513600000000, 0.0005611200000000, -0.0000332800000000 ] - [ 0.0004219500000000, -0.0008502600000000, -0.0004753000000000 ] - [ -0.0000808500000000, 0.0001489200000000, 0.0000878200000000 ] - [ -0.0001672300000000, -0.0000829700000000, -0.0001722400000000 ] - [ -0.0005611200000000, 0.0010513600000000, -0.0000332800000000 ] - [ 0.0000829700000000, 0.0001672300000000, -0.0001722400000000 ] - [ 0.0006892600000000, -0.0008323800000000, 0.0001032200000000 ] - [ 0.0003278400000000, -0.0006012200000000, -0.0011824400000000 ] - [ -0.0004175700000000, 0.0000332200000000, 0.0000845200000000 ] - [ 0.0000004700000000, 0.0004286300000000, -0.0002159700000000 ] - [ 0.0008164200000000, 0.0001887800000000, 0.0000569700000000 ] - [ 0.0004399700000000, 0.0003016400000000, -0.0001574900000000 ] - [ -0.0000332200000000, 0.0004175700000000, 0.0000845200000000 ] - [ -0.0003016400000000, -0.0004399700000000, -0.0001574900000000 ] - [ -0.0003929700000000, -0.0004181700000000, 0.0001069100000000 ] - [ -0.0002365500000000, -0.0012673200000000, -0.0007186800000000 ] - [ 0.0001124200000000, -0.0002455300000000, 0.0001484800000000 ] - [ -0.0002583300000000, 0.0002085000000000, 0.0003470400000000 ] - [ 0.0004868300000000, 0.0002523400000000, 0.0004262500000000 ] - [ 0.0001622900000000, 0.0001458600000000, 0.0004048900000000 ] - [ -0.0000214300000000, 0.0000214300000000, -0.0012260600000000 ] - [ 0.0001285400000000, -0.0001285400000000, 0.0005691900000000 ] - [ -0.0006970700000000, 0.0006970700000000, -0.0006221000000000 ] - [ 0.0001698200000000, -0.0001698200000000, -0.0018809000000000 ] - [ -0.0009342200000000, -0.0000680800000000, 0.0000653800000000 ] - [ 0.0000808100000000, -0.0000808100000000, -0.0001489100000000 ] - [ 0.0000198200000000, -0.0000198200000000, 0.0000673400000000 ] - [ 0.0001255400000000, 0.0000858700000000, -0.0002511200000000 ] - [ -0.0002085000000000, 0.0002583300000000, 0.0003470400000000 ] - [ -0.0007541600000000, -0.0007352200000000, -0.0008689500000000 ] - [ 0.0002455300000000, -0.0001124200000000, 0.0001484800000000 ] - [ -0.0001593800000000, -0.0000221200000000, -0.0008093800000000 ] - [ 0.0001508900000000, -0.0001598800000000, 0.0000748600000000 ] - [ -0.0002441900000000, 0.0000547300000000, -0.0009503900000000 ] - [ 0.0000221200000000, 0.0001593800000000, -0.0008093800000000 ] - [ 0.0003494700000000, 0.0001202300000000, -0.0008674300000000 ] - [ -0.0008386600000000, -0.0008337300000000, 0.0018432900000000 ] - [ -0.0000547300000000, 0.0002441900000000, -0.0009503900000000 ] - [ -0.0001458600000000, -0.0001622900000000, 0.0004048900000000 ] - [ 0.0001598800000000, -0.0001508900000000, 0.0000748600000000 ] - [ -0.0000745800000000, 0.0003377700000000, -0.0003413700000000 ] - [ 0.0008323800000000, -0.0006892600000000, 0.0001032200000000 ] - [ 0.0006012200000000, -0.0003278400000000, -0.0011824400000000 ] - [ 0.0005835800000000, -0.0004800200000000, 0.0019605800000000 ] - [ -0.0003377700000000, 0.0000745800000000, -0.0003413700000000 ] - [ 0.0004800200000000, -0.0005835800000000, 0.0019605800000000 ] - [ 0.0008502600000000, -0.0004219500000000, -0.0004753000000000 ] - [ -0.0001489200000000, 0.0000808500000000, 0.0000878200000000 ] - [ -0.0006695700000000, 0.0010403300000000, -0.0008408200000000 ] - [ 0.0004181700000000, 0.0003929700000000, 0.0001069100000000 ] - [ 0.0012673200000000, 0.0002365500000000, -0.0007186800000000 ] - [ 0.0019267400000000, 0.0006141500000000, -0.0003620800000000 ] - [ -0.0010403300000000, 0.0006695700000000, -0.0008408200000000 ] - [ -0.0006141500000000, -0.0019267400000000, -0.0003620800000000 ] - [ -0.0004286300000000, -0.0000004700000000, -0.0002159700000000 ] - [ -0.0001887800000000, -0.0008164200000000, 0.0000569700000000 ] - [ 0.0001521000000000, -0.0001636900000000, -0.0018212100000000 ] - [ -0.0003472900000000, -0.0000388600000000, -0.0001441700000000 ] - [ 0.0007352200000000, 0.0007541600000000, -0.0008689500000000 ] - [ 0.0006443700000000, 0.0000723400000000, -0.0007495500000000 ] - [ -0.0008423900000000, 0.0054920400000000, 0.0004809100000000 ] - [ 0.0017600900000000, 0.0012927800000000, 0.0059699000000000 ] - [ 0.0004186300000000, -0.0009691200000000, -0.0004379500000000 ] - [ 0.0005438600000000, 0.0008495400000000, 0.0005440800000000 ] - [ 0.0003769500000000, -0.0009515500000000, 0.0008244400000000 ] - [ -0.0054920400000000, 0.0008423900000000, 0.0004809100000000 ] - [ -0.0012927800000000, -0.0017600900000000, 0.0059699000000000 ] - [ -0.0037040800000000, -0.0050706600000000, 0.0007600700000000 ] - [ -0.0005903700000000, 0.0005903700000000, -0.0004296400000000 ] - [ 0.0004290500000000, -0.0004290500000000, 0.0006833400000000 ] - [ -0.0001904400000000, 0.0004709600000000, 0.0004864600000000 ] - [ 0.0003190900000000, 0.0003340400000000, -0.0003452200000000 ] - [ 0.0009515500000000, -0.0003769500000000, 0.0008244400000000 ] - [ 0.0050706600000000, 0.0037040800000000, 0.0007600700000000 ] - [ 0.0009691200000000, -0.0004186300000000, -0.0004379500000000 ] - [ -0.0004709600000000, 0.0001904400000000, 0.0004864600000000 ] - [ -0.0003340400000000, -0.0003190900000000, -0.0003452200000000 ] - [ -0.0008495400000000, -0.0005438600000000, 0.0005440800000000 ] - [ -0.0015121900000000, 0.0015121900000000, 0.0030125900000000 ] - [ 0.0065757100000000, -0.0065757100000000, 0.0034560000000000 ] - [ -0.0141739100000000, 0.0141739100000000, -0.0245937700000000 ] - [ 0.0002759400000000, -0.0002759400000000, -0.0008954000000000 ] - [ -0.0021568000000000, -0.0000690300000000, -0.0008063000000000 ] - [ 0.0000690300000000, 0.0021568000000000, -0.0008063000000000 ] - [ 0.0001192700000000, 0.0000217000000000, -0.0007740000000000 ] - [ 0.0001008100000000, -0.0001008100000000, -0.0003135300000000 ] - [ 0.0068311800000000, -0.0068311800000000, 0.0022325700000000 ] - [ -0.0000217000000000, -0.0001192700000000, -0.0007740000000000 ] - [ -0.0001233300000000, -0.0000876900000000, 0.0006924700000000 ] - [ 0.0007885400000000, 0.0003899500000000, -0.0012114800000000 ] - [ 0.0000715700000000, -0.0000715700000000, 0.0003588200000000 ] - [ -0.0000107700000000, 0.0000107700000000, 0.0010594900000000 ] - [ -0.0001228100000000, -0.0000565800000000, 0.0004209800000000 ] - [ 0.0000565800000000, 0.0001228100000000, 0.0004209800000000 ] - [ 0.0000819400000000, 0.0000631800000000, 0.0009336300000000 ] - [ -0.0001300000000000, 0.0001300000000000, 0.0026530900000000 ] - [ 0.0002601400000000, -0.0002601400000000, 0.0004944200000000 ] - [ -0.0000631800000000, -0.0000819400000000, 0.0009336300000000 ] - [ -0.0003899500000000, -0.0007885400000000, -0.0012114800000000 ] - [ 0.0000876900000000, 0.0001233300000000, 0.0006924700000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022717500000000, 0.0022717500000000, -0.0036399600000000 ] - [ -0.0011975500000000, 0.0011975500000000, 0.0016207200000000 ] - [ 0.0004104100000000, -0.0004104100000000, 0.0008974900000000 ] - [ -0.0000528900000000, 0.0000528900000000, -0.0013486800000000 ] - [ 0.0000221600000000, 0.0000391200000000, 0.0002223500000000 ] - [ -0.0003839900000000, 0.0003839900000000, -0.0012906300000000 ] - [ 0.0003457300000000, -0.0003457300000000, 0.0017114600000000 ] - [ 0.0000178100000000, -0.0008718600000000, -0.0001005900000000 ] - [ 0.0000982800000000, 0.0000978600000000, 0.0006830600000000 ] - [ 0.0001385900000000, 0.0000192700000000, 0.0001180200000000 ] - [ 0.0003008200000000, 0.0000130100000000, 0.0012189500000000 ] - [ -0.0003893200000000, 0.0003075800000000, -0.0026554800000000 ] - [ 0.0004708800000000, 0.0004416900000000, -0.0012675600000000 ] - [ -0.0000525100000000, -0.0000784900000000, -0.0011669000000000 ] - [ -0.0003075800000000, 0.0003893200000000, -0.0026554800000000 ] - [ -0.0003593700000000, -0.0007148300000000, -0.0024682000000000 ] - [ 0.0000056100000000, -0.0001186800000000, 0.0002656400000000 ] - [ 0.0000784900000000, 0.0000525100000000, -0.0011669000000000 ] - [ -0.0003730900000000, 0.0007641300000000, 0.0012927500000000 ] - [ -0.0004416900000000, -0.0004708800000000, -0.0012675600000000 ] - [ 0.0013576100000000, -0.0002261000000000, -0.0000050000000000 ] - [ -0.0000606700000000, 0.0005409100000000, 0.0004472200000000 ] - [ -0.0002576600000000, 0.0001373200000000, -0.0001201700000000 ] - [ -0.0001180700000000, -0.0002775500000000, 0.0001428400000000 ] - [ 0.0002261000000000, -0.0013576100000000, -0.0000050000000000 ] - [ 0.0002775500000000, 0.0001180700000000, 0.0001428400000000 ] - [ -0.0003827200000000, 0.0004749900000000, -0.0001371600000000 ] - [ -0.0006092600000000, 0.0009329500000000, 0.0011500300000000 ] - [ -0.0002696500000000, -0.0003597700000000, -0.0001171300000000 ] - [ -0.0003038500000000, 0.0002589000000000, 0.0001868400000000 ] - [ -0.0004893400000000, -0.0008991300000000, -0.0000921100000000 ] - [ 0.0002691800000000, 0.0000032200000000, 0.0001280000000000 ] - [ 0.0003597700000000, 0.0002696500000000, -0.0001171300000000 ] - [ -0.0000032200000000, -0.0002691800000000, 0.0001280000000000 ] - [ -0.0002933700000000, 0.0007252500000000, -0.0001410900000000 ] - [ 0.0009434600000000, 0.0009378300000000, 0.0006893000000000 ] - [ 0.0000237600000000, -0.0002213100000000, -0.0007535700000000 ] - [ -0.0001863700000000, -0.0003433200000000, 0.0001976300000000 ] - [ -0.0000192700000000, -0.0001385900000000, 0.0001180200000000 ] - [ -0.0002768200000000, 0.0002993700000000, 0.0001398500000000 ] - [ 0.0000315600000000, -0.0000315600000000, -0.0003823200000000 ] - [ -0.0001180900000000, 0.0001180900000000, 0.0009776800000000 ] - [ 0.0007145600000000, -0.0007145600000000, 0.0021717900000000 ] - [ -0.0001565800000000, 0.0001565800000000, 0.0002719800000000 ] - [ 0.0008718600000000, -0.0000178100000000, -0.0001005900000000 ] - [ -0.0001448300000000, 0.0001448300000000, 0.0001195000000000 ] - [ 0.0000662000000000, -0.0000662000000000, -0.0000998800000000 ] - [ -0.0000391200000000, -0.0000221600000000, 0.0002223500000000 ] - [ 0.0003433200000000, 0.0001863700000000, 0.0001976300000000 ] - [ 0.0006452800000000, 0.0002702800000000, 0.0014114100000000 ] - [ 0.0002213100000000, -0.0000237600000000, -0.0007535700000000 ] - [ -0.0002856100000000, 0.0001357400000000, 0.0002076400000000 ] - [ -0.0000146400000000, -0.0003076900000000, 0.0004647500000000 ] - [ -0.0002008800000000, -0.0001902800000000, 0.0003485400000000 ] - [ -0.0001357400000000, 0.0002856100000000, 0.0002076400000000 ] - [ 0.0001186800000000, -0.0000056100000000, 0.0002656400000000 ] - [ 0.0007148300000000, 0.0003593700000000, -0.0024682000000000 ] - [ 0.0001902800000000, 0.0002008800000000, 0.0003485400000000 ] - [ -0.0002993700000000, 0.0002768200000000, 0.0001398500000000 ] - [ 0.0003076900000000, 0.0000146400000000, 0.0004647500000000 ] - [ 0.0003814700000000, 0.0000006000000000, 0.0003127300000000 ] - [ -0.0004749900000000, 0.0003827200000000, -0.0001371600000000 ] - [ -0.0009329500000000, 0.0006092600000000, 0.0011500300000000 ] - [ -0.0008768600000000, 0.0002136400000000, -0.0021182800000000 ] - [ -0.0000006000000000, -0.0003814700000000, 0.0003127300000000 ] - [ -0.0002136400000000, 0.0008768600000000, -0.0021182800000000 ] - [ -0.0005409100000000, 0.0000606700000000, 0.0004472200000000 ] - [ -0.0001373200000000, 0.0002576600000000, -0.0001201700000000 ] - [ -0.0000170500000000, -0.0013615900000000, 0.0008107400000000 ] - [ -0.0007252500000000, 0.0002933700000000, -0.0001410900000000 ] - [ -0.0009378300000000, -0.0009434600000000, 0.0006893000000000 ] - [ -0.0012211800000000, -0.0003135300000000, 0.0003174300000000 ] - [ 0.0013615900000000, 0.0000170500000000, 0.0008107400000000 ] - [ 0.0003135300000000, 0.0012211800000000, 0.0003174300000000 ] - [ -0.0002589000000000, 0.0003038500000000, 0.0001868400000000 ] - [ 0.0008991300000000, 0.0004893400000000, -0.0000921100000000 ] - [ -0.0000130100000000, -0.0003008200000000, 0.0012189500000000 ] - [ -0.0000978600000000, -0.0000982800000000, 0.0006830600000000 ] - [ -0.0002702800000000, -0.0006452800000000, 0.0014114100000000 ] - [ -0.0007641300000000, 0.0003730900000000, 0.0012927500000000 ] - [ 0.0010651200000000, -0.0054350200000000, -0.0004968400000000 ] - [ -0.0019370000000000, -0.0013979000000000, -0.0059826700000000 ] - [ -0.0002996400000000, 0.0007469800000000, 0.0004151400000000 ] - [ -0.0006413300000000, -0.0006497400000000, -0.0005799100000000 ] - [ -0.0001565000000000, 0.0008251900000000, -0.0008610000000000 ] - [ 0.0054350200000000, -0.0010651200000000, -0.0004968400000000 ] - [ 0.0013979000000000, 0.0019370000000000, -0.0059826700000000 ] - [ 0.0035270600000000, 0.0052061900000000, -0.0007668200000000 ] - [ 0.0006044100000000, -0.0006044100000000, 0.0004038400000000 ] - [ -0.0004166900000000, 0.0004166900000000, -0.0007204500000000 ] - [ 0.0004100600000000, -0.0003715100000000, -0.0005230100000000 ] - [ -0.0005154700000000, -0.0004566000000000, 0.0003192000000000 ] - [ -0.0008251900000000, 0.0001565000000000, -0.0008610000000000 ] - [ -0.0052061900000000, -0.0035270600000000, -0.0007668200000000 ] - [ -0.0007469800000000, 0.0002996400000000, 0.0004151400000000 ] - [ 0.0003715100000000, -0.0004100600000000, -0.0005230100000000 ] - [ 0.0004566000000000, 0.0005154700000000, 0.0003192000000000 ] - [ 0.0006497400000000, 0.0006413300000000, -0.0005799100000000 ] - [ 0.0015111400000000, -0.0015111400000000, -0.0030501200000000 ] - [ -0.0066267500000000, 0.0066267500000000, -0.0034571200000000 ] - [ 0.0128783000000000, -0.0128783000000000, 0.0282959700000000 ] - [ -0.0003101300000000, 0.0003101300000000, 0.0008723300000000 ] - [ 0.0021200000000000, 0.0000079100000000, 0.0007522100000000 ] - [ -0.0000079100000000, -0.0021200000000000, 0.0007522100000000 ] - [ -0.0000543700000000, 0.0000202900000000, 0.0007524500000000 ] - [ -0.0000372200000000, 0.0000372200000000, 0.0002731400000000 ] - [ -0.0068008600000000, 0.0068008600000000, -0.0022697900000000 ] - [ -0.0000202900000000, 0.0000543700000000, 0.0007524500000000 ] - [ 0.0001369700000000, 0.0000779100000000, -0.0007239900000000 ] - [ -0.0007816100000000, -0.0004023200000000, 0.0011754400000000 ] - [ -0.0000083000000000, 0.0000083000000000, -0.0003820500000000 ] - [ -0.0000270500000000, 0.0000270500000000, -0.0010837500000000 ] - [ 0.0000829800000000, -0.0000069300000000, -0.0004594600000000 ] - [ 0.0000069300000000, -0.0000829800000000, -0.0004594600000000 ] - [ -0.0000191800000000, -0.0000199500000000, -0.0009573800000000 ] - [ 0.0001926800000000, -0.0001926800000000, -0.0027105100000000 ] - [ -0.0003019900000000, 0.0003019900000000, -0.0005323500000000 ] - [ 0.0000199500000000, 0.0000191800000000, -0.0009573800000000 ] - [ 0.0004023200000000, 0.0007816100000000, 0.0011754400000000 ] - [ -0.0000779100000000, -0.0001369700000000, -0.0007239900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0004850200000000, 0.0000614500000000, -0.0007905200000000 ] - [ -0.0004850200000000, -0.0000614500000000, 0.0007905200000000 ] - [ 0.0002418800000000, -0.0000103900000000, 0.0007888700000000 ] - [ 0.0002418800000000, 0.0000103900000000, -0.0007888700000000 ] - [ -0.0001509000000000, 0.0003975700000000, -0.0003194100000000 ] - [ -0.0001509000000000, -0.0003975700000000, 0.0003194100000000 ] - [ -0.0006530600000000, -0.0008727700000000, -0.0006093300000000 ] - [ -0.0006530600000000, 0.0008727700000000, 0.0006093300000000 ] - [ -0.0005894100000000, 0.0003770800000000, 0.0004571700000000 ] - [ 0.0003859600000000, -0.0000958900000000, 0.0000722800000000 ] - [ 0.0027097800000000, 0.0002663100000000, -0.0006205600000000 ] - [ -0.0002955600000000, -0.0000030500000000, -0.0001613000000000 ] - [ -0.0002117100000000, -0.0002846700000000, 0.0001934800000000 ] - [ -0.0001724700000000, 0.0000656400000000, -0.0008315200000000 ] - [ 0.0003859600000000, 0.0000958900000000, -0.0000722800000000 ] - [ 0.0002814200000000, 0.0001907300000000, 0.0002593400000000 ] - [ 0.0015762900000000, -0.0006922100000000, -0.0003792200000000 ] - [ -0.0002117100000000, 0.0002846700000000, -0.0001934800000000 ] - [ -0.0003953300000000, -0.0001318000000000, 0.0004883000000000 ] - [ 0.0002814200000000, -0.0001907300000000, -0.0002593400000000 ] - [ -0.0011611500000000, -0.0000841100000000, -0.0006208500000000 ] - [ -0.0004377300000000, -0.0000621400000000, -0.0000822700000000 ] - [ 0.0003494700000000, -0.0000763000000000, -0.0001474300000000 ] - [ 0.0001553300000000, -0.0001320900000000, 0.0001163500000000 ] - [ -0.0007876100000000, -0.0002357800000000, -0.0000845500000000 ] - [ 0.0007003000000000, 0.0003768100000000, -0.0001503000000000 ] - [ 0.0004492900000000, -0.0002169600000000, 0.0001165000000000 ] - [ -0.0014583800000000, 0.0004337800000000, -0.0006174100000000 ] - [ 0.0001305200000000, -0.0009911900000000, -0.0012113400000000 ] - [ -0.0006302800000000, 0.0002935400000000, -0.0000662800000000 ] - [ 0.0021369300000000, 0.0004947300000000, 0.0006097700000000 ] - [ 0.0001943900000000, 0.0001165400000000, 0.0000903000000000 ] - [ -0.0003134500000000, 0.0004031900000000, -0.0000672500000000 ] - [ 0.0018332800000000, -0.0011936800000000, 0.0006071100000000 ] - [ -0.0005048300000000, 0.0001974100000000, 0.0000897100000000 ] - [ 0.0008185700000000, 0.0006689400000000, -0.0012111800000000 ] - [ 0.0005123400000000, -0.0003606700000000, -0.0004981000000000 ] - [ -0.0002955600000000, 0.0000030500000000, 0.0001613000000000 ] - [ 0.0001621500000000, 0.0001282000000000, 0.0004108200000000 ] - [ -0.0003365600000000, 0.0001712400000000, 0.0003796100000000 ] - [ 0.0006677000000000, -0.0001894200000000, -0.0007892900000000 ] - [ 0.0006677000000000, 0.0001894200000000, 0.0007892900000000 ] - [ -0.0012531500000000, 0.0003604000000000, 0.0007874400000000 ] - [ -0.0012531500000000, -0.0003604000000000, -0.0007874400000000 ] - [ -0.0007270700000000, 0.0007985500000000, -0.0006110900000000 ] - [ -0.0007270700000000, -0.0007985500000000, 0.0006110900000000 ] - [ -0.0000694300000000, -0.0004711800000000, -0.0003177600000000 ] - [ -0.0000694300000000, 0.0004711800000000, 0.0003177600000000 ] - [ 0.0005123400000000, 0.0003606700000000, 0.0004981000000000 ] - [ -0.0007133600000000, -0.0000768900000000, 0.0001121400000000 ] - [ 0.0001621500000000, -0.0001282000000000, -0.0004108200000000 ] - [ 0.0023998300000000, 0.0004487500000000, -0.0000504600000000 ] - [ 0.0017058000000000, 0.0002603300000000, 0.0002154800000000 ] - [ -0.0003953300000000, 0.0001318000000000, -0.0004883000000000 ] - [ -0.0007133600000000, 0.0000768900000000, -0.0001121400000000 ] - [ 0.0000635800000000, 0.0002581400000000, -0.0000830700000000 ] - [ -0.0003365600000000, -0.0001712400000000, -0.0003796100000000 ] - [ 0.0017058000000000, -0.0002603300000000, -0.0002154800000000 ] - [ -0.0001724700000000, -0.0000656400000000, 0.0008315200000000 ] - [ 0.0000635800000000, -0.0002581400000000, 0.0000830700000000 ] - [ 0.0004492900000000, 0.0002169600000000, -0.0001165000000000 ] - [ 0.0007003000000000, -0.0003768100000000, 0.0001503000000000 ] - [ -0.0007876100000000, 0.0002357800000000, 0.0000845500000000 ] - [ -0.0014583800000000, -0.0004337800000000, 0.0006174100000000 ] - [ 0.0003494700000000, 0.0000763000000000, 0.0001474300000000 ] - [ -0.0004377300000000, 0.0000621400000000, 0.0000822700000000 ] - [ -0.0011611500000000, 0.0000841100000000, 0.0006208500000000 ] - [ 0.0001553300000000, 0.0001320900000000, -0.0001163500000000 ] - [ -0.0005048300000000, -0.0001974100000000, -0.0000897100000000 ] - [ 0.0018332800000000, 0.0011936800000000, -0.0006071100000000 ] - [ -0.0003134500000000, -0.0004031900000000, 0.0000672500000000 ] - [ 0.0008185700000000, -0.0006689400000000, 0.0012111800000000 ] - [ 0.0021369300000000, -0.0004947300000000, -0.0006097700000000 ] - [ -0.0006302800000000, -0.0002935400000000, 0.0000662800000000 ] - [ 0.0001305200000000, 0.0009911900000000, 0.0012113400000000 ] - [ 0.0001943900000000, -0.0001165400000000, -0.0000903000000000 ] - [ -0.0005894100000000, -0.0003770800000000, -0.0004571700000000 ] - [ 0.0023998300000000, -0.0004487500000000, 0.0000504600000000 ] - [ 0.0027097800000000, -0.0002663100000000, 0.0006205600000000 ] - [ 0.0015762900000000, 0.0006922100000000, 0.0003792200000000 ] - [ 0.0004747600000000, 0.0004054500000000, -0.0004536300000000 ] - [ 0.0005778000000000, 0.0010338200000000, 0.0053635500000000 ] - [ 0.0015140200000000, -0.0003746800000000, -0.0002278900000000 ] - [ -0.0025652100000000, -0.0010561500000000, 0.0019853400000000 ] - [ 0.0004747600000000, -0.0004054500000000, 0.0004536300000000 ] - [ -0.0025652100000000, 0.0010561500000000, -0.0019853400000000 ] - [ 0.0015140200000000, 0.0003746800000000, 0.0002278900000000 ] - [ 0.0005778000000000, -0.0010338200000000, -0.0053635500000000 ] - [ -0.0008700000000000, 0.0001649600000000, -0.0000008000000000 ] - [ -0.0008700000000000, -0.0001649600000000, 0.0000008000000000 ] - [ 0.0007736300000000, 0.0011479000000000, -0.0053900800000000 ] - [ 0.0002608600000000, 0.0002945900000000, 0.0004548200000000 ] - [ -0.0024646100000000, -0.0012602200000000, -0.0019611100000000 ] - [ 0.0014022500000000, -0.0001704100000000, 0.0002322600000000 ] - [ 0.0007736300000000, -0.0011479000000000, 0.0053900800000000 ] - [ 0.0014022500000000, 0.0001704100000000, -0.0002322600000000 ] - [ -0.0024646100000000, 0.0012602200000000, 0.0019611100000000 ] - [ 0.0002608600000000, -0.0002945900000000, -0.0004548200000000 ] - [ 0.0025629300000000, 0.0001164900000000, -0.0000042800000000 ] - [ 0.0025629300000000, -0.0001164900000000, 0.0000042800000000 ] - [ 0.0003177800000000, 0.0000734400000000, -0.0001355900000000 ] - [ 0.0002641100000000, 0.0001261600000000, 0.0001446300000000 ] - [ 0.0002641100000000, -0.0001261600000000, -0.0001446300000000 ] - [ 0.0003177800000000, -0.0000734400000000, 0.0001355900000000 ] - [ -0.0001366000000000, -0.0000839800000000, 0.0000766400000000 ] - [ -0.0001366000000000, 0.0000839800000000, -0.0000766400000000 ] - [ -0.0001870700000000, 0.0001359700000000, 0.0000685100000000 ] - [ -0.0001870700000000, -0.0001359700000000, -0.0000685100000000 ] - [ -0.0247765000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0005302100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004159800000000, 0.0012855800000000, -0.0004021100000000 ] - [ -0.0004588900000000, 0.0013375600000000, 0.0004120800000000 ] - [ -0.0004588900000000, -0.0013375600000000, -0.0004120800000000 ] - [ -0.0004159800000000, -0.0012855800000000, 0.0004021100000000 ] - [ 0.0025449900000000, -0.0011956000000000, 0.0007760300000000 ] - [ 0.0025449900000000, 0.0011956000000000, -0.0007760300000000 ] - [ 0.0025032300000000, 0.0012609700000000, 0.0007757400000000 ] - [ 0.0025032300000000, -0.0012609700000000, -0.0007757400000000 ] - [ 0.0002491000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0006049100000000, 0.0000000000000000, 0.0000000000000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0012228200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003546800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003546800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012228200000000 ] - [ -0.0007843100000000, 0.0007202500000000, -0.0002735200000000 ] - [ 0.0007095100000000, 0.0007979500000000, -0.0002704600000000 ] - [ -0.0007202500000000, -0.0007843100000000, -0.0002735200000000 ] - [ 0.0007979500000000, -0.0007095100000000, -0.0002704600000000 ] - [ 0.0001511500000000, 0.0001201800000000, 0.0006735800000000 ] - [ -0.0002345400000000, 0.0001986300000000, -0.0008991700000000 ] - [ 0.0008362500000000, 0.0000983400000000, 0.0013915200000000 ] - [ -0.0001507700000000, 0.0001360500000000, -0.0006498100000000 ] - [ -0.0000105300000000, -0.0003055400000000, -0.0000791900000000 ] - [ -0.0006590900000000, 0.0001106800000000, -0.0014727500000000 ] - [ 0.0001106800000000, 0.0006590900000000, -0.0014727500000000 ] - [ 0.0006590900000000, -0.0001106800000000, -0.0014727500000000 ] - [ 0.0000983400000000, -0.0008362500000000, 0.0013915200000000 ] - [ 0.0001360500000000, 0.0001507700000000, -0.0006498100000000 ] - [ -0.0001201800000000, 0.0001511500000000, 0.0006735800000000 ] - [ -0.0001986300000000, -0.0002345400000000, -0.0008991700000000 ] - [ -0.0008587900000000, -0.0000098000000000, -0.0002772800000000 ] - [ 0.0002412100000000, 0.0000592800000000, -0.0000213700000000 ] - [ 0.0000098000000000, -0.0008587900000000, -0.0002772800000000 ] - [ 0.0000592800000000, -0.0002412100000000, -0.0000213700000000 ] - [ -0.0001076700000000, -0.0003558600000000, -0.0000196900000000 ] - [ 0.0003598100000000, 0.0011521100000000, -0.0002803600000000 ] - [ 0.0003558600000000, -0.0001076700000000, -0.0000196900000000 ] - [ -0.0011521100000000, 0.0003598100000000, -0.0002803600000000 ] - [ -0.0014013000000000, -0.0006949700000000, -0.0013351200000000 ] - [ -0.0002415700000000, 0.0004138200000000, -0.0000029300000000 ] - [ 0.0006949700000000, -0.0014013000000000, -0.0013351200000000 ] - [ 0.0004138200000000, 0.0002415700000000, -0.0000029300000000 ] - [ 0.0000735500000000, 0.0002841600000000, -0.0000017400000000 ] - [ 0.0003760600000000, 0.0006966100000000, -0.0013355600000000 ] - [ -0.0002841600000000, 0.0000735500000000, -0.0000017400000000 ] - [ -0.0006966100000000, 0.0003760600000000, -0.0013355600000000 ] - [ -0.0001106800000000, -0.0006590900000000, -0.0014727500000000 ] - [ -0.0003055400000000, 0.0000105300000000, -0.0000791900000000 ] - [ 0.0003055400000000, -0.0000105300000000, -0.0000791900000000 ] - [ 0.0000105300000000, 0.0003055400000000, -0.0000791900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004122500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011693800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011693800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004122500000000 ] - [ -0.0007979500000000, 0.0007095100000000, -0.0002704600000000 ] - [ 0.0007202500000000, 0.0007843100000000, -0.0002735200000000 ] - [ -0.0007095100000000, -0.0007979500000000, -0.0002704600000000 ] - [ 0.0007843100000000, -0.0007202500000000, -0.0002735200000000 ] - [ 0.0002345400000000, -0.0001986300000000, -0.0008991700000000 ] - [ -0.0001511500000000, -0.0001201800000000, 0.0006735800000000 ] - [ 0.0001507700000000, -0.0001360500000000, -0.0006498100000000 ] - [ -0.0008362500000000, -0.0000983400000000, 0.0013915200000000 ] - [ 0.0002444300000000, 0.0004357500000000, 0.0020032000000000 ] - [ -0.0003368600000000, 0.0000259600000000, 0.0000995700000000 ] - [ 0.0000259600000000, 0.0003368600000000, 0.0000995700000000 ] - [ 0.0003368600000000, -0.0000259600000000, 0.0000995700000000 ] - [ -0.0001360500000000, -0.0001507700000000, -0.0006498100000000 ] - [ -0.0000983400000000, 0.0008362500000000, 0.0013915200000000 ] - [ 0.0001986300000000, 0.0002345400000000, -0.0008991700000000 ] - [ 0.0001201800000000, -0.0001511500000000, 0.0006735800000000 ] - [ -0.0000592800000000, 0.0002412100000000, -0.0000213700000000 ] - [ -0.0000098000000000, 0.0008587900000000, -0.0002772800000000 ] - [ -0.0002412100000000, -0.0000592800000000, -0.0000213700000000 ] - [ 0.0008587900000000, 0.0000098000000000, -0.0002772800000000 ] - [ -0.0003598100000000, -0.0011521100000000, -0.0002803600000000 ] - [ 0.0001076700000000, 0.0003558600000000, -0.0000196900000000 ] - [ 0.0011521100000000, -0.0003598100000000, -0.0002803600000000 ] - [ -0.0003558600000000, 0.0001076700000000, -0.0000196900000000 ] - [ -0.0004138200000000, -0.0002415700000000, -0.0000029300000000 ] - [ -0.0006949700000000, 0.0014013000000000, -0.0013351200000000 ] - [ 0.0002415700000000, -0.0004138200000000, -0.0000029300000000 ] - [ 0.0014013000000000, 0.0006949700000000, -0.0013351200000000 ] - [ -0.0003760600000000, -0.0006966100000000, -0.0013355600000000 ] - [ -0.0000735500000000, -0.0002841600000000, -0.0000017400000000 ] - [ 0.0006966100000000, -0.0003760600000000, -0.0013355600000000 ] - [ 0.0002841600000000, -0.0000735500000000, -0.0000017400000000 ] - [ -0.0000259600000000, -0.0003368600000000, 0.0000995700000000 ] - [ 0.0004357500000000, -0.0002444300000000, 0.0020032000000000 ] - [ -0.0004357500000000, 0.0002444300000000, 0.0020032000000000 ] - [ -0.0002444300000000, -0.0004357500000000, 0.0020032000000000 ] - [ -0.0004381300000000, -0.0004576700000000, 0.0001088200000000 ] - [ 0.0039255100000000, 0.0013949600000000, 0.0035808500000000 ] - [ -0.0004576700000000, 0.0004381300000000, 0.0001088200000000 ] - [ 0.0013949600000000, -0.0039255100000000, 0.0035808500000000 ] - [ 0.0006454800000000, -0.0005669700000000, 0.0001132300000000 ] - [ -0.0015176800000000, -0.0041684400000000, 0.0035780500000000 ] - [ 0.0005669700000000, 0.0006454800000000, 0.0001132300000000 ] - [ -0.0041684400000000, 0.0015176800000000, 0.0035780500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002070300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002127600000000 ] - [ -0.0039255100000000, -0.0013949600000000, 0.0035808500000000 ] - [ 0.0004381300000000, 0.0004576700000000, 0.0001088200000000 ] - [ -0.0013949600000000, 0.0039255100000000, 0.0035808500000000 ] - [ 0.0004576700000000, -0.0004381300000000, 0.0001088200000000 ] - [ 0.0041684400000000, -0.0015176800000000, 0.0035780500000000 ] - [ -0.0005669700000000, -0.0006454800000000, 0.0001132300000000 ] - [ 0.0015176800000000, 0.0041684400000000, 0.0035780500000000 ] - [ -0.0006454800000000, 0.0005669700000000, 0.0001132300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002127600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002070300000000 ] - [ -0.0001160200000000, -0.0001463800000000, 0.0007362600000000 ] - [ 0.0001160200000000, 0.0001463800000000, 0.0007362600000000 ] - [ -0.0001661900000000, 0.0000933900000000, 0.0007281200000000 ] - [ 0.0001661900000000, -0.0000933900000000, 0.0007281200000000 ] - [ 0.0001463800000000, -0.0001160200000000, 0.0007362600000000 ] - [ -0.0000933900000000, -0.0001661900000000, 0.0007281200000000 ] - [ 0.0000933900000000, 0.0001661900000000, 0.0007281200000000 ] - [ -0.0001463800000000, 0.0001160200000000, 0.0007362600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0171903400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0015650700000000 ] - [ -0.0002943900000000, -0.0006277900000000, -0.0011629600000000 ] - [ 0.0002943900000000, 0.0006277900000000, -0.0011629600000000 ] - [ -0.0003441800000000, 0.0005704100000000, -0.0011764600000000 ] - [ 0.0003441800000000, -0.0005704100000000, -0.0011764600000000 ] - [ 0.0006277900000000, -0.0002943900000000, -0.0011629600000000 ] - [ -0.0005704100000000, -0.0003441800000000, -0.0011764600000000 ] - [ 0.0005704100000000, 0.0003441800000000, -0.0011764600000000 ] - [ -0.0006277900000000, 0.0002943900000000, -0.0011629600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003465000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003581600000000 ]