# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e72d1f0-b943-41ff-b295-64337e6a015b/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 Ga2P3(HO3)3 / P6_3/m (176) / materials id 24563](https://mdr.nims.go.jp/datasets/ee68d779-821d-4c8b-8f02-b560e3c37232) ## 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: "P6_3/m" number: 176 Hall_symbol: "-P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.939376880000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.969688470000000, 6.875702040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.272589900000000 ] # c points: - symbol: H # 1 coordinates: [ 0.973330490000000, 0.820144310000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.153186180000000, 0.973330490000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.820144310000000, 0.846813820000000, 0.250000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.179855690000000, 0.153186180000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.846813820000000, 0.026669510000000, 0.750000000000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.026669510000000, 0.179855690000000, 0.250000000000000 ] mass: 1.007940 - symbol: O # 7 coordinates: [ 0.610130710000000, 0.129322240000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.480808450000000, 0.610130710000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.129322240000000, 0.519191550000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.870677760000000, 0.480808450000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.430711290000000, 0.164958060000000, 0.073161640000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.265753230000000, 0.430711290000000, 0.573161640000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.164958060000000, 0.734246770000000, 0.573161640000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.835041940000000, 0.265753230000000, 0.073161640000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.734246770000000, 0.569288710000000, 0.073161640000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.569288710000000, 0.835041940000000, 0.573161640000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.569288710000000, 0.835041940000000, 0.926838360000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.734246770000000, 0.569288710000000, 0.426838360000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.835041940000000, 0.265753230000000, 0.426838360000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.164958060000000, 0.734246770000000, 0.926838360000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.265753230000000, 0.430711290000000, 0.926838360000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.430711290000000, 0.164958060000000, 0.426838360000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.389869290000000, 0.870677760000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.519191550000000, 0.389869290000000, 0.750000000000000 ] mass: 15.999400 - symbol: P # 25 coordinates: [ 0.644349590000000, 0.952099670000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 26 coordinates: [ 0.692249940000000, 0.644349590000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 27 coordinates: [ 0.952099670000000, 0.307750060000000, 0.250000000000000 ] mass: 30.973762 - symbol: P # 28 coordinates: [ 0.047900330000000, 0.692249940000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 29 coordinates: [ 0.307750060000000, 0.355650410000000, 0.750000000000000 ] mass: 30.973762 - symbol: P # 30 coordinates: [ 0.355650410000000, 0.047900330000000, 0.250000000000000 ] mass: 30.973762 - symbol: Ga # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549871420000000 ] mass: 69.723000 - symbol: Ga # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049871420000000 ] mass: 69.723000 - symbol: Ga # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.450128580000000 ] mass: 69.723000 - symbol: Ga # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950128580000000 ] mass: 69.723000 reciprocal_lattice: # without 2pi - [ 0.125954468745563, 0.072719847284749, 0.000000000000000 ] # a* - [ -0.000000000732751, 0.145439693470371, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.137502597252184 ] # c*unit_cell: lattice: - [ 7.939376880000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.969688470000000, 6.875702040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.272589900000000 ] # c points: - symbol: H # 1 coordinates: [ 0.973330490000000, 0.820144310000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.153186180000000, 0.973330490000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.820144310000000, 0.846813820000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.179855690000000, 0.153186180000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.846813820000000, 0.026669510000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.026669510000000, 0.179855690000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.610130710000000, 0.129322240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.480808450000000, 0.610130710000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.129322240000000, 0.519191550000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.870677760000000, 0.480808450000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.430711290000000, 0.164958060000000, 0.073161640000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.265753230000000, 0.430711290000000, 0.573161640000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.164958060000000, 0.734246770000000, 0.573161640000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.835041940000000, 0.265753230000000, 0.073161640000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.734246770000000, 0.569288710000000, 0.073161640000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.569288710000000, 0.835041940000000, 0.573161640000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.569288710000000, 0.835041940000000, 0.926838360000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.734246770000000, 0.569288710000000, 0.426838360000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.835041940000000, 0.265753230000000, 0.426838360000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.164958060000000, 0.734246770000000, 0.926838360000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.265753230000000, 0.430711290000000, 0.926838360000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.430711290000000, 0.164958060000000, 0.426838360000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.389869290000000, 0.870677760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.519191550000000, 0.389869290000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 24 - symbol: P # 25 coordinates: [ 0.644349590000000, 0.952099670000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.692249940000000, 0.644349590000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 26 - symbol: P # 27 coordinates: [ 0.952099670000000, 0.307750060000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.047900330000000, 0.692249940000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 28 - symbol: P # 29 coordinates: [ 0.307750060000000, 0.355650410000000, 0.750000000000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.355650410000000, 0.047900330000000, 0.250000000000000 ] mass: 30.973762 reduced_to: 30 - symbol: Ga # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.549871420000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.049871420000000 ] mass: 69.723000 reduced_to: 32 - symbol: Ga # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.450128580000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.950128580000000 ] mass: 69.723000 reduced_to: 34supercell: lattice: - [ 7.939376880000000, 0.000000040000000, 0.000000000000000 ] # a - [ -3.969688470000000, 6.875702040000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.545179800000000 ] # c points: - symbol: H # 1 coordinates: [ 0.973330490000000, 0.820144310000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.973330490000000, 0.820144310000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 3 coordinates: [ 0.153186180000000, 0.973330490000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.153186180000000, 0.973330490000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 5 coordinates: [ 0.820144310000000, 0.846813820000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.820144310000000, 0.846813820000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 7 coordinates: [ 0.179855690000000, 0.153186180000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.179855690000000, 0.153186180000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 9 coordinates: [ 0.846813820000000, 0.026669510000000, 0.375000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.846813820000000, 0.026669510000000, 0.875000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 11 coordinates: [ 0.026669510000000, 0.179855690000000, 0.125000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.026669510000000, 0.179855690000000, 0.625000000000000 ] mass: 1.007940 reduced_to: 11 - symbol: O # 13 coordinates: [ 0.610130710000000, 0.129322240000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.610130710000000, 0.129322240000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.480808450000000, 0.610130710000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.480808450000000, 0.610130710000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 17 coordinates: [ 0.129322240000000, 0.519191550000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.129322240000000, 0.519191550000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.870677760000000, 0.480808450000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.870677760000000, 0.480808450000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 21 coordinates: [ 0.430711290000000, 0.164958060000000, 0.036580820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.430711290000000, 0.164958060000000, 0.536580820000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.265753230000000, 0.430711290000000, 0.286580820000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.265753230000000, 0.430711290000000, 0.786580820000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 25 coordinates: [ 0.164958060000000, 0.734246770000000, 0.286580820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.164958060000000, 0.734246770000000, 0.786580820000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.835041940000000, 0.265753230000000, 0.036580820000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.835041940000000, 0.265753230000000, 0.536580820000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 29 coordinates: [ 0.734246770000000, 0.569288710000000, 0.036580820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.734246770000000, 0.569288710000000, 0.536580820000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.569288710000000, 0.835041940000000, 0.286580820000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.569288710000000, 0.835041940000000, 0.786580820000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 33 coordinates: [ 0.569288710000000, 0.835041940000000, 0.463419180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.569288710000000, 0.835041940000000, 0.963419180000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.734246770000000, 0.569288710000000, 0.213419180000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.734246770000000, 0.569288710000000, 0.713419180000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.835041940000000, 0.265753230000000, 0.213419180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.835041940000000, 0.265753230000000, 0.713419180000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.164958060000000, 0.734246770000000, 0.463419180000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.164958060000000, 0.734246770000000, 0.963419180000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.265753230000000, 0.430711290000000, 0.463419180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.265753230000000, 0.430711290000000, 0.963419180000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.430711290000000, 0.164958060000000, 0.213419180000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.430711290000000, 0.164958060000000, 0.713419180000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.389869290000000, 0.870677760000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.389869290000000, 0.870677760000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.519191550000000, 0.389869290000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.519191550000000, 0.389869290000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 47 - symbol: P # 49 coordinates: [ 0.644349590000000, 0.952099670000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 50 coordinates: [ 0.644349590000000, 0.952099670000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 49 - symbol: P # 51 coordinates: [ 0.692249940000000, 0.644349590000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 51 - symbol: P # 52 coordinates: [ 0.692249940000000, 0.644349590000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 51 - symbol: P # 53 coordinates: [ 0.952099670000000, 0.307750060000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 54 coordinates: [ 0.952099670000000, 0.307750060000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 53 - symbol: P # 55 coordinates: [ 0.047900330000000, 0.692249940000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 56 coordinates: [ 0.047900330000000, 0.692249940000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 55 - symbol: P # 57 coordinates: [ 0.307750060000000, 0.355650410000000, 0.375000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 58 coordinates: [ 0.307750060000000, 0.355650410000000, 0.875000000000000 ] mass: 30.973762 reduced_to: 57 - symbol: P # 59 coordinates: [ 0.355650410000000, 0.047900330000000, 0.125000000000000 ] mass: 30.973762 reduced_to: 59 - symbol: P # 60 coordinates: [ 0.355650410000000, 0.047900330000000, 0.625000000000000 ] mass: 30.973762 reduced_to: 59 - symbol: Ga # 61 coordinates: [ 0.666666670000000, 0.333333330000000, 0.274935710000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 62 coordinates: [ 0.666666670000000, 0.333333330000000, 0.774935710000000 ] mass: 69.723000 reduced_to: 61 - symbol: Ga # 63 coordinates: [ 0.333333330000000, 0.666666670000000, 0.024935710000000 ] mass: 69.723000 reduced_to: 63 - symbol: Ga # 64 coordinates: [ 0.333333330000000, 0.666666670000000, 0.524935710000000 ] mass: 69.723000 reduced_to: 63 - symbol: Ga # 65 coordinates: [ 0.333333330000000, 0.666666670000000, 0.225064290000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.333333330000000, 0.666666670000000, 0.725064290000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.666666670000000, 0.333333330000000, 0.475064290000000 ] mass: 69.723000 reduced_to: 67 - symbol: Ga # 68 coordinates: [ 0.666666670000000, 0.333333330000000, 0.975064290000000 ] mass: 69.723000 reduced_to: 67displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.1452278000000000, 0.0913513900000000, 0.0000000000000000 ] - [ -0.0003496500000000, 0.0000730400000000, 0.0000000000000000 ] - [ -0.0002592100000000, -0.0002171200000000, -0.0000117000000000 ] - [ -0.0002592100000000, -0.0002171200000000, 0.0000117000000000 ] - [ -0.0000729300000000, 0.0003239100000000, 0.0000268500000000 ] - [ -0.0000729300000000, 0.0003239100000000, -0.0000268500000000 ] - [ 0.0001695600000000, 0.0000475700000000, 0.0000000000000000 ] - [ 0.0001090700000000, -0.0003283500000000, 0.0000000000000000 ] - [ -0.0002549400000000, 0.0002030500000000, 0.0000000000000000 ] - [ 0.0002318200000000, 0.0002577200000000, 0.0000000000000000 ] - [ 0.0003203000000000, -0.0001381800000000, 0.0000222700000000 ] - [ 0.0003203000000000, -0.0001381800000000, -0.0000222700000000 ] - [ 0.0003296400000000, -0.0000278500000000, 0.0000000000000000 ] - [ 0.0003183400000000, -0.0007177000000000, 0.0000000000000000 ] - [ 0.0012205200000000, -0.0001292700000000, 0.0000762100000000 ] - [ 0.0012205200000000, -0.0001292700000000, -0.0000762100000000 ] - [ -0.0005502200000000, -0.0012832300000000, -0.0005362800000000 ] - [ -0.0005502200000000, -0.0012832300000000, 0.0005362800000000 ] - [ -0.0051959600000000, 0.0098362100000000, 0.0000000000000000 ] - [ 0.0004316700000000, 0.0006169500000000, 0.0000000000000000 ] - [ -0.0005287100000000, -0.0004060600000000, 0.0003148400000000 ] - [ -0.0005333700000000, -0.0002623600000000, 0.0000728900000000 ] - [ 0.0011009600000000, -0.0020521500000000, 0.0011706900000000 ] - [ 0.0002583600000000, -0.0007038700000000, 0.0003310400000000 ] - [ 0.0078170500000000, -0.0050646100000000, -0.0070343400000000 ] - [ -0.0007614300000000, 0.0001540600000000, 0.0003608400000000 ] - [ 0.0006100200000000, -0.0002375900000000, 0.0003226700000000 ] - [ 0.0004484700000000, -0.0001391400000000, -0.0000328400000000 ] - [ -0.0002359100000000, 0.0007387100000000, 0.0005775300000000 ] - [ 0.0001661600000000, 0.0008974000000000, -0.0006080800000000 ] - [ 0.0008000500000000, 0.0007847100000000, 0.0004481500000000 ] - [ 0.0005180000000000, 0.0005315700000000, 0.0003173300000000 ] - [ 0.0008000500000000, 0.0007847100000000, -0.0004481500000000 ] - [ 0.0005180000000000, 0.0005315700000000, -0.0003173300000000 ] - [ 0.0001661600000000, 0.0008974000000000, 0.0006080800000000 ] - [ -0.0002359100000000, 0.0007387100000000, -0.0005775300000000 ] - [ 0.0004484700000000, -0.0001391400000000, 0.0000328400000000 ] - [ 0.0006100200000000, -0.0002375900000000, -0.0003226700000000 ] - [ 0.0078170500000000, -0.0050646100000000, 0.0070343400000000 ] - [ -0.0007614300000000, 0.0001540600000000, -0.0003608400000000 ] - [ 0.0011009600000000, -0.0020521500000000, -0.0011706900000000 ] - [ 0.0002583600000000, -0.0007038700000000, -0.0003310400000000 ] - [ -0.0005333700000000, -0.0002623600000000, -0.0000728900000000 ] - [ -0.0005287100000000, -0.0004060600000000, -0.0003148400000000 ] - [ -0.0004225800000000, 0.0011593700000000, -0.0003867900000000 ] - [ -0.0004225800000000, 0.0011593700000000, 0.0003867900000000 ] - [ -0.0007240100000000, -0.0001780800000000, 0.0000000000000000 ] - [ -0.0007480500000000, 0.0000999900000000, 0.0000000000000000 ] - [ 0.0009249700000000, -0.0009887300000000, 0.0000000000000000 ] - [ -0.0001729200000000, -0.0001554300000000, 0.0000000000000000 ] - [ -0.0005283300000000, -0.0000386000000000, -0.0007231000000000 ] - [ -0.0005283300000000, -0.0000386000000000, 0.0007231000000000 ] - [ 0.0001119700000000, 0.0007642800000000, -0.0002733300000000 ] - [ 0.0001119700000000, 0.0007642800000000, 0.0002733300000000 ] - [ 0.1373641600000000, -0.0892780800000000, 0.0000000000000000 ] - [ 0.0002985600000000, -0.0000302600000000, 0.0000000000000000 ] - [ -0.0007112500000000, 0.0017939400000000, 0.0000000000000000 ] - [ -0.0000827600000000, 0.0002233000000000, 0.0000000000000000 ] - [ 0.0005664900000000, -0.0004992600000000, -0.0001629200000000 ] - [ 0.0005664900000000, -0.0004992600000000, 0.0001629200000000 ] - [ -0.0003079300000000, -0.0011234300000000, -0.0001435100000000 ] - [ 0.0000407300000000, -0.0001234300000000, 0.0007536400000000 ] - [ -0.0001985000000000, 0.0000312200000000, 0.0008631200000000 ] - [ -0.0029351600000000, 0.0006337500000000, -0.0008607200000000 ] - [ -0.0029351600000000, 0.0006337500000000, 0.0008607200000000 ] - [ -0.0001985000000000, 0.0000312200000000, -0.0008631200000000 ] - [ -0.0003079300000000, -0.0011234300000000, 0.0001435100000000 ] - [ 0.0000407300000000, -0.0001234300000000, -0.0007536400000000 ]- atom: 1 displacement: [ -0.0100000000000000, -0.0000000000503818, 0.0000000000000000 ] forces: - [ 0.1404702900000000, -0.0866837200000000, 0.0000000000000000 ] - [ -0.0003232900000000, 0.0000763800000000, 0.0000000000000000 ] - [ -0.0002012600000000, -0.0002883700000000, 0.0000124500000000 ] - [ -0.0002012600000000, -0.0002883700000000, -0.0000124500000000 ] - [ -0.0001337900000000, 0.0003263900000000, -0.0000259500000000 ] - [ -0.0001337900000000, 0.0003263900000000, 0.0000259500000000 ] - [ 0.0000350500000000, -0.0006993200000000, 0.0000000000000000 ] - [ 0.0000981300000000, -0.0003237700000000, 0.0000000000000000 ] - [ 0.0007317500000000, 0.0003027300000000, 0.0000000000000000 ] - [ 0.0002297600000000, 0.0002484000000000, 0.0000000000000000 ] - [ 0.0003511000000000, -0.0000120100000000, -0.0000209600000000 ] - [ 0.0003511000000000, -0.0000120100000000, 0.0000209600000000 ] - [ 0.0003010200000000, -0.0013844000000000, 0.0000000000000000 ] - [ 0.0003273100000000, -0.0007317900000000, 0.0000000000000000 ] - [ 0.0003764400000000, -0.0000406000000000, -0.0000784500000000 ] - [ 0.0003764400000000, -0.0000406000000000, 0.0000784500000000 ] - [ -0.0003981600000000, -0.0000139300000000, 0.0005299600000000 ] - [ -0.0003981600000000, -0.0000139300000000, -0.0005299600000000 ] - [ 0.0060837200000000, -0.0084022600000000, 0.0000000000000000 ] - [ 0.0005109200000000, 0.0006709000000000, 0.0000000000000000 ] - [ -0.0004336900000000, -0.0006532100000000, 0.0002778300000000 ] - [ -0.0004210600000000, -0.0007880200000000, 0.0005096100000000 ] - [ -0.0006641900000000, 0.0006822400000000, -0.0005819700000000 ] - [ 0.0001796900000000, -0.0006736000000000, 0.0002616800000000 ] - [ -0.0091164000000000, 0.0052786800000000, 0.0074922300000000 ] - [ -0.0006480500000000, 0.0001544500000000, 0.0002304800000000 ] - [ 0.0007923100000000, -0.0000675000000000, 0.0002685200000000 ] - [ 0.0009423100000000, -0.0001608400000000, 0.0006077200000000 ] - [ -0.0002025400000000, 0.0006302400000000, 0.0000143500000000 ] - [ -0.0006007000000000, 0.0004548700000000, 0.0011946000000000 ] - [ 0.0001713800000000, 0.0002834400000000, 0.0001524500000000 ] - [ 0.0004511800000000, 0.0005292300000000, 0.0002737000000000 ] - [ 0.0001713800000000, 0.0002834400000000, -0.0001524500000000 ] - [ 0.0004511800000000, 0.0005292300000000, -0.0002737000000000 ] - [ -0.0006007000000000, 0.0004548700000000, -0.0011946000000000 ] - [ -0.0002025400000000, 0.0006302400000000, -0.0000143500000000 ] - [ 0.0009423100000000, -0.0001608400000000, -0.0006077200000000 ] - [ 0.0007923100000000, -0.0000675000000000, -0.0002685200000000 ] - [ -0.0091164000000000, 0.0052786800000000, -0.0074922300000000 ] - [ -0.0006480500000000, 0.0001544500000000, -0.0002304800000000 ] - [ -0.0006641900000000, 0.0006822400000000, 0.0005819700000000 ] - [ 0.0001796900000000, -0.0006736000000000, -0.0002616800000000 ] - [ -0.0004210600000000, -0.0007880200000000, -0.0005096100000000 ] - [ -0.0004336900000000, -0.0006532100000000, -0.0002778300000000 ] - [ -0.0002240500000000, 0.0002979200000000, 0.0003831000000000 ] - [ -0.0002240500000000, 0.0002979200000000, -0.0003831000000000 ] - [ -0.0008282500000000, 0.0003544000000000, 0.0000000000000000 ] - [ -0.0008436100000000, 0.0000682600000000, 0.0000000000000000 ] - [ -0.0012611600000000, 0.0007070200000000, 0.0000000000000000 ] - [ -0.0001590500000000, -0.0001193800000000, 0.0000000000000000 ] - [ 0.0005791500000000, -0.0003828300000000, 0.0007224000000000 ] - [ 0.0005791500000000, -0.0003828300000000, -0.0007224000000000 ] - [ -0.0005149200000000, -0.0005929400000000, 0.0002660900000000 ] - [ -0.0005149200000000, -0.0005929400000000, -0.0002660900000000 ] - [ -0.1330090100000000, 0.0846670600000000, 0.0000000000000000 ] - [ 0.0001119900000000, -0.0001319700000000, 0.0000000000000000 ] - [ 0.0006542600000000, -0.0014084600000000, 0.0000000000000000 ] - [ 0.0000311000000000, 0.0001988900000000, 0.0000000000000000 ] - [ -0.0002368200000000, 0.0007704300000000, 0.0001572000000000 ] - [ -0.0002368200000000, 0.0007704300000000, -0.0001572000000000 ] - [ 0.0002756500000000, 0.0010960500000000, 0.0014827100000000 ] - [ -0.0000445400000000, 0.0001083600000000, 0.0006219500000000 ] - [ 0.0002010600000000, -0.0000170700000000, 0.0005128700000000 ] - [ 0.0029394400000000, -0.0006258600000000, 0.0022489700000000 ] - [ 0.0029394400000000, -0.0006258600000000, -0.0022489700000000 ] - [ 0.0002010600000000, -0.0000170700000000, -0.0005128700000000 ] - [ 0.0002756500000000, 0.0010960500000000, -0.0014827100000000 ] - [ -0.0000445400000000, 0.0001083600000000, -0.0006219500000000 ]- atom: 1 displacement: [ -0.0050000000437739, 0.0086602540125715, 0.0000000000000000 ] forces: - [ 0.1445059700000000, -0.1305428400000000, 0.0000000000000000 ] - [ -0.0003309700000000, 0.0000721900000000, 0.0000000000000000 ] - [ -0.0001978000000000, -0.0002563700000000, 0.0000343800000000 ] - [ -0.0001978000000000, -0.0002563700000000, -0.0000343800000000 ] - [ -0.0001078000000000, 0.0002902800000000, 0.0000149200000000 ] - [ -0.0001078000000000, 0.0002902800000000, -0.0000149200000000 ] - [ 0.0001418400000000, -0.0008871000000000, 0.0000000000000000 ] - [ 0.0001013200000000, -0.0003258300000000, 0.0000000000000000 ] - [ 0.0006935600000000, 0.0004031600000000, 0.0000000000000000 ] - [ 0.0002314300000000, 0.0002531700000000, 0.0000000000000000 ] - [ 0.0002899000000000, -0.0000760900000000, 0.0000497000000000 ] - [ 0.0002899000000000, -0.0000760900000000, -0.0000497000000000 ] - [ 0.0002802800000000, 0.0009998500000000, 0.0000000000000000 ] - [ 0.0003352000000000, -0.0007131500000000, 0.0000000000000000 ] - [ 0.0005837500000000, -0.0000703300000000, -0.0000306300000000 ] - [ 0.0005837500000000, -0.0000703300000000, 0.0000306300000000 ] - [ -0.0005722700000000, -0.0007067500000000, 0.0000777300000000 ] - [ -0.0005722700000000, -0.0007067500000000, -0.0000777300000000 ] - [ -0.0019467700000000, 0.0115252200000000, 0.0000000000000000 ] - [ 0.0004865000000000, 0.0006285800000000, 0.0000000000000000 ] - [ -0.0004261200000000, -0.0005463600000000, 0.0002549500000000 ] - [ -0.0002936900000000, -0.0005295300000000, 0.0002933800000000 ] - [ -0.0000792100000000, -0.0001005000000000, -0.0000889100000000 ] - [ 0.0001961100000000, -0.0006958100000000, 0.0002810300000000 ] - [ -0.0020920900000000, -0.0016506900000000, 0.0009201600000000 ] - [ -0.0006868100000000, 0.0001528700000000, 0.0002725700000000 ] - [ 0.0007399900000000, -0.0001689700000000, 0.0004650400000000 ] - [ 0.0004599600000000, -0.0000174200000000, -0.0004260900000000 ] - [ -0.0001881200000000, 0.0006316400000000, 0.0001009700000000 ] - [ -0.0002113600000000, 0.0000407000000000, 0.0005367700000000 ] - [ 0.0002180500000000, 0.0008700500000000, 0.0004899000000000 ] - [ 0.0004804300000000, 0.0005482000000000, 0.0002971700000000 ] - [ 0.0002180500000000, 0.0008700500000000, -0.0004899000000000 ] - [ 0.0004804300000000, 0.0005482000000000, -0.0002971700000000 ] - [ -0.0002113600000000, 0.0000407000000000, -0.0005367700000000 ] - [ -0.0001881200000000, 0.0006316400000000, -0.0001009700000000 ] - [ 0.0004599600000000, -0.0000174200000000, 0.0004260900000000 ] - [ 0.0007399900000000, -0.0001689700000000, -0.0004650400000000 ] - [ -0.0020920900000000, -0.0016506900000000, -0.0009201600000000 ] - [ -0.0006868100000000, 0.0001528700000000, -0.0002725700000000 ] - [ -0.0000792100000000, -0.0001005000000000, 0.0000889100000000 ] - [ 0.0001961100000000, -0.0006958100000000, -0.0002810300000000 ] - [ -0.0002936900000000, -0.0005295300000000, -0.0002933800000000 ] - [ -0.0004261200000000, -0.0005463600000000, -0.0002549500000000 ] - [ -0.0002524800000000, 0.0005875500000000, 0.0001626900000000 ] - [ -0.0002524800000000, 0.0005875500000000, -0.0001626900000000 ] - [ 0.0004723600000000, 0.0002670500000000, 0.0000000000000000 ] - [ -0.0008158700000000, 0.0000709100000000, 0.0000000000000000 ] - [ -0.0002204100000000, -0.0014282800000000, 0.0000000000000000 ] - [ -0.0001660800000000, -0.0001566600000000, 0.0000000000000000 ] - [ 0.0003717500000000, -0.0002792300000000, 0.0005328500000000 ] - [ 0.0003717500000000, -0.0002792300000000, -0.0005328500000000 ] - [ 0.0000661300000000, 0.0001740100000000, -0.0004631600000000 ] - [ 0.0000661300000000, 0.0001740100000000, 0.0004631600000000 ] - [ -0.1380401100000000, 0.1251646000000000, 0.0000000000000000 ] - [ 0.0001691600000000, -0.0000834100000000, 0.0000000000000000 ] - [ -0.0000460200000000, -0.0004556100000000, 0.0000000000000000 ] - [ 0.0000193600000000, 0.0002027300000000, 0.0000000000000000 ] - [ -0.0001394900000000, 0.0002841500000000, 0.0001136900000000 ] - [ -0.0001394900000000, 0.0002841500000000, -0.0001136900000000 ] - [ -0.0021968500000000, -0.0005666700000000, -0.0015551700000000 ] - [ -0.0000982600000000, 0.0000741400000000, 0.0006689900000000 ] - [ 0.0000923700000000, 0.0000018700000000, 0.0006403400000000 ] - [ 0.0011085600000000, -0.0004880400000000, 0.0013890100000000 ] - [ 0.0011085600000000, -0.0004880400000000, -0.0013890100000000 ] - [ 0.0000923700000000, 0.0000018700000000, -0.0006403400000000 ] - [ -0.0021968500000000, -0.0005666700000000, 0.0015551700000000 ] - [ -0.0000982600000000, 0.0000741400000000, -0.0006689900000000 ]- atom: 1 displacement: [ 0.0050000000437739, -0.0086602540125715, 0.0000000000000000 ] forces: - [ -0.1525715900000000, 0.1358191100000000, 0.0000000000000000 ] - [ -0.0003413400000000, 0.0000781800000000, 0.0000000000000000 ] - [ -0.0002632700000000, -0.0002498400000000, -0.0000338600000000 ] - [ -0.0002632700000000, -0.0002498400000000, 0.0000338600000000 ] - [ -0.0000989500000000, 0.0003610000000000, -0.0000142600000000 ] - [ -0.0000989500000000, 0.0003610000000000, 0.0000142600000000 ] - [ 0.0000589800000000, 0.0002052600000000, 0.0000000000000000 ] - [ 0.0001044800000000, -0.0003261300000000, 0.0000000000000000 ] - [ -0.0002109000000000, 0.0000997100000000, 0.0000000000000000 ] - [ 0.0002297100000000, 0.0002521200000000, 0.0000000000000000 ] - [ 0.0003824600000000, -0.0000732500000000, -0.0000492500000000 ] - [ 0.0003824600000000, -0.0000732500000000, 0.0000492500000000 ] - [ 0.0003585200000000, -0.0024663700000000, 0.0000000000000000 ] - [ 0.0003195300000000, -0.0007413400000000, 0.0000000000000000 ] - [ 0.0010286600000000, -0.0001029900000000, 0.0000357300000000 ] - [ 0.0010286600000000, -0.0001029900000000, -0.0000357300000000 ] - [ -0.0003872500000000, -0.0005934600000000, -0.0000664700000000 ] - [ -0.0003872500000000, -0.0005934600000000, 0.0000664700000000 ] - [ 0.0029428600000000, -0.0104450000000000, 0.0000000000000000 ] - [ 0.0004555700000000, 0.0006642200000000, 0.0000000000000000 ] - [ -0.0005421200000000, -0.0005134300000000, 0.0003310600000000 ] - [ -0.0006893800000000, -0.0005438600000000, 0.0003042800000000 ] - [ 0.0004995100000000, -0.0012766600000000, 0.0006638600000000 ] - [ 0.0002407300000000, -0.0007060400000000, 0.0003136200000000 ] - [ 0.0005848300000000, 0.0020302600000000, -0.0002755500000000 ] - [ -0.0007437500000000, 0.0001674100000000, 0.0003212000000000 ] - [ 0.0006677000000000, -0.0001401400000000, 0.0001209100000000 ] - [ 0.0009687800000000, -0.0002951800000000, 0.0010253200000000 ] - [ -0.0002452200000000, 0.0007421900000000, 0.0004798900000000 ] - [ -0.0002285800000000, 0.0013504000000000, 0.0000671200000000 ] - [ 0.0007592200000000, 0.0001987200000000, 0.0001051000000000 ] - [ 0.0005094600000000, 0.0005275400000000, 0.0003009100000000 ] - [ 0.0007592200000000, 0.0001987200000000, -0.0001051000000000 ] - [ 0.0005094600000000, 0.0005275400000000, -0.0003009100000000 ] - [ -0.0002285800000000, 0.0013504000000000, -0.0000671200000000 ] - [ -0.0002452200000000, 0.0007421900000000, -0.0004798900000000 ] - [ 0.0009687800000000, -0.0002951800000000, -0.0010253200000000 ] - [ 0.0006677000000000, -0.0001401400000000, -0.0001209100000000 ] - [ 0.0005848300000000, 0.0020302600000000, 0.0002755500000000 ] - [ -0.0007437500000000, 0.0001674100000000, -0.0003212000000000 ] - [ 0.0004995100000000, -0.0012766600000000, -0.0006638600000000 ] - [ 0.0002407300000000, -0.0007060400000000, -0.0003136200000000 ] - [ -0.0006893800000000, -0.0005438600000000, -0.0003042800000000 ] - [ -0.0005421200000000, -0.0005134300000000, -0.0003310600000000 ] - [ -0.0004006300000000, 0.0008811100000000, -0.0001546900000000 ] - [ -0.0004006300000000, 0.0008811100000000, 0.0001546900000000 ] - [ -0.0020781800000000, -0.0000928800000000, 0.0000000000000000 ] - [ -0.0007814200000000, 0.0000922700000000, 0.0000000000000000 ] - [ -0.0001112800000000, 0.0011473200000000, 0.0000000000000000 ] - [ -0.0001517100000000, -0.0001125800000000, 0.0000000000000000 ] - [ -0.0003114200000000, -0.0001319200000000, -0.0005153800000000 ] - [ -0.0003114200000000, -0.0001319200000000, 0.0005153800000000 ] - [ -0.0004739700000000, -0.0000249000000000, 0.0004689000000000 ] - [ -0.0004739700000000, -0.0000249000000000, -0.0004689000000000 ] - [ 0.1459176700000000, -0.1303317800000000, 0.0000000000000000 ] - [ 0.0002277100000000, -0.0000724700000000, 0.0000000000000000 ] - [ 0.0000140300000000, 0.0008690000000000, 0.0000000000000000 ] - [ -0.0000705200000000, 0.0002045400000000, 0.0000000000000000 ] - [ 0.0004555600000000, -0.0000042400000000, -0.0001105100000000 ] - [ 0.0004555600000000, -0.0000042400000000, 0.0001105100000000 ] - [ 0.0021867400000000, 0.0005515200000000, 0.0029402400000000 ] - [ 0.0000938700000000, -0.0000883000000000, 0.0007088700000000 ] - [ -0.0000862200000000, 0.0000113900000000, 0.0007346400000000 ] - [ -0.0010628100000000, 0.0005011100000000, 0.0000288100000000 ] - [ -0.0010628100000000, 0.0005011100000000, -0.0000288100000000 ] - [ -0.0000862200000000, 0.0000113900000000, -0.0007346400000000 ] - [ 0.0021867400000000, 0.0005515200000000, -0.0029402400000000 ] - [ 0.0000938700000000, -0.0000883000000000, -0.0007088700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000027400000000, -0.0002520800000000, -0.0317836600000000 ] - [ -0.0003361600000000, 0.0000732900000000, 0.0000409000000000 ] - [ -0.0002150900000000, -0.0002925100000000, 0.0000083700000000 ] - [ -0.0002446900000000, -0.0002144600000000, 0.0000090900000000 ] - [ -0.0001263400000000, 0.0002984400000000, 0.0000085700000000 ] - [ -0.0000822100000000, 0.0003516200000000, 0.0000088500000000 ] - [ 0.0001035700000000, -0.0003283300000000, -0.0003363000000000 ] - [ 0.0001045400000000, -0.0003251000000000, 0.0000336900000000 ] - [ 0.0002274800000000, 0.0002501200000000, -0.0003363600000000 ] - [ 0.0002293300000000, 0.0002535100000000, 0.0000339300000000 ] - [ 0.0003578000000000, -0.0000039900000000, -0.0000052200000000 ] - [ 0.0003140500000000, -0.0001432100000000, -0.0000045700000000 ] - [ 0.0003077500000000, -0.0007222200000000, -0.0002713300000000 ] - [ 0.0003152400000000, -0.0007172400000000, 0.0002293100000000 ] - [ 0.0006177200000000, -0.0001127100000000, 0.0001080000000000 ] - [ 0.0009728000000000, -0.0000667100000000, 0.0001109800000000 ] - [ -0.0003138100000000, 0.0000841000000000, 0.0007174000000000 ] - [ -0.0006382100000000, -0.0013683800000000, 0.0007214000000000 ] - [ 0.0004829300000000, 0.0006298800000000, -0.0066643800000000 ] - [ 0.0004691500000000, 0.0006337100000000, 0.0002180300000000 ] - [ -0.0004716200000000, -0.0007708900000000, 0.0005790800000000 ] - [ -0.0004343300000000, -0.0002626300000000, 0.0001761400000000 ] - [ -0.0008332300000000, 0.0006801200000000, -0.0009232800000000 ] - [ 0.0003166200000000, -0.0007852800000000, 0.0006333200000000 ] - [ -0.0203301300000000, 0.0059477000000000, 0.0082542700000000 ] - [ -0.0008555700000000, 0.0001356900000000, 0.0006844300000000 ] - [ 0.0008595900000000, -0.0000134900000000, 0.0005000500000000 ] - [ 0.0005016100000000, -0.0002266000000000, -0.0000082200000000 ] - [ -0.0002731400000000, 0.0006784800000000, 0.0004601100000000 ] - [ -0.0004463000000000, 0.0005426200000000, 0.0005067200000000 ] - [ -0.0007563500000000, -0.0003279000000000, -0.0007494700000000 ] - [ 0.0005524200000000, 0.0006329000000000, 0.0006233700000000 ] - [ 0.0017001200000000, 0.0013739600000000, -0.0013429700000000 ] - [ 0.0003963300000000, 0.0004161900000000, 0.0000271900000000 ] - [ 0.0000045100000000, 0.0008206100000000, -0.0001059000000000 ] - [ -0.0001582800000000, 0.0006630900000000, -0.0001266600000000 ] - [ 0.0008963000000000, -0.0000673600000000, -0.0006159800000000 ] - [ 0.0005187000000000, -0.0002781800000000, -0.0000912500000000 ] - [ 0.0191270600000000, -0.0056763200000000, 0.0077307400000000 ] - [ -0.0005360300000000, 0.0001597000000000, 0.0000833400000000 ] - [ 0.0012687100000000, -0.0020294700000000, -0.0015123800000000 ] - [ 0.0001225800000000, -0.0005694900000000, 0.0000308900000000 ] - [ -0.0005222800000000, -0.0007942800000000, -0.0004311500000000 ] - [ -0.0004695700000000, -0.0002717000000000, -0.0000139100000000 ] - [ -0.0002514700000000, 0.0002162700000000, 0.0006306700000000 ] - [ -0.0003849500000000, 0.0012373800000000, 0.0006351400000000 ] - [ -0.0007956800000000, 0.0000913000000000, -0.0004870400000000 ] - [ -0.0007868100000000, 0.0000862600000000, 0.0002217800000000 ] - [ -0.0001421000000000, -0.0001365400000000, 0.0020549400000000 ] - [ -0.0001637400000000, -0.0001368700000000, -0.0005118100000000 ] - [ 0.0001687100000000, -0.0000026100000000, -0.0001702700000000 ] - [ -0.0001265800000000, -0.0004182800000000, -0.0001754800000000 ] - [ -0.0005511200000000, -0.0007194200000000, -0.0000013500000000 ] - [ 0.0001416500000000, 0.0008855700000000, -0.0000063500000000 ] - [ -0.0003443200000000, 0.0002934300000000, 0.0252052100000000 ] - [ 0.0002058300000000, -0.0000790800000000, -0.0005692300000000 ] - [ -0.0000213500000000, 0.0002003600000000, 0.0024139100000000 ] - [ -0.0000277400000000, 0.0002103200000000, -0.0005142100000000 ] - [ -0.0001349700000000, 0.0009020600000000, -0.0003033600000000 ] - [ 0.0004686600000000, -0.0006257300000000, -0.0003039700000000 ] - [ 0.0002338200000000, -0.0000458700000000, 0.0014273400000000 ] - [ -0.0000029800000000, -0.0000656000000000, 0.0001753600000000 ] - [ 0.0001833100000000, -0.0000365900000000, -0.0000535000000000 ] - [ -0.0033744300000000, 0.0007397400000000, -0.0014849600000000 ] - [ 0.0034081300000000, -0.0007283600000000, -0.0028446700000000 ] - [ -0.0001792100000000, 0.0000514200000000, -0.0014170700000000 ] - [ -0.0002448200000000, 0.0000251000000000, 0.0000599900000000 ] - [ 0.0000013200000000, 0.0000505300000000, -0.0011962400000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0003266500000000, 0.0000389600000000, 0.0000000000000000 ] - [ -0.0003404900000000, 0.0000843600000000, 0.0000000000000000 ] - [ -0.0002363900000000, 0.0003435400000000, 0.0005532000000000 ] - [ -0.0002363900000000, 0.0003435400000000, -0.0005532000000000 ] - [ -0.0000230800000000, 0.0001694100000000, 0.0001112200000000 ] - [ -0.0000230800000000, 0.0001694100000000, -0.0001112200000000 ] - [ 0.0006868000000000, 0.0002494400000000, 0.0000000000000000 ] - [ 0.0001188700000000, -0.0003590500000000, 0.0000000000000000 ] - [ 0.0111839000000000, -0.0184844100000000, 0.0000000000000000 ] - [ 0.0002077800000000, 0.0002693100000000, 0.0000000000000000 ] - [ 0.0002317800000000, -0.0000508100000000, 0.0000711100000000 ] - [ 0.0002317800000000, -0.0000508100000000, -0.0000711100000000 ] - [ -0.1847600400000000, 0.1610328100000000, 0.0000000000000000 ] - [ 0.0000434300000000, -0.0005990000000000, 0.0000000000000000 ] - [ 0.0013263000000000, -0.0006281500000000, -0.0010235800000000 ] - [ 0.0013263000000000, -0.0006281500000000, 0.0010235800000000 ] - [ -0.0001394600000000, -0.0002177500000000, -0.0002464000000000 ] - [ -0.0001394600000000, -0.0002177500000000, 0.0002464000000000 ] - [ -0.0037419600000000, -0.0001191400000000, 0.0000000000000000 ] - [ 0.0004786400000000, 0.0007194900000000, 0.0000000000000000 ] - [ -0.0010231800000000, -0.0005292600000000, 0.0022717500000000 ] - [ 0.0038998500000000, 0.0020709200000000, -0.0109716600000000 ] - [ 0.0033576400000000, -0.0025484500000000, 0.0026548300000000 ] - [ 0.0003167000000000, -0.0008381800000000, 0.0004715000000000 ] - [ -0.0011345400000000, 0.0000587400000000, 0.0005457500000000 ] - [ -0.0007224500000000, 0.0002572600000000, 0.0002903900000000 ] - [ 0.0004128600000000, -0.0002610300000000, -0.0005226500000000 ] - [ -0.0001060300000000, 0.0017942400000000, 0.0031667600000000 ] - [ 0.0000544100000000, 0.0002640400000000, 0.0000396100000000 ] - [ 0.0000734000000000, -0.0008941100000000, -0.0004869200000000 ] - [ -0.0078880300000000, -0.0123771300000000, -0.0077441100000000 ] - [ 0.0004115600000000, 0.0006029800000000, 0.0003783400000000 ] - [ -0.0078880300000000, -0.0123771300000000, 0.0077441100000000 ] - [ 0.0004115600000000, 0.0006029800000000, -0.0003783400000000 ] - [ 0.0000734000000000, -0.0008941100000000, 0.0004869200000000 ] - [ 0.0000544100000000, 0.0002640400000000, -0.0000396100000000 ] - [ -0.0001060300000000, 0.0017942400000000, -0.0031667600000000 ] - [ 0.0004128600000000, -0.0002610300000000, 0.0005226500000000 ] - [ -0.0011345400000000, 0.0000587400000000, -0.0005457500000000 ] - [ -0.0007224500000000, 0.0002572600000000, -0.0002903900000000 ] - [ 0.0033576400000000, -0.0025484500000000, -0.0026548300000000 ] - [ 0.0003167000000000, -0.0008381800000000, -0.0004715000000000 ] - [ 0.0038998500000000, 0.0020709200000000, 0.0109716600000000 ] - [ -0.0010231800000000, -0.0005292600000000, -0.0022717500000000 ] - [ -0.0020235600000000, 0.0029012300000000, -0.0003960200000000 ] - [ -0.0020235600000000, 0.0029012300000000, 0.0003960200000000 ] - [ 0.0258727900000000, -0.0169405800000000, 0.0000000000000000 ] - [ -0.0006896300000000, -0.0000473500000000, 0.0000000000000000 ] - [ 0.1519821700000000, -0.1167459200000000, 0.0000000000000000 ] - [ 0.0000108800000000, -0.0003362200000000, 0.0000000000000000 ] - [ -0.0014988800000000, 0.0010131700000000, 0.0002372100000000 ] - [ -0.0014988800000000, 0.0010131700000000, -0.0002372100000000 ] - [ -0.0012535000000000, 0.0000108800000000, 0.0010866300000000 ] - [ -0.0012535000000000, 0.0000108800000000, -0.0010866300000000 ] - [ -0.0031327900000000, 0.0031659600000000, 0.0000000000000000 ] - [ 0.0000963500000000, -0.0002259500000000, 0.0000000000000000 ] - [ -0.0161164800000000, -0.0030054500000000, 0.0000000000000000 ] - [ -0.0003678000000000, 0.0004182800000000, 0.0000000000000000 ] - [ 0.0019678000000000, -0.0047948200000000, -0.0050530600000000 ] - [ 0.0019678000000000, -0.0047948200000000, 0.0050530600000000 ] - [ 0.0073531200000000, 0.0050296200000000, -0.0046062300000000 ] - [ 0.0007479000000000, 0.0005631800000000, 0.0008481400000000 ] - [ 0.0003216600000000, -0.0003096000000000, 0.0010911000000000 ] - [ 0.0049712400000000, 0.0038123200000000, -0.0025844900000000 ] - [ 0.0049712400000000, 0.0038123200000000, 0.0025844900000000 ] - [ 0.0003216600000000, -0.0003096000000000, -0.0010911000000000 ] - [ 0.0073531200000000, 0.0050296200000000, 0.0046062300000000 ] - [ 0.0007479000000000, 0.0005631800000000, -0.0008481400000000 ]- atom: 13 displacement: [ -0.0100000000000000, -0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0003583100000000, 0.0001061400000000, 0.0000000000000000 ] - [ -0.0003318100000000, 0.0000642500000000, 0.0000000000000000 ] - [ -0.0002249300000000, -0.0008485500000000, -0.0005512800000000 ] - [ -0.0002249300000000, -0.0008485500000000, 0.0005512800000000 ] - [ -0.0001855100000000, 0.0004799600000000, -0.0001103300000000 ] - [ -0.0001855100000000, 0.0004799600000000, 0.0001103300000000 ] - [ -0.0004815800000000, -0.0009035400000000, 0.0000000000000000 ] - [ 0.0000874700000000, -0.0002912700000000, 0.0000000000000000 ] - [ -0.0102932100000000, 0.0186708300000000, 0.0000000000000000 ] - [ 0.0002510400000000, 0.0002364300000000, 0.0000000000000000 ] - [ 0.0004357200000000, -0.0000971500000000, -0.0000671800000000 ] - [ 0.0004357200000000, -0.0000971500000000, 0.0000671800000000 ] - [ 0.1822820000000000, -0.1560067300000000, 0.0000000000000000 ] - [ 0.0005982300000000, -0.0008595800000000, 0.0000000000000000 ] - [ 0.0002808200000000, 0.0004539900000000, 0.0009998700000000 ] - [ 0.0002808200000000, 0.0004539900000000, -0.0009998700000000 ] - [ -0.0008206800000000, -0.0010901600000000, 0.0002320700000000 ] - [ -0.0008206800000000, -0.0010901600000000, -0.0002320700000000 ] - [ 0.0046394300000000, 0.0012828500000000, 0.0000000000000000 ] - [ 0.0004723500000000, 0.0005708600000000, 0.0000000000000000 ] - [ 0.0000639000000000, -0.0005239400000000, -0.0016837700000000 ] - [ -0.0048648900000000, -0.0031201000000000, 0.0116079600000000 ] - [ -0.0029273500000000, 0.0011754600000000, -0.0020745200000000 ] - [ 0.0001186400000000, -0.0005113100000000, 0.0001170100000000 ] - [ -0.0002798200000000, 0.0002277900000000, 0.0000444400000000 ] - [ -0.0006629700000000, 0.0000390700000000, 0.0002963400000000 ] - [ 0.0009845700000000, -0.0000438200000000, 0.0011153500000000 ] - [ 0.0014631800000000, -0.0020927300000000, -0.0025978800000000 ] - [ -0.0004900300000000, 0.0010979800000000, 0.0005472800000000 ] - [ -0.0005090900000000, 0.0022504700000000, 0.0010776400000000 ] - [ 0.0087032100000000, 0.0133324700000000, 0.0082552100000000 ] - [ 0.0005327300000000, 0.0004448200000000, 0.0002116900000000 ] - [ 0.0087032100000000, 0.0133324700000000, -0.0082552100000000 ] - [ 0.0005327300000000, 0.0004448200000000, -0.0002116900000000 ] - [ -0.0005090900000000, 0.0022504700000000, -0.0010776400000000 ] - [ -0.0004900300000000, 0.0010979800000000, -0.0005472800000000 ] - [ 0.0014631800000000, -0.0020927300000000, 0.0025978800000000 ] - [ 0.0009845700000000, -0.0000438200000000, -0.0011153500000000 ] - [ -0.0002798200000000, 0.0002277900000000, -0.0000444400000000 ] - [ -0.0006629700000000, 0.0000390700000000, -0.0002963400000000 ] - [ -0.0029273500000000, 0.0011754600000000, 0.0020745200000000 ] - [ 0.0001186400000000, -0.0005113100000000, -0.0001170100000000 ] - [ -0.0048648900000000, -0.0031201000000000, -0.0116079600000000 ] - [ 0.0000639000000000, -0.0005239400000000, 0.0016837700000000 ] - [ 0.0013698400000000, -0.0014312800000000, 0.0003765200000000 ] - [ 0.0013698400000000, -0.0014312800000000, -0.0003765200000000 ] - [ -0.0276712900000000, 0.0174114900000000, 0.0000000000000000 ] - [ -0.0009059400000000, 0.0002224400000000, 0.0000000000000000 ] - [ -0.1488589000000000, 0.1101437100000000, 0.0000000000000000 ] - [ -0.0003418200000000, 0.0000606500000000, 0.0000000000000000 ] - [ 0.0015473600000000, -0.0014258000000000, -0.0002347700000000 ] - [ 0.0015473600000000, -0.0014258000000000, 0.0002347700000000 ] - [ 0.0008534700000000, 0.0001582600000000, -0.0011047000000000 ] - [ 0.0008534700000000, 0.0001582600000000, 0.0011047000000000 ] - [ 0.0035414600000000, -0.0032402800000000, 0.0000000000000000 ] - [ 0.0003096200000000, 0.0000644600000000, 0.0000000000000000 ] - [ 0.0160340200000000, 0.0034071800000000, 0.0000000000000000 ] - [ 0.0003171300000000, 0.0000014100000000, 0.0000000000000000 ] - [ -0.0016438900000000, 0.0050525400000000, 0.0050303600000000 ] - [ -0.0016438900000000, 0.0050525400000000, -0.0050303600000000 ] - [ -0.0073631500000000, -0.0049456300000000, 0.0059707700000000 ] - [ -0.0007539100000000, -0.0005748800000000, 0.0005314300000000 ] - [ -0.0003173300000000, 0.0003249200000000, 0.0002918000000000 ] - [ -0.0049548500000000, -0.0038030100000000, 0.0039451400000000 ] - [ -0.0049548500000000, -0.0038030100000000, -0.0039451400000000 ] - [ -0.0003173300000000, 0.0003249200000000, -0.0002918000000000 ] - [ -0.0073631500000000, -0.0049456300000000, -0.0059707700000000 ] - [ -0.0007539100000000, -0.0005748800000000, -0.0005314300000000 ]- atom: 13 displacement: [ -0.0050000000437739, 0.0086602540125715, 0.0000000000000000 ] forces: - [ 0.0002347500000000, 0.0021662500000000, 0.0000000000000000 ] - [ -0.0003260500000000, 0.0000808200000000, 0.0000000000000000 ] - [ -0.0001246100000000, -0.0009892300000000, -0.0007162000000000 ] - [ -0.0001246100000000, -0.0009892300000000, 0.0007162000000000 ] - [ -0.0003147700000000, 0.0006900500000000, -0.0001838600000000 ] - [ -0.0003147700000000, 0.0006900500000000, 0.0001838600000000 ] - [ -0.0012218300000000, -0.0010354800000000, 0.0000000000000000 ] - [ 0.0000806000000000, -0.0002818800000000, 0.0000000000000000 ] - [ -0.0079277800000000, 0.0108821700000000, 0.0000000000000000 ] - [ 0.0002307700000000, 0.0002004000000000, 0.0000000000000000 ] - [ 0.0007559400000000, -0.0000078600000000, -0.0004797300000000 ] - [ 0.0007559400000000, -0.0000078600000000, 0.0004797300000000 ] - [ 0.2231631400000000, -0.3327155600000000, 0.0000000000000000 ] - [ 0.0005694600000000, -0.0010610700000000, 0.0000000000000000 ] - [ -0.0003794100000000, 0.0012292400000000, 0.0023667300000000 ] - [ -0.0003794100000000, 0.0012292400000000, -0.0023667300000000 ] - [ 0.0001771000000000, 0.0003227600000000, -0.0002656400000000 ] - [ 0.0001771000000000, 0.0003227600000000, 0.0002656400000000 ] - [ 0.0158740500000000, 0.0405557400000000, 0.0000000000000000 ] - [ 0.0004676300000000, 0.0007639900000000, 0.0000000000000000 ] - [ -0.0000139700000000, -0.0007862200000000, -0.0013280700000000 ] - [ -0.0047907400000000, -0.0056525000000000, 0.0112463200000000 ] - [ -0.0039010800000000, 0.0034746900000000, -0.0036067000000000 ] - [ 0.0002413000000000, -0.0004294500000000, 0.0001055800000000 ] - [ 0.0049697000000000, 0.0039721500000000, -0.0025214800000000 ] - [ -0.0006095300000000, 0.0001411600000000, 0.0002673800000000 ] - [ 0.0006568400000000, 0.0000368900000000, -0.0003034900000000 ] - [ 0.0060822600000000, -0.0012453500000000, 0.0057724300000000 ] - [ -0.0009977900000000, 0.0014563100000000, 0.0007179200000000 ] - [ -0.0020336800000000, 0.0038927900000000, 0.0023609100000000 ] - [ -0.0055391600000000, 0.0323935500000000, 0.0206692300000000 ] - [ 0.0004725800000000, 0.0002802300000000, 0.0000148800000000 ] - [ -0.0055391600000000, 0.0323935500000000, -0.0206692300000000 ] - [ 0.0004725800000000, 0.0002802300000000, -0.0000148800000000 ] - [ -0.0020336800000000, 0.0038927900000000, -0.0023609100000000 ] - [ -0.0009977900000000, 0.0014563100000000, -0.0007179200000000 ] - [ 0.0060822600000000, -0.0012453500000000, -0.0057724300000000 ] - [ 0.0006568400000000, 0.0000368900000000, 0.0003034900000000 ] - [ 0.0049697000000000, 0.0039721500000000, 0.0025214800000000 ] - [ -0.0006095300000000, 0.0001411600000000, -0.0002673800000000 ] - [ -0.0039010800000000, 0.0034746900000000, 0.0036067000000000 ] - [ 0.0002413000000000, -0.0004294500000000, -0.0001055800000000 ] - [ -0.0047907400000000, -0.0056525000000000, -0.0112463200000000 ] - [ -0.0000139700000000, -0.0007862200000000, 0.0013280700000000 ] - [ 0.0023885400000000, -0.0018680000000000, 0.0013710100000000 ] - [ 0.0023885400000000, -0.0018680000000000, -0.0013710100000000 ] - [ -0.0431630500000000, 0.0215014400000000, 0.0000000000000000 ] - [ -0.0008972600000000, 0.0002207600000000, 0.0000000000000000 ] - [ -0.1663936300000000, 0.2025677000000000, 0.0000000000000000 ] - [ -0.0003241600000000, 0.0004771200000000, 0.0000000000000000 ] - [ 0.0040137800000000, -0.0025409600000000, -0.0005455200000000 ] - [ 0.0040137800000000, -0.0025409600000000, 0.0005455200000000 ] - [ -0.0006377300000000, -0.0012503400000000, 0.0017479600000000 ] - [ -0.0006377300000000, -0.0012503400000000, -0.0017479600000000 ] - [ -0.0058718000000000, -0.0160189200000000, 0.0000000000000000 ] - [ 0.0002436000000000, -0.0000945100000000, 0.0000000000000000 ] - [ 0.0228628500000000, 0.0040854000000000, 0.0000000000000000 ] - [ 0.0002569100000000, -0.0000183400000000, 0.0000000000000000 ] - [ -0.0028440300000000, 0.0060288600000000, 0.0049248100000000 ] - [ -0.0028440300000000, 0.0060288600000000, -0.0049248100000000 ] - [ -0.0031959800000000, 0.0063764500000000, 0.0018096300000000 ] - [ -0.0000771500000000, -0.0007023600000000, 0.0003511300000000 ] - [ -0.0009738600000000, -0.0002250900000000, -0.0001558100000000 ] - [ -0.0122536700000000, -0.0107357900000000, 0.0086173800000000 ] - [ -0.0122536700000000, -0.0107357900000000, -0.0086173800000000 ] - [ -0.0009738600000000, -0.0002250900000000, 0.0001558100000000 ] - [ -0.0031959800000000, 0.0063764500000000, -0.0018096300000000 ] - [ -0.0000771500000000, -0.0007023600000000, -0.0003511300000000 ]- atom: 13 displacement: [ 0.0050000000437739, -0.0086602540125715, 0.0000000000000000 ] forces: - [ -0.0009260200000000, -0.0020057500000000, 0.0000000000000000 ] - [ -0.0003470700000000, 0.0000682600000000, 0.0000000000000000 ] - [ -0.0003380400000000, 0.0004882400000000, 0.0007213700000000 ] - [ -0.0003380400000000, 0.0004882400000000, -0.0007213700000000 ] - [ 0.0001073800000000, -0.0000408100000000, 0.0001843200000000 ] - [ 0.0001073800000000, -0.0000408100000000, -0.0001843200000000 ] - [ 0.0014215000000000, 0.0003729100000000, 0.0000000000000000 ] - [ 0.0001260500000000, -0.0003706800000000, 0.0000000000000000 ] - [ 0.0086609700000000, -0.0104214400000000, 0.0000000000000000 ] - [ 0.0002300700000000, 0.0003059300000000, 0.0000000000000000 ] - [ -0.0000888100000000, -0.0001411400000000, 0.0004855600000000 ] - [ -0.0000888100000000, -0.0001411400000000, -0.0004855600000000 ] - [ -0.2350899800000000, 0.3450809400000000, 0.0000000000000000 ] - [ 0.0000862800000000, -0.0004153500000000, 0.0000000000000000 ] - [ 0.0020074100000000, -0.0014104300000000, -0.0023908700000000 ] - [ 0.0020074100000000, -0.0014104300000000, 0.0023908700000000 ] - [ -0.0011603400000000, -0.0016606600000000, 0.0002799600000000 ] - [ -0.0011603400000000, -0.0016606600000000, -0.0002799600000000 ] - [ -0.0146737200000000, -0.0388855800000000, 0.0000000000000000 ] - [ 0.0004978000000000, 0.0005541300000000, 0.0000000000000000 ] - [ -0.0009606600000000, -0.0002774100000000, 0.0019512600000000 ] - [ 0.0038791000000000, 0.0045804100000000, -0.0107188100000000 ] - [ 0.0043016000000000, -0.0048673200000000, 0.0041720800000000 ] - [ 0.0001967400000000, -0.0009516900000000, 0.0004995500000000 ] - [ -0.0063552100000000, -0.0036433600000000, 0.0030916300000000 ] - [ -0.0008039900000000, 0.0001645700000000, 0.0003379000000000 ] - [ 0.0007580700000000, -0.0003447200000000, 0.0009300600000000 ] - [ -0.0047564100000000, 0.0008856700000000, -0.0053017200000000 ] - [ 0.0005649600000000, -0.0000861600000000, -0.0001242200000000 ] - [ 0.0016114600000000, -0.0025539000000000, -0.0017633300000000 ] - [ 0.0067320800000000, -0.0319403800000000, -0.0204986300000000 ] - [ 0.0004952100000000, 0.0007883900000000, 0.0005929300000000 ] - [ 0.0067320800000000, -0.0319403800000000, 0.0204986300000000 ] - [ 0.0004952100000000, 0.0007883900000000, -0.0005929300000000 ] - [ 0.0016114600000000, -0.0025539000000000, 0.0017633300000000 ] - [ 0.0005649600000000, -0.0000861600000000, 0.0001242200000000 ] - [ -0.0047564100000000, 0.0008856700000000, 0.0053017200000000 ] - [ 0.0007580700000000, -0.0003447200000000, -0.0009300600000000 ] - [ -0.0063552100000000, -0.0036433600000000, -0.0030916300000000 ] - [ -0.0008039900000000, 0.0001645700000000, -0.0003379000000000 ] - [ 0.0043016000000000, -0.0048673200000000, -0.0041720800000000 ] - [ 0.0001967400000000, -0.0009516900000000, -0.0004995500000000 ] - [ 0.0038791000000000, 0.0045804100000000, 0.0107188100000000 ] - [ -0.0009606600000000, -0.0002774100000000, -0.0019512600000000 ] - [ -0.0030662500000000, 0.0033698600000000, -0.0013716000000000 ] - [ -0.0030662500000000, 0.0033698600000000, 0.0013716000000000 ] - [ 0.0409108600000000, -0.0208246900000000, 0.0000000000000000 ] - [ -0.0007314800000000, -0.0000511100000000, 0.0000000000000000 ] - [ 0.1787240600000000, -0.2182419700000000, 0.0000000000000000 ] - [ -0.0000027700000000, -0.0007567200000000, 0.0000000000000000 ] - [ -0.0039807700000000, 0.0021399500000000, 0.0005724900000000 ] - [ -0.0039807700000000, 0.0021399500000000, -0.0005724900000000 ] - [ 0.0002632300000000, 0.0014225400000000, -0.0017812100000000 ] - [ 0.0002632300000000, 0.0014225400000000, 0.0017812100000000 ] - [ 0.0062767800000000, 0.0158846300000000, 0.0000000000000000 ] - [ 0.0001593100000000, -0.0000665000000000, 0.0000000000000000 ] - [ -0.0228917200000000, -0.0036081500000000, 0.0000000000000000 ] - [ -0.0003098600000000, 0.0004377300000000, 0.0000000000000000 ] - [ 0.0031765300000000, -0.0058155800000000, -0.0049874800000000 ] - [ 0.0031765300000000, -0.0058155800000000, 0.0049874800000000 ] - [ 0.0029481600000000, -0.0053536200000000, -0.0014895000000000 ] - [ 0.0000681200000000, 0.0006991800000000, 0.0010349500000000 ] - [ 0.0009878400000000, 0.0002399100000000, 0.0015420300000000 ] - [ 0.0123520800000000, 0.0107801400000000, -0.0073295600000000 ] - [ 0.0123520800000000, 0.0107801400000000, 0.0073295600000000 ] - [ 0.0009878400000000, 0.0002399100000000, -0.0015420300000000 ] - [ 0.0029481600000000, -0.0053536200000000, 0.0014895000000000 ] - [ 0.0000681200000000, 0.0006991800000000, -0.0010349500000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003368600000000, 0.0000764000000000, -0.0002738400000000 ] - [ -0.0003360200000000, 0.0000747300000000, 0.0002328400000000 ] - [ -0.0001597600000000, 0.0003148500000000, 0.0007300300000000 ] - [ -0.0003018300000000, -0.0008296400000000, 0.0007354500000000 ] - [ -0.0001499700000000, 0.0003913300000000, 0.0001233900000000 ] - [ -0.0000584300000000, 0.0002609400000000, 0.0001221800000000 ] - [ 0.0001029900000000, -0.0003278900000000, -0.0004893600000000 ] - [ 0.0001032100000000, -0.0003253800000000, 0.0002251900000000 ] - [ 0.0001961300000000, 0.0003127500000000, -0.0066663300000000 ] - [ 0.0002300500000000, 0.0002525800000000, 0.0002217200000000 ] - [ -0.0000440200000000, -0.0001135800000000, 0.0006437300000000 ] - [ 0.0007224100000000, -0.0000355800000000, 0.0006491500000000 ] - [ 0.0011707700000000, -0.0023946900000000, -0.1231920800000000 ] - [ 0.0003218400000000, -0.0007317000000000, 0.0021087400000000 ] - [ 0.0005123800000000, 0.0003526400000000, 0.0013511600000000 ] - [ 0.0010595700000000, -0.0005180900000000, 0.0013343600000000 ] - [ -0.0018238700000000, -0.0025808800000000, 0.0013426100000000 ] - [ 0.0009071200000000, 0.0013330100000000, 0.0013445300000000 ] - [ 0.0004797200000000, 0.0006338100000000, -0.0069924100000000 ] - [ 0.0004759700000000, 0.0006467400000000, 0.0019065200000000 ] - [ -0.0011219700000000, -0.0013218100000000, 0.0039028200000000 ] - [ -0.0083606800000000, -0.0027227700000000, 0.0128616000000000 ] - [ -0.0008269400000000, 0.0015216500000000, -0.0034770500000000 ] - [ 0.0008075300000000, -0.0013140900000000, 0.0026792200000000 ] - [ 0.0019748900000000, 0.0013338000000000, -0.0034053300000000 ] - [ -0.0016333600000000, -0.0000526600000000, 0.0027593900000000 ] - [ 0.0015074200000000, -0.0002361200000000, 0.0036151900000000 ] - [ 0.0089531800000000, 0.0045432500000000, 0.0124633700000000 ] - [ -0.0006206200000000, 0.0010327300000000, 0.0019032400000000 ] - [ -0.0000434900000000, 0.0011816900000000, -0.0000397000000000 ] - [ -0.0099008000000000, 0.0251462000000000, 0.0030408600000000 ] - [ 0.0008359700000000, 0.0013145000000000, 0.0026445800000000 ] - [ 0.0109349500000000, -0.0243569500000000, 0.0024435000000000 ] - [ 0.0001172700000000, -0.0002673500000000, 0.0020592400000000 ] - [ -0.0003972300000000, 0.0001862900000000, -0.0006191400000000 ] - [ 0.0001696100000000, 0.0003561800000000, 0.0012872200000000 ] - [ -0.0074061100000000, -0.0047682700000000, 0.0116823500000000 ] - [ -0.0000905600000000, -0.0000662900000000, 0.0030219100000000 ] - [ -0.0033550200000000, -0.0010241400000000, -0.0039950100000000 ] - [ 0.0002427200000000, 0.0003538500000000, 0.0021730400000000 ] - [ 0.0012592100000000, -0.0028728800000000, -0.0040627200000000 ] - [ -0.0003712600000000, -0.0000408500000000, 0.0020902200000000 ] - [ 0.0072427300000000, 0.0016557800000000, 0.0120874900000000 ] - [ 0.0001554600000000, 0.0002463100000000, 0.0033036300000000 ] - [ -0.0006958600000000, 0.0020677900000000, 0.0015733900000000 ] - [ 0.0000777000000000, -0.0006501100000000, 0.0015607700000000 ] - [ -0.0007989000000000, 0.0000835900000000, -0.0069922400000000 ] - [ -0.0008010600000000, 0.0000881100000000, 0.0019059200000000 ] - [ -0.0007992400000000, 0.0006887900000000, 0.0602737500000000 ] - [ -0.0001639100000000, -0.0001349500000000, -0.0039782900000000 ] - [ 0.0008714600000000, -0.0005573800000000, -0.0022250900000000 ] - [ -0.0007941100000000, 0.0001379500000000, -0.0021999900000000 ] - [ 0.0019626800000000, 0.0019815400000000, -0.0059800400000000 ] - [ -0.0023744000000000, -0.0018457200000000, -0.0059854400000000 ] - [ 0.0002148300000000, -0.0000815000000000, 0.0057569200000000 ] - [ 0.0002030500000000, -0.0000804900000000, -0.0039846000000000 ] - [ -0.0000307000000000, 0.0002115400000000, 0.0069342100000000 ] - [ -0.0000256300000000, 0.0002084300000000, -0.0040619400000000 ] - [ 0.0011768000000000, -0.0040415800000000, -0.0075222300000000 ] - [ -0.0008840900000000, 0.0043691300000000, -0.0075429300000000 ] - [ -0.0014471500000000, -0.0020531200000000, 0.0228893500000000 ] - [ 0.0000842800000000, -0.0006880400000000, -0.0041419900000000 ] - [ 0.0002433800000000, -0.0001969300000000, -0.0035445600000000 ] - [ 0.0044789100000000, 0.0042699300000000, 0.0004961200000000 ] - [ -0.0045149100000000, -0.0042975400000000, -0.0009384000000000 ] - [ -0.0002487900000000, 0.0002095000000000, -0.0049154200000000 ] - [ 0.0012052400000000, 0.0030242400000000, 0.0222496600000000 ] - [ -0.0000839000000000, 0.0006664500000000, -0.0055044100000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0003893400000000, 0.0001098100000000, -0.0000004100000000 ] - [ -0.0003959500000000, 0.0002715700000000, 0.0000441500000000 ] - [ -0.0011899300000000, 0.0102581400000000, -0.0148277600000000 ] - [ -0.0002487400000000, -0.0002791400000000, -0.0000671500000000 ] - [ -0.0004881300000000, 0.0009645600000000, 0.0006612800000000 ] - [ -0.0001095400000000, 0.0003185200000000, -0.0000420600000000 ] - [ 0.0001157000000000, -0.0003715300000000, 0.0000226600000000 ] - [ -0.0000767600000000, -0.0008754500000000, 0.0002304800000000 ] - [ 0.0001983900000000, 0.0003096800000000, 0.0000295500000000 ] - [ 0.0004824000000000, -0.0000419400000000, 0.0000300800000000 ] - [ 0.0006576000000000, -0.0001997500000000, 0.0012448500000000 ] - [ 0.0003726700000000, -0.0000682700000000, -0.0000755200000000 ] - [ -0.0002400000000000, -0.0004875000000000, -0.0006324600000000 ] - [ 0.0047080200000000, -0.0032075900000000, -0.0078682600000000 ] - [ 0.0012499800000000, -0.0005169100000000, 0.0003231500000000 ] - [ 0.0007296500000000, -0.0001771300000000, -0.0002909500000000 ] - [ 0.0010560300000000, 0.0003088200000000, 0.0013997300000000 ] - [ -0.0003226700000000, -0.0004478100000000, -0.0002540000000000 ] - [ 0.0005264000000000, 0.0009224000000000, -0.0000841100000000 ] - [ 0.0011338300000000, 0.0024130900000000, -0.0005311600000000 ] - [ -0.0971841300000000, -0.0649363800000000, 0.0702773000000000 ] - [ -0.0004159200000000, -0.0003637200000000, -0.0002062000000000 ] - [ 0.0004320700000000, -0.0009171400000000, 0.0002907200000000 ] - [ -0.0000094800000000, -0.0016429000000000, 0.0013941500000000 ] - [ -0.0014408800000000, 0.0008265400000000, 0.0000466900000000 ] - [ -0.0007109200000000, 0.0002466000000000, 0.0005985900000000 ] - [ 0.0184236900000000, 0.0044232800000000, 0.0076850800000000 ] - [ 0.0005464300000000, -0.0001565900000000, -0.0002248200000000 ] - [ -0.0022830000000000, 0.0075092700000000, 0.0038418300000000 ] - [ -0.0001316000000000, 0.0005466500000000, -0.0001255400000000 ] - [ 0.0005345700000000, 0.0006186100000000, 0.0005301600000000 ] - [ 0.0005313600000000, -0.0011917600000000, -0.0008886700000000 ] - [ 0.0004738700000000, 0.0007015800000000, -0.0005685800000000 ] - [ 0.0005543300000000, -0.0014508200000000, 0.0000999600000000 ] - [ -0.0002991500000000, 0.0005355900000000, 0.0007972300000000 ] - [ -0.0003020400000000, 0.0007766400000000, -0.0006192900000000 ] - [ 0.0002710800000000, -0.0002067300000000, 0.0022121800000000 ] - [ 0.0012446900000000, 0.0001176700000000, -0.0012533400000000 ] - [ -0.0008360500000000, 0.0001517800000000, -0.0008089200000000 ] - [ -0.0009370500000000, 0.0017047900000000, 0.0010318400000000 ] - [ 0.0003732900000000, -0.0008509500000000, -0.0007145600000000 ] - [ 0.0017314400000000, -0.0032328200000000, 0.0014774200000000 ] - [ -0.0147793700000000, -0.0053387600000000, -0.0041675800000000 ] - [ -0.0009247400000000, -0.0007356400000000, -0.0010058100000000 ] - [ -0.0086497000000000, -0.0110978700000000, 0.0103723400000000 ] - [ -0.0003778200000000, 0.0006688200000000, -0.0003567400000000 ] - [ -0.0005934000000000, -0.0000783400000000, -0.0004675000000000 ] - [ -0.0044260500000000, -0.0002004300000000, -0.0000939400000000 ] - [ 0.0001612500000000, -0.0005850500000000, 0.0000608600000000 ] - [ -0.0036062500000000, 0.0047260600000000, 0.0005937000000000 ] - [ 0.0022435600000000, -0.0018656800000000, -0.0052754300000000 ] - [ 0.0000074500000000, -0.0001525400000000, 0.0007030600000000 ] - [ -0.0066696400000000, -0.0019223000000000, -0.0112826600000000 ] - [ -0.0005260000000000, -0.0001476600000000, 0.0009208900000000 ] - [ -0.0001760900000000, -0.0005588500000000, 0.0011831500000000 ] - [ -0.0010768300000000, -0.0020951500000000, -0.0016283700000000 ] - [ -0.0003466300000000, 0.0004754000000000, 0.0006037100000000 ] - [ 0.0025430200000000, 0.0029070900000000, -0.0040044900000000 ] - [ 0.0658967500000000, 0.0301750700000000, -0.0324691900000000 ] - [ 0.0002347700000000, 0.0002554900000000, 0.0008329900000000 ] - [ 0.0025637300000000, 0.0014259400000000, 0.0008564000000000 ] - [ 0.0009137100000000, -0.0018388000000000, 0.0024232400000000 ] - [ 0.0003607600000000, 0.0023206400000000, 0.0012085700000000 ] - [ 0.0000545500000000, 0.0000700000000000, 0.0014619100000000 ] - [ -0.0007467700000000, 0.0006452800000000, -0.0028524800000000 ] - [ 0.0005155600000000, 0.0008886400000000, -0.0002396300000000 ] - [ 0.0001023200000000, 0.0000430500000000, 0.0001662100000000 ] - [ 0.0389656700000000, 0.0296028300000000, -0.0217285400000000 ]- atom: 21 displacement: [ -0.0100000000000000, -0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0002841900000000, 0.0000381400000000, 0.0000004700000000 ] - [ -0.0002766100000000, -0.0001223700000000, -0.0000407900000000 ] - [ 0.0006460800000000, -0.0109194200000000, 0.0149476200000000 ] - [ -0.0002122500000000, -0.0002292900000000, 0.0000662400000000 ] - [ 0.0002815900000000, -0.0003066800000000, -0.0006545400000000 ] - [ -0.0000983700000000, 0.0003333900000000, 0.0000415100000000 ] - [ 0.0000938500000000, -0.0002832400000000, -0.0000218600000000 ] - [ 0.0002818500000000, 0.0002248600000000, -0.0002319900000000 ] - [ 0.0002616200000000, 0.0001974100000000, -0.0000296300000000 ] - [ -0.0000189200000000, 0.0005471300000000, -0.0000267200000000 ] - [ 0.0000291200000000, 0.0000479100000000, -0.0012313200000000 ] - [ 0.0003015300000000, -0.0000809500000000, 0.0000748300000000 ] - [ 0.0008631800000000, -0.0009450500000000, 0.0006308900000000 ] - [ -0.0040354300000000, 0.0017328700000000, 0.0077442600000000 ] - [ 0.0003050900000000, 0.0003507600000000, -0.0003317700000000 ] - [ 0.0008508800000000, 0.0000075700000000, 0.0002527300000000 ] - [ -0.0019749900000000, -0.0015352900000000, -0.0013968000000000 ] - [ -0.0006158000000000, -0.0008300900000000, 0.0002176900000000 ] - [ 0.0004071900000000, 0.0003506100000000, 0.0000937000000000 ] - [ -0.0001960300000000, -0.0011353900000000, 0.0005186300000000 ] - [ 0.0947124700000000, 0.0613731300000000, -0.0667758400000000 ] - [ -0.0005259400000000, -0.0006674500000000, 0.0007696900000000 ] - [ 0.0000131600000000, -0.0004687200000000, 0.0003130700000000 ] - [ 0.0004345600000000, 0.0002811800000000, -0.0008173600000000 ] - [ 0.0000369600000000, -0.0005075600000000, 0.0005413800000000 ] - [ -0.0006863800000000, 0.0000642000000000, -0.0000156100000000 ] - [ -0.0166982000000000, -0.0046479100000000, -0.0070237600000000 ] - [ 0.0008236500000000, -0.0001440700000000, 0.0007906000000000 ] - [ 0.0018262500000000, -0.0060683200000000, -0.0032123600000000 ] - [ -0.0002947100000000, 0.0007895700000000, 0.0006914200000000 ] - [ 0.0004283600000000, 0.0004426700000000, 0.0000576100000000 ] - [ 0.0004330600000000, 0.0022304100000000, 0.0014653400000000 ] - [ 0.0004672800000000, 0.0003368200000000, -0.0000193200000000 ] - [ 0.0003884000000000, 0.0024682900000000, -0.0006660400000000 ] - [ -0.0001374100000000, 0.0008044000000000, -0.0013612800000000 ] - [ -0.0001268800000000, 0.0005675300000000, 0.0000331600000000 ] - [ 0.0010947700000000, -0.0000950700000000, -0.0027516500000000 ] - [ 0.0001350000000000, -0.0004136600000000, 0.0006610300000000 ] - [ -0.0005356100000000, 0.0001445300000000, 0.0002285700000000 ] - [ -0.0004273500000000, -0.0013913100000000, -0.0015870700000000 ] - [ 0.0000618200000000, -0.0004900700000000, 0.0001306000000000 ] - [ -0.0013174000000000, 0.0019194200000000, -0.0020655800000000 ] - [ 0.0138228900000000, 0.0043392100000000, 0.0034289200000000 ] - [ -0.0000208200000000, -0.0003039900000000, 0.0004167700000000 ] - [ 0.0079406200000000, 0.0126353500000000, -0.0104948600000000 ] - [ -0.0002594100000000, 0.0007702200000000, 0.0003197400000000 ] - [ -0.0009762300000000, 0.0002374100000000, 0.0004655200000000 ] - [ 0.0028208400000000, 0.0003840900000000, 0.0000311200000000 ] - [ -0.0004809600000000, 0.0003050500000000, -0.0000422300000000 ] - [ 0.0032640800000000, -0.0049694500000000, -0.0005822600000000 ] - [ -0.0021606000000000, 0.0014588100000000, 0.0052325300000000 ] - [ 0.0000429000000000, -0.0002697400000000, -0.0006889200000000 ] - [ 0.0062370700000000, 0.0020448600000000, 0.0111636500000000 ] - [ 0.0001143900000000, 0.0003087700000000, -0.0009041200000000 ] - [ 0.0005783000000000, 0.0003888000000000, -0.0011668700000000 ] - [ 0.0014699400000000, 0.0019240700000000, 0.0016241900000000 ] - [ 0.0002824900000000, -0.0000475900000000, -0.0005871600000000 ] - [ -0.0025913800000000, -0.0024910200000000, 0.0040074600000000 ] - [ -0.0650835700000000, -0.0290107100000000, 0.0309778700000000 ] - [ 0.0000953100000000, 0.0000208200000000, -0.0008167800000000 ] - [ -0.0024912400000000, -0.0013789000000000, 0.0005437700000000 ] - [ -0.0009165200000000, 0.0018148000000000, -0.0010319500000000 ] - [ -0.0003405900000000, -0.0023581300000000, 0.0000969200000000 ] - [ -0.0000524300000000, -0.0000552300000000, -0.0000836400000000 ] - [ 0.0007542500000000, -0.0007015000000000, 0.0015113200000000 ] - [ -0.0005095200000000, -0.0008770900000000, -0.0011041100000000 ] - [ -0.0001015100000000, -0.0000544500000000, -0.0015045600000000 ] - [ -0.0381535400000000, -0.0280853900000000, 0.0191779200000000 ]- atom: 21 displacement: [ -0.0050000000437739, 0.0086602540125715, 0.0000000000000000 ] forces: - [ -0.0002048700000000, 0.0001009600000000, -0.0002135000000000 ] - [ -0.0000790900000000, 0.0001170300000000, 0.0002084700000000 ] - [ 0.0020010400000000, -0.0018107800000000, -0.0048272100000000 ] - [ -0.0002361700000000, -0.0002804400000000, -0.0000916500000000 ] - [ -0.0006960900000000, 0.0010013600000000, 0.0010580500000000 ] - [ -0.0001203700000000, 0.0003594900000000, -0.0000981600000000 ] - [ 0.0000913700000000, -0.0003526700000000, -0.0000559400000000 ] - [ -0.0002908000000000, -0.0001098800000000, -0.0002268200000000 ] - [ 0.0002242200000000, 0.0001182700000000, -0.0001978500000000 ] - [ 0.0002386700000000, 0.0001160100000000, 0.0001671400000000 ] - [ 0.0003918100000000, 0.0004528200000000, 0.0001265000000000 ] - [ 0.0003186800000000, -0.0000643200000000, -0.0000571200000000 ] - [ 0.0005781100000000, -0.0010839800000000, -0.0003638600000000 ] - [ 0.0003829900000000, -0.0033164400000000, 0.0020164700000000 ] - [ -0.0053155600000000, 0.0031268300000000, 0.0023417200000000 ] - [ 0.0007484600000000, 0.0000325500000000, -0.0006591800000000 ] - [ 0.0004700800000000, 0.0035094200000000, 0.0010236300000000 ] - [ -0.0005841100000000, -0.0005950700000000, -0.0006031900000000 ] - [ 0.0009742600000000, 0.0012423100000000, -0.0003910000000000 ] - [ 0.0020111400000000, 0.0018746600000000, 0.0001915800000000 ] - [ -0.0066948700000000, -0.1448354200000000, 0.1435333800000000 ] - [ -0.0003697400000000, -0.0003432100000000, -0.0004618600000000 ] - [ -0.0000687000000000, -0.0004579200000000, 0.0001249900000000 ] - [ -0.0013788500000000, 0.0004791400000000, -0.0018268600000000 ] - [ 0.0010835600000000, 0.0009524900000000, -0.0026137300000000 ] - [ -0.0006135300000000, 0.0004453900000000, 0.0008038300000000 ] - [ 0.0015803100000000, -0.0020097400000000, 0.0020856000000000 ] - [ 0.0004256100000000, -0.0002084500000000, -0.0003934700000000 ] - [ 0.0009651900000000, 0.0147697000000000, 0.0062811100000000 ] - [ -0.0000331000000000, 0.0004823700000000, -0.0005143300000000 ] - [ -0.0010012000000000, -0.0001883900000000, -0.0020307800000000 ] - [ 0.0005305500000000, 0.0006852500000000, 0.0007250700000000 ] - [ 0.0006229900000000, 0.0007566400000000, -0.0013057400000000 ] - [ -0.0012604200000000, 0.0010324800000000, 0.0021330100000000 ] - [ -0.0000251800000000, 0.0002631800000000, 0.0021922500000000 ] - [ -0.0002375200000000, 0.0013036400000000, -0.0015054800000000 ] - [ 0.0005764400000000, -0.0003067800000000, 0.0000863700000000 ] - [ 0.0008256600000000, -0.0002013600000000, -0.0007463600000000 ] - [ -0.0009268700000000, 0.0001852400000000, -0.0014011100000000 ] - [ 0.0013052800000000, 0.0030584700000000, 0.0033035100000000 ] - [ 0.0003033000000000, -0.0007998700000000, -0.0008551400000000 ] - [ -0.0033343800000000, 0.0027795000000000, -0.0010371200000000 ] - [ 0.0024688800000000, -0.0080483600000000, 0.0045492400000000 ] - [ -0.0004593500000000, -0.0012374700000000, -0.0014140300000000 ] - [ -0.0072430600000000, 0.0321074800000000, -0.0263877200000000 ] - [ -0.0002244500000000, 0.0005256000000000, -0.0005203200000000 ] - [ -0.0009222300000000, -0.0001116000000000, -0.0003283900000000 ] - [ -0.0026030200000000, 0.0026259100000000, -0.0081550400000000 ] - [ -0.0004424000000000, 0.0008121800000000, 0.0020557600000000 ] - [ 0.0005331100000000, 0.0007366200000000, -0.0026599900000000 ] - [ 0.0058250500000000, -0.0045306000000000, -0.0100452200000000 ] - [ 0.0001901300000000, -0.0003824300000000, 0.0014602900000000 ] - [ -0.0004640600000000, -0.0017432300000000, -0.0015543600000000 ] - [ -0.0000318000000000, 0.0001241800000000, 0.0011304000000000 ] - [ -0.0006862700000000, -0.0009195800000000, 0.0021112200000000 ] - [ -0.0023400000000000, -0.0017149100000000, -0.0025915700000000 ] - [ 0.0001123900000000, 0.0003817000000000, 0.0008505600000000 ] - [ 0.0054089800000000, -0.0004800800000000, 0.0036669500000000 ] - [ -0.0026867100000000, 0.1039218800000000, -0.1089221600000000 ] - [ 0.0000773400000000, 0.0005039400000000, 0.0013626000000000 ] - [ -0.0003304200000000, 0.0014705100000000, 0.0000310300000000 ] - [ -0.0024963900000000, 0.0009974400000000, 0.0027324800000000 ] - [ 0.0043139100000000, -0.0098583800000000, -0.0063402000000000 ] - [ 0.0001268600000000, -0.0001994900000000, 0.0021755500000000 ] - [ 0.0038061600000000, -0.0084609600000000, 0.0053020100000000 ] - [ 0.0004463400000000, -0.0012131100000000, 0.0004932400000000 ] - [ -0.0001383100000000, 0.0000487000000000, 0.0005879500000000 ] - [ 0.0045809900000000, 0.0123635800000000, -0.0055155400000000 ]- atom: 21 displacement: [ 0.0050000000437739, -0.0086602540125715, 0.0000000000000000 ] forces: - [ -0.0004682900000000, 0.0000450700000000, 0.0002166800000000 ] - [ -0.0005922900000000, 0.0000296200000000, -0.0002089400000000 ] - [ -0.0025309900000000, 0.0013651100000000, 0.0048235800000000 ] - [ -0.0002205200000000, -0.0002261600000000, 0.0000909800000000 ] - [ 0.0004885800000000, -0.0003450600000000, -0.0010537900000000 ] - [ -0.0000887700000000, 0.0002897600000000, 0.0000975800000000 ] - [ 0.0001197400000000, -0.0002993000000000, 0.0000581100000000 ] - [ 0.0004986300000000, -0.0005399300000000, 0.0002233400000000 ] - [ 0.0002337500000000, 0.0003918300000000, 0.0002015000000000 ] - [ 0.0002200000000000, 0.0003918500000000, -0.0001681500000000 ] - [ 0.0002781500000000, -0.0006018300000000, -0.0001296500000000 ] - [ 0.0003534500000000, -0.0000817200000000, 0.0000565600000000 ] - [ 0.0000409100000000, -0.0003433800000000, 0.0003666600000000 ] - [ 0.0002567200000000, 0.0018684200000000, -0.0020267200000000 ] - [ 0.0069228100000000, -0.0032891000000000, -0.0023700200000000 ] - [ 0.0008095100000000, -0.0001992000000000, 0.0006404500000000 ] - [ -0.0014406900000000, -0.0048397500000000, -0.0010658000000000 ] - [ -0.0003406400000000, -0.0006647700000000, 0.0005842300000000 ] - [ -0.0000365000000000, 0.0000325100000000, 0.0004081100000000 ] - [ -0.0010607400000000, -0.0005912000000000, -0.0001941800000000 ] - [ 0.0067462800000000, 0.1447845300000000, -0.1459256200000000 ] - [ -0.0005759800000000, -0.0006981600000000, 0.0010436300000000 ] - [ 0.0005169700000000, -0.0009425600000000, 0.0004952500000000 ] - [ 0.0018049100000000, -0.0018223900000000, 0.0023945700000000 ] - [ -0.0025237600000000, -0.0006384100000000, 0.0032420500000000 ] - [ -0.0007665600000000, -0.0001459200000000, -0.0002212300000000 ] - [ -0.0002232500000000, 0.0016921800000000, -0.0015052100000000 ] - [ 0.0009580300000000, -0.0000871700000000, 0.0009822000000000 ] - [ -0.0013374900000000, -0.0132449500000000, -0.0056604300000000 ] - [ -0.0004016400000000, 0.0008647400000000, 0.0011021900000000 ] - [ 0.0019912500000000, 0.0012770700000000, 0.0026747300000000 ] - [ 0.0004163500000000, 0.0003568400000000, -0.0001509000000000 ] - [ 0.0003075000000000, 0.0002758400000000, 0.0007272900000000 ] - [ 0.0022125300000000, 0.0000119000000000, -0.0027399200000000 ] - [ -0.0004029500000000, 0.0010853700000000, -0.0027679500000000 ] - [ -0.0001988100000000, 0.0000688300000000, 0.0009013100000000 ] - [ 0.0008053900000000, -0.0000012000000000, -0.0006806700000000 ] - [ 0.0005794500000000, -0.0001019900000000, 0.0001419300000000 ] - [ -0.0004351600000000, 0.0001070300000000, 0.0008264200000000 ] - [ -0.0026961400000000, -0.0027793300000000, -0.0039059400000000 ] - [ 0.0001258800000000, -0.0005309100000000, 0.0002817900000000 ] - [ 0.0037236500000000, -0.0040886200000000, 0.0004137100000000 ] - [ -0.0034639100000000, 0.0070290400000000, -0.0053258500000000 ] - [ -0.0005018900000000, 0.0001746400000000, 0.0008056500000000 ] - [ 0.0067408700000000, -0.0312593700000000, 0.0269019400000000 ] - [ -0.0004067500000000, 0.0008966500000000, 0.0005023400000000 ] - [ -0.0006528600000000, 0.0002723000000000, 0.0003338600000000 ] - [ 0.0009959800000000, -0.0024172300000000, 0.0080575100000000 ] - [ 0.0001385000000000, -0.0011117300000000, -0.0020600500000000 ] - [ -0.0008490400000000, -0.0010252700000000, 0.0026845000000000 ] - [ -0.0057991200000000, 0.0040869600000000, 0.0099918900000000 ] - [ -0.0001333000000000, -0.0000302300000000, -0.0014559100000000 ] - [ 0.0000865300000000, 0.0019358600000000, 0.0015670800000000 ] - [ -0.0003712600000000, 0.0000322000000000, -0.0011262900000000 ] - [ 0.0010878900000000, 0.0007628100000000, -0.0021046900000000 ] - [ 0.0027441400000000, 0.0015498200000000, 0.0026040700000000 ] - [ -0.0001782000000000, 0.0000396700000000, -0.0008426200000000 ] - [ -0.0054514100000000, 0.0008895400000000, -0.0036261400000000 ] - [ 0.0019138000000000, -0.1041580500000000, 0.1116783700000000 ] - [ 0.0002431600000000, -0.0002314400000000, -0.0013542700000000 ] - [ 0.0003822400000000, -0.0014182600000000, 0.0013713100000000 ] - [ 0.0024883500000000, -0.0010063200000000, -0.0013615600000000 ] - [ -0.0043030400000000, 0.0098837100000000, 0.0077057600000000 ] - [ -0.0001240100000000, 0.0002164400000000, -0.0007973000000000 ] - [ -0.0038015200000000, 0.0085112100000000, -0.0067009600000000 ] - [ -0.0004430900000000, 0.0012231800000000, -0.0018674300000000 ] - [ 0.0001395600000000, -0.0000606500000000, -0.0019325500000000 ] - [ -0.0045509500000000, -0.0126209200000000, 0.0041316000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003197400000000, 0.0000393000000000, 0.0002821200000000 ] - [ -0.0005581100000000, -0.0000606100000000, -0.0001274100000000 ] - [ -0.0009007800000000, -0.0083837500000000, 0.0079973000000000 ] - [ -0.0002092500000000, -0.0001958400000000, 0.0003837100000000 ] - [ 0.0003982800000000, -0.0003868400000000, -0.0012310900000000 ] - [ -0.0000862800000000, 0.0003021000000000, 0.0003312900000000 ] - [ 0.0000124100000000, -0.0000549900000000, 0.0001665100000000 ] - [ 0.0007706400000000, -0.0009802900000000, 0.0001970700000000 ] - [ 0.0004044400000000, 0.0001241800000000, 0.0002055200000000 ] - [ -0.0004948600000000, 0.0010447500000000, -0.0003116200000000 ] - [ 0.0001976800000000, -0.0003916900000000, -0.0010611000000000 ] - [ 0.0003209300000000, -0.0000853700000000, 0.0003267500000000 ] - [ 0.0023055400000000, -0.0014702900000000, 0.0036163000000000 ] - [ -0.0109015700000000, 0.0054127100000000, 0.0123879900000000 ] - [ 0.0035888700000000, -0.0014237600000000, -0.0037146700000000 ] - [ 0.0008253500000000, -0.0001143100000000, 0.0024608600000000 ] - [ -0.0019935800000000, -0.0042527700000000, -0.0037868000000000 ] - [ -0.0004963800000000, -0.0008527400000000, 0.0023766200000000 ] - [ 0.0002995400000000, 0.0002470000000000, 0.0015949200000000 ] - [ -0.0008101600000000, -0.0010036000000000, -0.0003201700000000 ] - [ 0.0686856100000000, 0.2112727900000000, -0.3605121100000000 ] - [ -0.0009670100000000, -0.0016752600000000, 0.0038475400000000 ] - [ -0.0002951500000000, -0.0000144600000000, 0.0009940800000000 ] - [ 0.0031460600000000, -0.0026535700000000, 0.0034291600000000 ] - [ -0.0016964000000000, -0.0017181400000000, 0.0034195600000000 ] - [ -0.0008979800000000, 0.0000479300000000, 0.0010057300000000 ] - [ -0.0088593600000000, -0.0015784800000000, -0.0104644300000000 ] - [ 0.0019112300000000, 0.0000791000000000, 0.0035348300000000 ] - [ 0.0015768400000000, -0.0088727400000000, -0.0104381500000000 ] - [ -0.0009024000000000, 0.0016604600000000, 0.0035375100000000 ] - [ 0.0016443900000000, 0.0006997800000000, 0.0021541700000000 ] - [ 0.0002439800000000, 0.0031030600000000, 0.0021585400000000 ] - [ 0.0002021200000000, -0.0008086900000000, 0.0026055700000000 ] - [ 0.0008630400000000, 0.0035630900000000, -0.0046727100000000 ] - [ -0.0006003400000000, 0.0037811100000000, -0.0042679100000000 ] - [ 0.0002149500000000, -0.0006833900000000, 0.0031636800000000 ] - [ 0.0042705900000000, 0.0006520200000000, -0.0042687800000000 ] - [ -0.0008252900000000, -0.0006447500000000, 0.0031655000000000 ] - [ 0.0002948800000000, 0.0002331700000000, 0.0027920500000000 ] - [ -0.0017477400000000, 0.0015958400000000, -0.0035719800000000 ] - [ -0.0008946700000000, 0.0005650800000000, 0.0027934500000000 ] - [ 0.0038191200000000, -0.0042702500000000, -0.0035720000000000 ] - [ 0.0033014400000000, -0.0040950500000000, 0.0352575700000000 ] - [ 0.0002397300000000, 0.0011602500000000, 0.0039164200000000 ] - [ 0.0076759600000000, -0.0184616700000000, 0.0026823000000000 ] - [ -0.0003962400000000, 0.0010079800000000, 0.0023486300000000 ] - [ -0.0014098900000000, 0.0013881700000000, 0.0033307800000000 ] - [ 0.0047190600000000, -0.0063835500000000, 0.0119808300000000 ] - [ -0.0015598800000000, 0.0014821700000000, -0.0038801200000000 ] - [ 0.0060468400000000, -0.0100057900000000, 0.0022887800000000 ] - [ -0.0034831700000000, 0.0008703600000000, 0.0133060900000000 ] - [ -0.0000722500000000, -0.0001008800000000, -0.0053846700000000 ] - [ 0.0018682300000000, 0.0013602800000000, 0.0124885500000000 ] - [ -0.0000987900000000, 0.0002280900000000, -0.0052923800000000 ] - [ 0.0010934000000000, 0.0009094000000000, -0.0051546400000000 ] - [ 0.0010022100000000, 0.0007123500000000, 0.0005480000000000 ] - [ 0.0024769600000000, -0.0015576000000000, -0.0046610800000000 ] - [ -0.0112347500000000, 0.0034977200000000, -0.0015620300000000 ] - [ -0.0412955600000000, -0.1509706100000000, 0.2843931100000000 ] - [ 0.0001960100000000, -0.0004519300000000, -0.0059225800000000 ] - [ -0.0100739200000000, -0.0104090700000000, -0.0060402600000000 ] - [ 0.0023719800000000, 0.0021598900000000, -0.0069975200000000 ] - [ -0.0019935900000000, 0.0044575200000000, 0.0150289800000000 ] - [ -0.0000048000000000, -0.0000313700000000, -0.0051094300000000 ] - [ -0.0023216900000000, 0.0060063800000000, -0.0026464900000000 ] - [ -0.0010020400000000, 0.0005763500000000, -0.0058408500000000 ] - [ -0.0004450000000000, -0.0004772000000000, -0.0069476400000000 ] - [ -0.0171397100000000, -0.0147191200000000, 0.0192622000000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003535900000000, 0.0001100100000000, -0.0002802100000000 ] - [ -0.0001154500000000, 0.0002104300000000, 0.0001300400000000 ] - [ 0.0003144300000000, 0.0077037200000000, -0.0079656200000000 ] - [ -0.0002516000000000, -0.0003114600000000, -0.0003836200000000 ] - [ -0.0006030100000000, 0.0010404400000000, 0.0012245400000000 ] - [ -0.0001218500000000, 0.0003506100000000, -0.0003310600000000 ] - [ 0.0001952800000000, -0.0005963400000000, -0.0001646200000000 ] - [ -0.0005680700000000, 0.0003318400000000, -0.0002022700000000 ] - [ 0.0000590000000000, 0.0003815600000000, -0.0002044300000000 ] - [ 0.0009614000000000, -0.0005395700000000, 0.0003158600000000 ] - [ 0.0004792900000000, 0.0002370600000000, 0.0010523200000000 ] - [ 0.0003528200000000, -0.0000633000000000, -0.0003265800000000 ] - [ -0.0016493400000000, 0.0000258000000000, -0.0035726200000000 ] - [ 0.0116822400000000, -0.0069147200000000, -0.0125452400000000 ] - [ -0.0020193800000000, 0.0012430700000000, 0.0036781700000000 ] - [ 0.0007556900000000, -0.0000519700000000, -0.0024749600000000 ] - [ 0.0010560700000000, 0.0029631000000000, 0.0037426800000000 ] - [ -0.0004391100000000, -0.0004296300000000, -0.0023905400000000 ] - [ 0.0006360200000000, 0.0010305900000000, -0.0015737900000000 ] - [ 0.0017446400000000, 0.0022798400000000, 0.0003523400000000 ] - [ -0.0684118000000000, -0.2022767500000000, 0.3469437200000000 ] - [ 0.0000092300000000, 0.0006277200000000, -0.0032685500000000 ] - [ 0.0007222500000000, -0.0013533800000000, -0.0004216400000000 ] - [ -0.0027176600000000, 0.0012819600000000, -0.0028380200000000 ] - [ 0.0002918700000000, 0.0020219600000000, -0.0028428700000000 ] - [ -0.0005210400000000, 0.0002610600000000, -0.0004038900000000 ] - [ 0.0101345300000000, 0.0012344600000000, 0.0109975900000000 ] - [ -0.0005197900000000, -0.0003822600000000, -0.0029548900000000 ] - [ -0.0020036100000000, 0.0101869400000000, 0.0110167900000000 ] - [ 0.0004690900000000, -0.0003008000000000, -0.0029530200000000 ] - [ -0.0006750600000000, 0.0003569100000000, -0.0015780500000000 ] - [ 0.0007328800000000, -0.0020532100000000, -0.0015745800000000 ] - [ 0.0007502700000000, 0.0018440100000000, -0.0031741300000000 ] - [ 0.0000845000000000, -0.0025263200000000, 0.0041177400000000 ] - [ 0.0001543200000000, -0.0023825700000000, 0.0036455600000000 ] - [ -0.0006487900000000, 0.0020537100000000, -0.0037434000000000 ] - [ -0.0028263400000000, -0.0009592300000000, 0.0036363200000000 ] - [ 0.0022278600000000, 0.0003408600000000, -0.0037457300000000 ] - [ -0.0016764500000000, 0.0000704800000000, -0.0033576500000000 ] - [ 0.0003656200000000, -0.0012871000000000, 0.0030218700000000 ] - [ 0.0013176400000000, -0.0019089500000000, -0.0033541200000000 ] - [ -0.0034019600000000, 0.0029318500000000, 0.0030228900000000 ] - [ -0.0043001000000000, 0.0029069200000000, -0.0348948100000000 ] - [ -0.0012041200000000, -0.0022170800000000, -0.0044947500000000 ] - [ -0.0083320100000000, 0.0198334900000000, -0.0028138800000000 ] - [ -0.0002496400000000, 0.0004313700000000, -0.0023637200000000 ] - [ -0.0001791700000000, -0.0012105600000000, -0.0032887700000000 ] - [ -0.0063560400000000, 0.0066626900000000, -0.0121514400000000 ] - [ 0.0012313800000000, -0.0017315900000000, 0.0039003900000000 ] - [ -0.0063766100000000, 0.0097714700000000, -0.0023220900000000 ] - [ 0.0035343500000000, -0.0012354800000000, -0.0132317800000000 ] - [ 0.0001252000000000, -0.0003080400000000, 0.0053663500000000 ] - [ -0.0022365200000000, -0.0011785100000000, -0.0123728800000000 ] - [ -0.0003015800000000, -0.0000709000000000, 0.0052765900000000 ] - [ -0.0006939500000000, -0.0010623900000000, 0.0051654900000000 ] - [ -0.0006110600000000, -0.0008652800000000, -0.0005779900000000 ] - [ -0.0024985400000000, 0.0019472600000000, 0.0046658800000000 ] - [ 0.0112208800000000, -0.0031174500000000, 0.0015446500000000 ] - [ 0.0397200000000000, 0.1406591400000000, -0.2706291700000000 ] - [ 0.0001230100000000, 0.0007241600000000, 0.0059077600000000 ] - [ 0.0099857000000000, 0.0103075400000000, 0.0074087700000000 ] - [ -0.0023826200000000, -0.0021836000000000, 0.0083636500000000 ] - [ 0.0020049500000000, -0.0044545800000000, -0.0136702900000000 ] - [ 0.0000085200000000, 0.0000462900000000, 0.0064744800000000 ] - [ 0.0023260700000000, -0.0060085500000000, 0.0013339400000000 ] - [ 0.0010083400000000, -0.0005636000000000, 0.0044528900000000 ] - [ 0.0004378900000000, 0.0004581600000000, 0.0055732500000000 ] - [ 0.0180226300000000, 0.0156766800000000, -0.0208949000000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000503818, 0.0000000000000000 ] forces: - [ 0.0007315200000000, 0.0006757200000000, 0.0000000000000000 ] - [ -0.0003402800000000, 0.0000701100000000, 0.0000000000000000 ] - [ -0.0002819000000000, -0.0007158500000000, -0.0005235200000000 ] - [ -0.0002819000000000, -0.0007158500000000, 0.0005235200000000 ] - [ -0.0001169100000000, 0.0004608300000000, -0.0002542200000000 ] - [ -0.0001169100000000, 0.0004608300000000, 0.0002542200000000 ] - [ 0.0005475400000000, -0.0012707600000000, 0.0000000000000000 ] - [ 0.0000985900000000, -0.0003044400000000, 0.0000000000000000 ] - [ 0.1862202900000000, 0.0625279800000000, 0.0000000000000000 ] - [ 0.0002452300000000, 0.0002440200000000, 0.0000000000000000 ] - [ 0.0007339200000000, -0.0001912100000000, -0.0003031200000000 ] - [ 0.0007339200000000, -0.0001912100000000, 0.0003031200000000 ] - [ 0.1489681900000000, -0.1098656100000000, 0.0000000000000000 ] - [ 0.0004898300000000, -0.0008150500000000, 0.0000000000000000 ] - [ -0.0001253600000000, -0.0000906000000000, 0.0005539100000000 ] - [ -0.0001253600000000, -0.0000906000000000, -0.0005539100000000 ] - [ -0.0002077000000000, -0.0008225400000000, -0.0001200800000000 ] - [ -0.0002077000000000, -0.0008225400000000, 0.0001200800000000 ] - [ 0.0044555400000000, 0.0154444400000000, 0.0000000000000000 ] - [ 0.0004362000000000, 0.0006026400000000, 0.0000000000000000 ] - [ -0.0001571400000000, -0.0006801000000000, -0.0010940000000000 ] - [ -0.0039080300000000, -0.0017168500000000, 0.0064891900000000 ] - [ -0.0012412000000000, -0.0015726000000000, 0.0002161500000000 ] - [ 0.0001750400000000, -0.0005987200000000, 0.0002143700000000 ] - [ -0.0018441900000000, -0.0001066000000000, -0.0005430100000000 ] - [ -0.0007176700000000, 0.0000775200000000, 0.0003305800000000 ] - [ 0.0009871000000000, -0.0000583800000000, 0.0005629400000000 ] - [ 0.0064348700000000, -0.0010104200000000, 0.0030487500000000 ] - [ -0.0005046600000000, 0.0010980700000000, 0.0007005500000000 ] - [ -0.0003602800000000, 0.0020365300000000, 0.0005725900000000 ] - [ 0.0663845900000000, 0.0362521600000000, 0.0415607000000000 ] - [ 0.0005356500000000, 0.0004656800000000, 0.0002515300000000 ] - [ 0.0663845900000000, 0.0362521600000000, -0.0415607000000000 ] - [ 0.0005356500000000, 0.0004656800000000, -0.0002515300000000 ] - [ -0.0003602800000000, 0.0020365300000000, -0.0005725900000000 ] - [ -0.0005046600000000, 0.0010980700000000, -0.0007005500000000 ] - [ 0.0064348700000000, -0.0010104200000000, -0.0030487500000000 ] - [ 0.0009871000000000, -0.0000583800000000, -0.0005629400000000 ] - [ -0.0018441900000000, -0.0001066000000000, 0.0005430100000000 ] - [ -0.0007176700000000, 0.0000775200000000, -0.0003305800000000 ] - [ -0.0012412000000000, -0.0015726000000000, -0.0002161500000000 ] - [ 0.0001750400000000, -0.0005987200000000, -0.0002143700000000 ] - [ -0.0039080300000000, -0.0017168500000000, -0.0064891900000000 ] - [ -0.0001571400000000, -0.0006801000000000, 0.0010940000000000 ] - [ 0.0014808700000000, -0.0016974600000000, 0.0010251100000000 ] - [ 0.0014808700000000, -0.0016974600000000, -0.0010251100000000 ] - [ -0.0115544200000000, 0.0011885900000000, 0.0000000000000000 ] - [ -0.0008314800000000, 0.0001976000000000, 0.0000000000000000 ] - [ -0.4876288200000000, -0.0058185100000000, 0.0000000000000000 ] - [ -0.0002943800000000, 0.0000125400000000, 0.0000000000000000 ] - [ 0.0003250100000000, -0.0009070700000000, 0.0000303400000000 ] - [ 0.0003250100000000, -0.0009070700000000, -0.0000303400000000 ] - [ -0.0001826400000000, 0.0006112100000000, -0.0012918600000000 ] - [ -0.0001826400000000, 0.0006112100000000, 0.0012918600000000 ] - [ 0.0102412900000000, -0.0062257700000000, 0.0000000000000000 ] - [ 0.0003252800000000, 0.0000323200000000, 0.0000000000000000 ] - [ 0.0097301900000000, 0.0064353200000000, 0.0000000000000000 ] - [ 0.0001433600000000, 0.0000681600000000, 0.0000000000000000 ] - [ -0.0002506400000000, 0.0038779000000000, 0.0052943500000000 ] - [ -0.0002506400000000, 0.0038779000000000, -0.0052943500000000 ] - [ 0.0047354300000000, -0.0197446300000000, 0.0166230100000000 ] - [ -0.0003861200000000, -0.0005416800000000, 0.0005919000000000 ] - [ -0.0002565300000000, 0.0002497500000000, 0.0005246000000000 ] - [ -0.0022433600000000, 0.0037253900000000, -0.0023595500000000 ] - [ -0.0022433600000000, 0.0037253900000000, 0.0023595500000000 ] - [ -0.0002565300000000, 0.0002497500000000, -0.0005246000000000 ] - [ 0.0047354300000000, -0.0197446300000000, -0.0166230100000000 ] - [ -0.0003861200000000, -0.0005416800000000, -0.0005919000000000 ]- atom: 49 displacement: [ -0.0100000000000000, -0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0014560700000000, -0.0004775900000000, 0.0000000000000000 ] - [ -0.0003310700000000, 0.0000779300000000, 0.0000000000000000 ] - [ -0.0001782500000000, 0.0002114400000000, 0.0005258100000000 ] - [ -0.0001782500000000, 0.0002114400000000, -0.0005258100000000 ] - [ -0.0000899500000000, 0.0001898200000000, 0.0002554900000000 ] - [ -0.0000899500000000, 0.0001898200000000, -0.0002554900000000 ] - [ -0.0003522900000000, 0.0006224500000000, 0.0000000000000000 ] - [ 0.0001091800000000, -0.0003457500000000, 0.0000000000000000 ] - [ -0.1770320500000000, -0.0578477100000000, 0.0000000000000000 ] - [ 0.0002138400000000, 0.0002616600000000, 0.0000000000000000 ] - [ -0.0000629800000000, 0.0000445700000000, 0.0003026800000000 ] - [ -0.0000629800000000, 0.0000445700000000, -0.0003026800000000 ] - [ -0.1518500400000000, 0.1147467800000000, 0.0000000000000000 ] - [ 0.0001527100000000, -0.0006353600000000, 0.0000000000000000 ] - [ 0.0017487700000000, -0.0000920800000000, -0.0005947900000000 ] - [ 0.0017487700000000, -0.0000920800000000, 0.0005947900000000 ] - [ -0.0007400100000000, -0.0004602500000000, 0.0001082700000000 ] - [ -0.0007400100000000, -0.0004602500000000, -0.0001082700000000 ] - [ -0.0034690200000000, -0.0140856700000000, 0.0000000000000000 ] - [ 0.0005085200000000, 0.0006869100000000, 0.0000000000000000 ] - [ -0.0008026100000000, -0.0003798800000000, 0.0017066600000000 ] - [ 0.0029585100000000, 0.0006495900000000, -0.0059300800000000 ] - [ 0.0016802400000000, 0.0002003500000000, 0.0003788200000000 ] - [ 0.0002654900000000, -0.0007598000000000, 0.0003840300000000 ] - [ 0.0004541300000000, 0.0004623700000000, 0.0011587300000000 ] - [ -0.0006763600000000, 0.0002201100000000, 0.0002648400000000 ] - [ 0.0004084600000000, -0.0002385400000000, 0.0000250400000000 ] - [ -0.0050471600000000, 0.0007190400000000, -0.0024461200000000 ] - [ 0.0000674400000000, 0.0002623100000000, -0.0001034100000000 ] - [ -0.0000766000000000, -0.0006732000000000, 0.0000160600000000 ] - [ -0.0645712600000000, -0.0340094600000000, -0.0393960400000000 ] - [ 0.0004139400000000, 0.0005873800000000, 0.0003429300000000 ] - [ -0.0645712600000000, -0.0340094600000000, 0.0393960400000000 ] - [ 0.0004139400000000, 0.0005873800000000, -0.0003429300000000 ] - [ -0.0000766000000000, -0.0006732000000000, -0.0000160600000000 ] - [ 0.0000674400000000, 0.0002623100000000, 0.0001034100000000 ] - [ -0.0050471600000000, 0.0007190400000000, 0.0024461200000000 ] - [ 0.0004084600000000, -0.0002385400000000, -0.0000250400000000 ] - [ 0.0004541300000000, 0.0004623700000000, -0.0011587300000000 ] - [ -0.0006763600000000, 0.0002201100000000, -0.0002648400000000 ] - [ 0.0016802400000000, 0.0002003500000000, -0.0003788200000000 ] - [ 0.0002654900000000, -0.0007598000000000, -0.0003840300000000 ] - [ 0.0029585100000000, 0.0006495900000000, 0.0059300800000000 ] - [ -0.0008026100000000, -0.0003798800000000, -0.0017066600000000 ] - [ -0.0021420800000000, 0.0031751600000000, -0.0010382100000000 ] - [ -0.0021420800000000, 0.0031751600000000, 0.0010382100000000 ] - [ 0.0099984900000000, -0.0010107700000000, 0.0000000000000000 ] - [ -0.0007607300000000, -0.0000294600000000, 0.0000000000000000 ] - [ 0.4804524700000000, -0.0073457500000000, 0.0000000000000000 ] - [ -0.0000412800000000, -0.0002828000000000, 0.0000000000000000 ] - [ -0.0002957200000000, 0.0004899700000000, -0.0000422800000000 ] - [ -0.0002957200000000, 0.0004899700000000, 0.0000422800000000 ] - [ -0.0002300100000000, -0.0004561600000000, 0.0013113600000000 ] - [ -0.0002300100000000, -0.0004561600000000, -0.0013113600000000 ] - [ -0.0099067700000000, 0.0059545500000000, 0.0000000000000000 ] - [ 0.0000806500000000, -0.0002048600000000, 0.0000000000000000 ] - [ -0.0098684000000000, -0.0060615400000000, 0.0000000000000000 ] - [ -0.0001917400000000, 0.0003574500000000, 0.0000000000000000 ] - [ 0.0005809900000000, -0.0036201100000000, -0.0053412900000000 ] - [ 0.0005809900000000, -0.0036201100000000, 0.0053412900000000 ] - [ -0.0047075400000000, 0.0198755800000000, -0.0153151000000000 ] - [ 0.0003918500000000, 0.0005305500000000, 0.0007859100000000 ] - [ 0.0002640300000000, -0.0002431800000000, 0.0008526300000000 ] - [ 0.0022584900000000, -0.0038758200000000, 0.0038394200000000 ] - [ 0.0022584900000000, -0.0038758200000000, -0.0038394200000000 ] - [ 0.0002640300000000, -0.0002431800000000, -0.0008526300000000 ] - [ -0.0047075400000000, 0.0198755800000000, 0.0153151000000000 ] - [ 0.0003918500000000, 0.0005305500000000, -0.0007859100000000 ]- atom: 49 displacement: [ -0.0050000000437739, 0.0086602540125715, 0.0000000000000000 ] forces: - [ -0.0016267100000000, -0.0019247300000000, 0.0000000000000000 ] - [ -0.0003469900000000, 0.0000469600000000, 0.0000000000000000 ] - [ -0.0004548200000000, 0.0007309300000000, 0.0008753000000000 ] - [ -0.0004548200000000, 0.0007309300000000, -0.0008753000000000 ] - [ 0.0001044900000000, -0.0001881200000000, 0.0001511500000000 ] - [ 0.0001044900000000, -0.0001881200000000, -0.0001511500000000 ] - [ 0.0008217100000000, -0.0007051400000000, 0.0000000000000000 ] - [ 0.0001189600000000, -0.0003815200000000, 0.0000000000000000 ] - [ -0.0399074400000000, 0.0142759800000000, 0.0000000000000000 ] - [ 0.0002467000000000, 0.0003472000000000, 0.0000000000000000 ] - [ -0.0004101600000000, -0.0001916500000000, 0.0008159700000000 ] - [ -0.0004101600000000, -0.0001916500000000, -0.0008159700000000 ] - [ -0.1797508600000000, 0.2169947400000000, 0.0000000000000000 ] - [ 0.0000658400000000, -0.0001465800000000, 0.0000000000000000 ] - [ 0.0021923300000000, -0.0015760000000000, -0.0027459000000000 ] - [ 0.0021923300000000, -0.0015760000000000, 0.0027459000000000 ] - [ -0.0029479800000000, -0.0038347600000000, 0.0008441000000000 ] - [ -0.0029479800000000, -0.0038347600000000, -0.0008441000000000 ] - [ -0.0063303800000000, -0.0218728600000000, 0.0000000000000000 ] - [ 0.0005114400000000, 0.0002744000000000, 0.0000000000000000 ] - [ -0.0010236900000000, 0.0003003700000000, 0.0023797800000000 ] - [ 0.0054328100000000, 0.0033754100000000, -0.0114069700000000 ] - [ 0.0019524100000000, -0.0074069100000000, 0.0024117200000000 ] - [ 0.0000948300000000, -0.0010384700000000, 0.0004771700000000 ] - [ -0.0087470600000000, -0.0019352400000000, 0.0038037300000000 ] - [ -0.0008557600000000, 0.0000538600000000, 0.0003995700000000 ] - [ 0.0008613100000000, -0.0004197600000000, 0.0027781900000000 ] - [ -0.0073098500000000, -0.0018143800000000, -0.0109684200000000 ] - [ 0.0009627500000000, -0.0006915600000000, -0.0010109600000000 ] - [ 0.0024675500000000, -0.0036091900000000, -0.0008151200000000 ] - [ -0.0071589200000000, 0.1015354300000000, 0.1049047200000000 ] - [ 0.0005591300000000, 0.0009898100000000, 0.0008269100000000 ] - [ -0.0071589200000000, 0.1015354300000000, -0.1049047200000000 ] - [ 0.0005591300000000, 0.0009898100000000, -0.0008269100000000 ] - [ 0.0024675500000000, -0.0036091900000000, 0.0008151200000000 ] - [ 0.0009627500000000, -0.0006915600000000, 0.0010109600000000 ] - [ -0.0073098500000000, -0.0018143800000000, 0.0109684200000000 ] - [ 0.0008613100000000, -0.0004197600000000, -0.0027781900000000 ] - [ -0.0087470600000000, -0.0019352400000000, -0.0038037300000000 ] - [ -0.0008557600000000, 0.0000538600000000, -0.0003995700000000 ] - [ 0.0019524100000000, -0.0074069100000000, -0.0024117200000000 ] - [ 0.0000948300000000, -0.0010384700000000, -0.0004771700000000 ] - [ 0.0054328100000000, 0.0033754100000000, 0.0114069700000000 ] - [ -0.0010236900000000, 0.0003003700000000, -0.0023797800000000 ] - [ -0.0055091300000000, 0.0054184600000000, -0.0041738100000000 ] - [ -0.0055091300000000, 0.0054184600000000, 0.0041738100000000 ] - [ 0.0160131200000000, -0.0083258500000000, 0.0000000000000000 ] - [ -0.0007857200000000, -0.0001291600000000, 0.0000000000000000 ] - [ 0.2509543700000000, -0.5025510399999999, 0.0000000000000000 ] - [ 0.0000285200000000, -0.0013301700000000, 0.0000000000000000 ] - [ -0.0044490100000000, 0.0029230100000000, 0.0025147800000000 ] - [ -0.0044490100000000, 0.0029230100000000, -0.0025147800000000 ] - [ 0.0039558200000000, 0.0028336200000000, -0.0061005000000000 ] - [ 0.0039558200000000, 0.0028336200000000, 0.0061005000000000 ] - [ 0.0041166900000000, 0.0134918300000000, 0.0000000000000000 ] - [ 0.0001962000000000, 0.0001116500000000, 0.0000000000000000 ] - [ -0.0137201800000000, 0.0078218800000000, 0.0000000000000000 ] - [ -0.0001871900000000, 0.0004883700000000, 0.0000000000000000 ] - [ 0.0036256500000000, -0.0093750800000000, -0.0079969200000000 ] - [ 0.0036256500000000, -0.0093750800000000, 0.0079969200000000 ] - [ -0.0153017100000000, 0.0382192300000000, -0.0291573500000000 ] - [ -0.0006475600000000, 0.0012367500000000, 0.0012698600000000 ] - [ 0.0014489800000000, 0.0009588000000000, 0.0020680500000000 ] - [ 0.0159485500000000, 0.0152624300000000, -0.0147448100000000 ] - [ 0.0159485500000000, 0.0152624300000000, 0.0147448100000000 ] - [ 0.0014489800000000, 0.0009588000000000, -0.0020680500000000 ] - [ -0.0153017100000000, 0.0382192300000000, 0.0291573500000000 ] - [ -0.0006475600000000, 0.0012367500000000, -0.0012698600000000 ]- atom: 49 displacement: [ 0.0050000000437739, -0.0086602540125715, 0.0000000000000000 ] forces: - [ 0.0009338500000000, 0.0020852100000000, 0.0000000000000000 ] - [ -0.0003254000000000, 0.0001036700000000, 0.0000000000000000 ] - [ -0.0000120900000000, -0.0012322400000000, -0.0008720800000000 ] - [ -0.0000120900000000, -0.0012322400000000, 0.0008720800000000 ] - [ -0.0003083200000000, 0.0008400200000000, -0.0001482700000000 ] - [ -0.0003083200000000, 0.0008400200000000, 0.0001482700000000 ] - [ -0.0006126200000000, 0.0000398900000000, 0.0000000000000000 ] - [ 0.0000868700000000, -0.0002706900000000, 0.0000000000000000 ] - [ 0.0393938100000000, -0.0137151200000000, 0.0000000000000000 ] - [ 0.0002154900000000, 0.0001581900000000, 0.0000000000000000 ] - [ 0.0010818300000000, 0.0000389400000000, -0.0008143800000000 ] - [ 0.0010818300000000, 0.0000389400000000, 0.0008143800000000 ] - [ 0.1673548600000000, -0.2026645000000000, 0.0000000000000000 ] - [ 0.0005685900000000, -0.0012728900000000, 0.0000000000000000 ] - [ -0.0005754800000000, 0.0013859400000000, 0.0027326600000000 ] - [ -0.0005754800000000, 0.0013859400000000, -0.0027326600000000 ] - [ 0.0020037200000000, 0.0025416000000000, -0.0008263100000000 ] - [ 0.0020037200000000, 0.0025416000000000, 0.0008263100000000 ] - [ 0.0072688300000000, 0.0230964200000000, 0.0000000000000000 ] - [ 0.0004115000000000, 0.0009886000000000, 0.0000000000000000 ] - [ 0.0000675300000000, -0.0013398900000000, -0.0017910300000000 ] - [ -0.0063965800000000, -0.0044261800000000, 0.0119460000000000 ] - [ -0.0015023800000000, 0.0060090300000000, -0.0018182900000000 ] - [ 0.0003479800000000, -0.0003446800000000, 0.0001191800000000 ] - [ 0.0072762700000000, 0.0022282900000000, -0.0031967300000000 ] - [ -0.0005636800000000, 0.0002499800000000, 0.0002007500000000 ] - [ 0.0005312000000000, 0.0001186000000000, -0.0021888400000000 ] - [ 0.0086910000000000, 0.0014950900000000, 0.0114994800000000 ] - [ -0.0013922200000000, 0.0020462200000000, 0.0015984500000000 ] - [ -0.0029053200000000, 0.0049790800000000, 0.0013730600000000 ] - [ 0.0070502300000000, -0.1009908400000000, -0.1069856400000000 ] - [ 0.0004139800000000, 0.0000801500000000, -0.0002274700000000 ] - [ 0.0070502300000000, -0.1009908400000000, 0.1069856400000000 ] - [ 0.0004139800000000, 0.0000801500000000, 0.0002274700000000 ] - [ -0.0029053200000000, 0.0049790800000000, -0.0013730600000000 ] - [ -0.0013922200000000, 0.0020462200000000, -0.0015984500000000 ] - [ 0.0086910000000000, 0.0014950900000000, -0.0114994800000000 ] - [ 0.0005312000000000, 0.0001186000000000, 0.0021888400000000 ] - [ 0.0072762700000000, 0.0022282900000000, 0.0031967300000000 ] - [ -0.0005636800000000, 0.0002499800000000, -0.0002007500000000 ] - [ -0.0015023800000000, 0.0060090300000000, 0.0018182900000000 ] - [ 0.0003479800000000, -0.0003446800000000, -0.0001191800000000 ] - [ -0.0063965800000000, -0.0044261800000000, -0.0119460000000000 ] - [ 0.0000675300000000, -0.0013398900000000, 0.0017910300000000 ] - [ 0.0048275100000000, -0.0039374000000000, 0.0041338200000000 ] - [ 0.0048275100000000, -0.0039374000000000, -0.0041338200000000 ] - [ -0.0176772100000000, 0.0085774400000000, 0.0000000000000000 ] - [ -0.0007742500000000, 0.0002927200000000, 0.0000000000000000 ] - [ -0.2345721700000000, 0.4868227400000000, 0.0000000000000000 ] - [ -0.0003503500000000, 0.0010531400000000, 0.0000000000000000 ] - [ 0.0044532900000000, -0.0033177800000000, -0.0025515800000000 ] - [ 0.0044532900000000, -0.0033177800000000, 0.0025515800000000 ] - [ -0.0043325700000000, -0.0026615400000000, 0.0060645200000000 ] - [ -0.0043325700000000, -0.0026615400000000, -0.0060645200000000 ] - [ -0.0036172200000000, -0.0136039800000000, 0.0000000000000000 ] - [ 0.0002105600000000, -0.0002686200000000, 0.0000000000000000 ] - [ 0.0136124500000000, -0.0074096300000000, 0.0000000000000000 ] - [ 0.0001347300000000, -0.0000750500000000, 0.0000000000000000 ] - [ -0.0032758900000000, 0.0095750700000000, 0.0079452200000000 ] - [ -0.0032758900000000, 0.0095750700000000, -0.0079452200000000 ] - [ 0.0151641600000000, -0.0379568100000000, 0.0303633900000000 ] - [ 0.0006417600000000, -0.0012516700000000, 0.0001145600000000 ] - [ -0.0014440200000000, -0.0009332800000000, -0.0006701000000000 ] - [ -0.0159730800000000, -0.0151644700000000, 0.0161436500000000 ] - [ -0.0159730800000000, -0.0151644700000000, -0.0161436500000000 ] - [ -0.0014440200000000, -0.0009332800000000, 0.0006701000000000 ] - [ 0.0151641600000000, -0.0379568100000000, -0.0303633900000000 ] - [ 0.0006417600000000, -0.0012516700000000, -0.0001145600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003454700000000, 0.0000798500000000, 0.0020602400000000 ] - [ -0.0003362400000000, 0.0000744900000000, -0.0005175000000000 ] - [ -0.0006957400000000, 0.0003251100000000, -0.0000038300000000 ] - [ 0.0002358400000000, -0.0008336200000000, -0.0000024300000000 ] - [ 0.0000940400000000, -0.0003900900000000, -0.0001715800000000 ] - [ -0.0002991800000000, 0.0010508800000000, -0.0001712600000000 ] - [ 0.0001034500000000, -0.0003336900000000, 0.0024185800000000 ] - [ 0.0001037400000000, -0.0003259900000000, -0.0005159600000000 ] - [ -0.0002713700000000, 0.0000130100000000, 0.0252098800000000 ] - [ 0.0002307300000000, 0.0002532300000000, -0.0005725200000000 ] - [ 0.0001755700000000, -0.0000383700000000, -0.0003004100000000 ] - [ 0.0004965900000000, -0.0001137700000000, -0.0003029700000000 ] - [ 0.0008276900000000, -0.0015129600000000, 0.0602730000000000 ] - [ 0.0003192300000000, -0.0007165200000000, -0.0039897000000000 ] - [ 0.0025678800000000, -0.0023693000000000, -0.0060238900000000 ] - [ -0.0009649900000000, 0.0021969400000000, -0.0059553300000000 ] - [ -0.0001544600000000, -0.0001955000000000, -0.0022186500000000 ] - [ -0.0008003900000000, -0.0011079600000000, -0.0022159100000000 ] - [ 0.0004815500000000, 0.0006583000000000, 0.0069326400000000 ] - [ 0.0004669600000000, 0.0006342200000000, -0.0040650300000000 ] - [ -0.0004292200000000, 0.0018806900000000, -0.0035953100000000 ] - [ 0.0001057600000000, -0.0032842800000000, 0.0026130800000000 ] - [ 0.0017701900000000, -0.0145920600000000, 0.0127241300000000 ] - [ -0.0009143800000000, 0.0010199300000000, -0.0049975600000000 ] - [ -0.0159823000000000, -0.0025829700000000, 0.0135515700000000 ] - [ 0.0014548300000000, 0.0005952400000000, -0.0050899000000000 ] - [ -0.0007428000000000, -0.0003020500000000, -0.0043618000000000 ] - [ 0.0010604200000000, -0.0046096900000000, -0.0012763600000000 ] - [ 0.0018962900000000, -0.0018887000000000, -0.0048679900000000 ] - [ -0.0028133600000000, 0.0040677900000000, 0.0008630100000000 ] - [ 0.0312186800000000, 0.1409216700000000, 0.2707917700000000 ] - [ -0.0003427200000000, -0.0015209100000000, -0.0056278900000000 ] - [ -0.0322904100000000, -0.1506514900000000, 0.2842389900000000 ] - [ 0.0013023400000000, 0.0025744100000000, -0.0062099800000000 ] - [ 0.0023839900000000, -0.0026897900000000, 0.0002574900000000 ] - [ -0.0023198100000000, 0.0032556900000000, -0.0054424300000000 ] - [ 0.0003418000000000, 0.0042285000000000, -0.0018339100000000 ] - [ 0.0021385800000000, -0.0000085000000000, -0.0049543200000000 ] - [ 0.0145826600000000, 0.0029064600000000, 0.0129962400000000 ] - [ -0.0028483900000000, -0.0002907200000000, -0.0056696000000000 ] - [ -0.0013525200000000, 0.0131550100000000, 0.0121477500000000 ] - [ 0.0013461800000000, -0.0023854300000000, -0.0055804700000000 ] - [ -0.0010681400000000, 0.0022128500000000, 0.0019984600000000 ] - [ -0.0005291300000000, -0.0029298800000000, -0.0041734800000000 ] - [ -0.0053558100000000, 0.0035427700000000, -0.0075470400000000 ] - [ 0.0047335600000000, -0.0020853900000000, -0.0075301500000000 ] - [ -0.0008062200000000, 0.0000964500000000, 0.0057571800000000 ] - [ -0.0007865300000000, 0.0000840200000000, -0.0039914600000000 ] - [ 0.0019139400000000, 0.0118834800000000, -0.6687399900000000 ] - [ -0.0001641400000000, -0.0001373300000000, 0.0094262400000000 ] - [ -0.0060722000000000, 0.0047897200000000, 0.0084503500000000 ] - [ 0.0060940200000000, -0.0052385600000000, 0.0084397300000000 ] - [ -0.0027430700000000, -0.0013404700000000, 0.0084109000000000 ] - [ 0.0023974700000000, 0.0015407000000000, 0.0084795500000000 ] - [ 0.0002017100000000, -0.0000780400000000, -0.0289700000000000 ] - [ 0.0002037300000000, -0.0000797200000000, 0.0085795200000000 ] - [ -0.0000205500000000, 0.0002293800000000, -0.0289695600000000 ] - [ -0.0000248600000000, 0.0002091000000000, 0.0085809100000000 ] - [ 0.0054703600000000, -0.0059908400000000, 0.0043425300000000 ] - [ -0.0051678400000000, 0.0062758900000000, 0.0043442800000000 ] - [ 0.0042012900000000, -0.0033447900000000, -0.0137365600000000 ] - [ -0.0000274600000000, -0.0003131000000000, 0.0100526000000000 ] - [ 0.0010258400000000, 0.0013787300000000, 0.0114521200000000 ] - [ -0.0239505800000000, -0.0279928100000000, 0.0213284200000000 ] - [ 0.0239310000000000, 0.0278205900000000, 0.0199441700000000 ] - [ -0.0010125100000000, -0.0013691700000000, 0.0100749300000000 ] - [ -0.0042607500000000, 0.0033877600000000, -0.0152285800000000 ] - [ 0.0000156300000000, 0.0003016000000000, 0.0086810700000000 ]- atom: 61 displacement: [ 0.0100000000000000, 0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0006293100000000, -0.0026251200000000, 0.0002381800000000 ] - [ -0.0002936500000000, -0.0000123600000000, -0.0000020200000000 ] - [ -0.0012064000000000, -0.0020269900000000, -0.0023418300000000 ] - [ -0.0002786200000000, -0.0003651300000000, 0.0001296400000000 ] - [ -0.0009168900000000, 0.0009326100000000, -0.0010695600000000 ] - [ -0.0001421700000000, 0.0003945000000000, 0.0000527000000000 ] - [ -0.0025783000000000, -0.0006057200000000, -0.0000922600000000 ] - [ 0.0000476600000000, -0.0002675800000000, 0.0000529000000000 ] - [ 0.0008513700000000, 0.0008393600000000, -0.0001522300000000 ] - [ 0.0003493800000000, 0.0003260500000000, -0.0000485000000000 ] - [ -0.0025853300000000, -0.0005167900000000, 0.0033781400000000 ] - [ 0.0001389200000000, -0.0000854400000000, -0.0001795500000000 ] - [ 0.0076815800000000, -0.0000064700000000, -0.0013624800000000 ] - [ 0.0010724300000000, -0.0003780400000000, 0.0000834000000000 ] - [ -0.0024027400000000, 0.0007920700000000, -0.0014561100000000 ] - [ 0.0010834100000000, 0.0002477200000000, 0.0002944700000000 ] - [ -0.0101751800000000, -0.0129156500000000, 0.0059860300000000 ] - [ -0.0012775100000000, -0.0009759000000000, -0.0000575200000000 ] - [ 0.0121244300000000, -0.0017622600000000, 0.0030476800000000 ] - [ 0.0007023500000000, -0.0002288400000000, 0.0005437700000000 ] - [ 0.0020510400000000, 0.0005223600000000, -0.0097295000000000 ] - [ 0.0004239200000000, -0.0028799700000000, 0.0026769400000000 ] - [ -0.0104741600000000, 0.0033546600000000, -0.0045802300000000 ] - [ -0.0000248400000000, -0.0005690200000000, 0.0003264900000000 ] - [ -0.0048754100000000, -0.0048277700000000, 0.0031401500000000 ] - [ -0.0007304000000000, 0.0000334200000000, 0.0002583000000000 ] - [ 0.0042494800000000, -0.0009629900000000, 0.0143120500000000 ] - [ -0.0007901800000000, 0.0002792700000000, -0.0027632300000000 ] - [ 0.0012095600000000, -0.0000921100000000, -0.0036798500000000 ] - [ 0.0018925000000000, 0.0018223700000000, 0.0009887900000000 ] - [ 0.0008275200000000, 0.0056830900000000, 0.0022840500000000 ] - [ 0.0005304800000000, 0.0007006700000000, 0.0003029400000000 ] - [ -0.0002676100000000, 0.0044585200000000, -0.0026082700000000 ] - [ 0.0009864700000000, 0.0013320400000000, -0.0012989300000000 ] - [ 0.0084182700000000, -0.0109083500000000, 0.0041282700000000 ] - [ -0.0001015900000000, 0.0006251700000000, -0.0001158200000000 ] - [ 0.0597601700000000, -0.0186892500000000, -0.0234603200000000 ] - [ 0.0007730300000000, -0.0002175400000000, -0.0009233100000000 ] - [ -0.0059177600000000, -0.0031056700000000, -0.0043301700000000 ] - [ -0.0005001800000000, -0.0009235700000000, -0.0002818400000000 ] - [ -0.0090441200000000, 0.0035504300000000, 0.0060590100000000 ] - [ -0.0010621100000000, -0.0005223800000000, 0.0007058500000000 ] - [ 0.0376032200000000, 0.0262576900000000, 0.0166847200000000 ] - [ -0.0003768800000000, -0.0006290800000000, 0.0001425000000000 ] - [ 0.0046508300000000, -0.0106195200000000, -0.0044846800000000 ] - [ -0.0000000600000000, -0.0002218700000000, -0.0002496900000000 ] - [ 0.0054024300000000, -0.0043620700000000, -0.0011448500000000 ] - [ -0.0013692300000000, 0.0002799600000000, -0.0006307400000000 ] - [ 0.0044862600000000, -0.0149742900000000, 0.0042566700000000 ] - [ -0.0005616500000000, -0.0011097000000000, -0.0000209400000000 ] - [ 0.0052777200000000, -0.0083107700000000, 0.0122251100000000 ] - [ 0.0001210600000000, -0.0006677200000000, -0.0006773500000000 ] - [ 0.0232173600000000, 0.0109946300000000, -0.0362166800000000 ] - [ 0.0014152200000000, 0.0009263100000000, 0.0016974500000000 ] - [ 0.0107687000000000, 0.0230962700000000, 0.0008403600000000 ] - [ 0.0003027800000000, 0.0007277200000000, 0.0002770900000000 ] - [ 0.0405068700000000, -0.0006612700000000, -0.0048957700000000 ] - [ 0.0013812400000000, -0.0002813600000000, -0.0002561500000000 ] - [ -0.0021187800000000, 0.0172579700000000, 0.0239435000000000 ] - [ -0.0000899100000000, 0.0016618000000000, -0.0010199400000000 ] - [ -0.1619375400000000, 0.0011566600000000, 0.0018083100000000 ] - [ -0.0007768500000000, -0.0000068600000000, 0.0006903800000000 ] - [ 0.0032190800000000, 0.0048296300000000, 0.0006778600000000 ] - [ 0.0032094400000000, -0.0047966500000000, 0.0006920700000000 ] - [ 0.0075501700000000, 0.0000490900000000, -0.0007030000000000 ] - [ 0.0002838400000000, 0.0000063400000000, -0.0006811300000000 ] - [ -0.0225348800000000, -0.0000291900000000, -0.0007361800000000 ] - [ -0.0085299400000000, 0.0000028700000000, -0.0006751100000000 ]- atom: 61 displacement: [ -0.0100000000000000, -0.0000000000503818, 0.0000000000000000 ] forces: - [ -0.0000449500000000, 0.0027720600000000, -0.0002391100000000 ] - [ -0.0003785000000000, 0.0001596000000000, 0.0000043300000000 ] - [ 0.0007365900000000, 0.0015037100000000, 0.0023201100000000 ] - [ -0.0001805900000000, -0.0001427900000000, -0.0001266300000000 ] - [ 0.0006977400000000, -0.0002667100000000, 0.0010524800000000 ] - [ -0.0000664700000000, 0.0002558000000000, -0.0000501200000000 ] - [ 0.0027926300000000, -0.0000581500000000, 0.0000832000000000 ] - [ 0.0001608100000000, -0.0003836500000000, -0.0000504800000000 ] - [ -0.0003751000000000, -0.0003363300000000, 0.0001491500000000 ] - [ 0.0001101300000000, 0.0001805100000000, 0.0000508200000000 ] - [ 0.0032860500000000, 0.0003650700000000, -0.0034045500000000 ] - [ 0.0005346400000000, -0.0000627200000000, 0.0001830100000000 ] - [ -0.0070370200000000, -0.0014015900000000, 0.0012733000000000 ] - [ -0.0004364000000000, -0.0010614100000000, -0.0000956800000000 ] - [ 0.0039164600000000, -0.0009764600000000, 0.0014652500000000 ] - [ 0.0005082500000000, -0.0004230700000000, -0.0003059100000000 ] - [ 0.0092057800000000, 0.0116242200000000, -0.0059314800000000 ] - [ 0.0003333800000000, -0.0003095900000000, 0.0000482300000000 ] - [ -0.0109600400000000, 0.0033761800000000, -0.0026921100000000 ] - [ 0.0002389500000000, 0.0015036400000000, -0.0005574900000000 ] - [ -0.0030069700000000, -0.0015723300000000, 0.0103289500000000 ] - [ -0.0014132700000000, 0.0018181900000000, -0.0020792800000000 ] - [ 0.0109332400000000, -0.0047348300000000, 0.0051390000000000 ] - [ 0.0004622400000000, -0.0007999000000000, 0.0002699500000000 ] - [ 0.0035105000000000, 0.0051033000000000, -0.0025870900000000 ] - [ -0.0006704900000000, 0.0002707700000000, 0.0003367200000000 ] - [ -0.0028525100000000, 0.0006590100000000, -0.0136605500000000 ] - [ 0.0022193900000000, -0.0005861100000000, 0.0033805800000000 ] - [ -0.0016487500000000, 0.0014491100000000, 0.0042325100000000 ] - [ -0.0023354300000000, -0.0004397000000000, -0.0003938900000000 ] - [ 0.0001284500000000, -0.0046709600000000, -0.0017147200000000 ] - [ 0.0004330200000000, 0.0003566700000000, 0.0002952300000000 ] - [ 0.0012418100000000, -0.0034524200000000, 0.0020336400000000 ] - [ -0.0000394900000000, -0.0002907200000000, 0.0007203300000000 ] - [ -0.0086496900000000, 0.0120699000000000, -0.0045968100000000 ] - [ -0.0003277900000000, 0.0007213900000000, -0.0004631500000000 ] - [ -0.0550229400000000, 0.0173035400000000, 0.0204932500000000 ] - [ 0.0006058000000000, -0.0000816400000000, 0.0003434000000000 ] - [ 0.0045475300000000, 0.0034285600000000, 0.0037470900000000 ] - [ -0.0008759700000000, 0.0012186900000000, -0.0002944000000000 ] - [ 0.0094574500000000, -0.0049287000000000, -0.0066753800000000 ] - [ 0.0014890300000000, -0.0008234600000000, -0.0012770500000000 ] - [ -0.0395021900000000, -0.0288155300000000, -0.0184707600000000 ] - [ -0.0005689000000000, -0.0004105400000000, -0.0007244600000000 ] - [ -0.0052732100000000, 0.0120498200000000, 0.0045073600000000 ] - [ -0.0006448400000000, 0.0016792700000000, 0.0002418400000000 ] - [ -0.0078244400000000, 0.0047479300000000, 0.0019013100000000 ] - [ -0.0002138700000000, -0.0001111100000000, 0.0006144600000000 ] - [ -0.0049377100000000, 0.0147530600000000, -0.0042033400000000 ] - [ 0.0002373300000000, 0.0008330300000000, 0.0000197900000000 ] - [ -0.0051123800000000, 0.0079048500000000, -0.0121698700000000 ] - [ -0.0000727100000000, 0.0002550000000000, 0.0006826100000000 ] - [ -0.0234142500000000, -0.0109405200000000, 0.0360582000000000 ] - [ -0.0018264200000000, -0.0007690500000000, -0.0016996100000000 ] - [ -0.0103890700000000, -0.0232618400000000, -0.0007558000000000 ] - [ 0.0000957300000000, -0.0008889800000000, -0.0002776500000000 ] - [ -0.0407042900000000, 0.0011293900000000, 0.0051640200000000 ] - [ -0.0014247800000000, 0.0006940300000000, 0.0002523600000000 ] - [ 0.0023651900000000, -0.0170076900000000, -0.0239372300000000 ] - [ 0.0004155600000000, -0.0013902800000000, 0.0010225100000000 ] - [ 0.1599269400000000, 0.0011572800000000, 0.0017516300000000 ] - [ 0.0007743900000000, -0.0000074300000000, 0.0006828500000000 ] - [ -0.0031990200000000, -0.0048019300000000, 0.0006794700000000 ] - [ -0.0032093500000000, 0.0048340400000000, 0.0006782600000000 ] - [ -0.0075298100000000, 0.0000487500000000, -0.0006964000000000 ] - [ -0.0002817100000000, 0.0000068200000000, -0.0006766500000000 ] - [ 0.0225839600000000, -0.0000283000000000, -0.0007225800000000 ] - [ 0.0085023700000000, 0.0000032500000000, -0.0006769500000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0011564200000000, -0.0029964000000000, 0.0007389700000000 ] - [ -0.0002704800000000, 0.0000923400000000, -0.0005059000000000 ] - [ -0.0009183500000000, -0.0016638200000000, -0.0021752000000000 ] - [ -0.0001858400000000, -0.0000848800000000, -0.0007322600000000 ] - [ -0.0009817400000000, 0.0016272200000000, -0.0021752000000000 ] - [ 0.0000194100000000, 0.0002033800000000, -0.0007322600000000 ] - [ 0.0031731700000000, 0.0004967100000000, 0.0007389700000000 ] - [ 0.0000552800000000, -0.0002804100000000, -0.0005059000000000 ] - [ -0.0020167500000000, 0.0024996900000000, 0.0007389700000000 ] - [ 0.0002152100000000, 0.0001880800000000, -0.0005059000000000 ] - [ 0.0019000800000000, 0.0000366000000000, -0.0021752000000000 ] - [ 0.0001664300000000, -0.0001185000000000, -0.0007322600000000 ] - [ -0.0048320700000000, -0.0023643200000000, 0.0230058600000000 ] - [ 0.0004809000000000, -0.0010462200000000, -0.0048234400000000 ] - [ -0.0071976700000000, 0.0007377100000000, -0.0002180700000000 ] - [ 0.0016695400000000, -0.0001242300000000, -0.0042456100000000 ] - [ 0.0042377100000000, 0.0058645200000000, -0.0002180700000000 ] - [ -0.0009423500000000, -0.0013837500000000, -0.0042456100000000 ] - [ 0.0044636000000000, -0.0030025400000000, 0.0230058600000000 ] - [ 0.0006656100000000, 0.0009395900000000, -0.0048234400000000 ] - [ -0.0003128700000000, -0.0012203000000000, -0.0064193900000000 ] - [ 0.0012638800000000, 0.0028532300000000, -0.0074036000000000 ] - [ 0.0072499200000000, -0.0040857200000000, 0.0146500600000000 ] - [ -0.0012576700000000, 0.0010454200000000, -0.0054783100000000 ] - [ -0.0071632900000000, -0.0042357600000000, 0.0146500600000000 ] - [ 0.0015341900000000, 0.0005664700000000, -0.0054783100000000 ] - [ 0.0012132500000000, 0.0003392000000000, -0.0064193900000000 ] - [ -0.0031029100000000, -0.0003320600000000, -0.0074036000000000 ] - [ -0.0009003800000000, 0.0008811000000000, -0.0064193900000000 ] - [ 0.0018390300000000, -0.0025211700000000, -0.0074036000000000 ] - [ -0.0000866300000000, 0.0083214800000000, 0.0146500600000000 ] - [ -0.0002765200000000, -0.0016118900000000, -0.0054783100000000 ] - [ -0.0016984500000000, 0.0061990300000000, -0.0022911000000000 ] - [ 0.0009161200000000, 0.0021426700000000, -0.0054423300000000 ] - [ 0.0044784800000000, -0.0252342600000000, 0.0196842400000000 ] - [ -0.0014890800000000, 0.0023814700000000, -0.0065665900000000 ] - [ -0.0240927500000000, 0.0087386500000000, 0.0196842400000000 ] - [ 0.0028069500000000, 0.0000988500000000, -0.0065665900000000 ] - [ -0.0045192900000000, -0.0045704200000000, -0.0022911000000000 ] - [ -0.0023136600000000, -0.0002779500000000, -0.0054423300000000 ] - [ 0.0062177400000000, -0.0016286100000000, -0.0022911000000000 ] - [ 0.0013975400000000, -0.0018647100000000, -0.0054423300000000 ] - [ 0.0196142700000000, 0.0164956100000000, 0.0196842400000000 ] - [ -0.0013178700000000, -0.0024803200000000, -0.0065665900000000 ] - [ 0.0029599700000000, -0.0066022200000000, -0.0002180700000000 ] - [ -0.0007271900000000, 0.0015079800000000, -0.0042456100000000 ] - [ 0.0003684700000000, 0.0053668600000000, 0.0230058600000000 ] - [ -0.0011465100000000, 0.0001066400000000, -0.0048234400000000 ] - [ 0.0158015500000000, -0.0252806600000000, -0.0144764100000000 ] - [ -0.0002614300000000, 0.0004812100000000, 0.0093674200000000 ] - [ 0.0154570200000000, -0.0126050900000000, 0.0206473600000000 ] - [ -0.0013489300000000, 0.0003885200000000, 0.0107792400000000 ] - [ -0.0186448400000000, -0.0070836300000000, 0.0206473600000000 ] - [ 0.0010109300000000, 0.0009739500000000, 0.0107792400000000 ] - [ 0.0139929200000000, 0.0263248700000000, -0.0144764100000000 ] - [ -0.0002860300000000, -0.0004670100000000, 0.0093674200000000 ] - [ -0.0297944700000000, -0.0010442100000000, -0.0144764100000000 ] - [ 0.0005474500000000, -0.0000142000000000, 0.0093674200000000 ] - [ 0.0031878100000000, 0.0196887200000000, 0.0206473600000000 ] - [ 0.0003379900000000, -0.0013624700000000, 0.0107792400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1865714600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0120377800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082339600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0082077900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0236274900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100277800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0439488300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0134579400000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004839800000000, 0.0031290400000000, -0.0007405700000000 ] - [ -0.0003969200000000, 0.0000516700000000, 0.0005081300000000 ] - [ 0.0004554400000000, 0.0011453000000000, 0.0021548000000000 ] - [ -0.0002728300000000, -0.0004186600000000, 0.0007319300000000 ] - [ 0.0007641400000000, -0.0009670800000000, 0.0021548000000000 ] - [ -0.0002261500000000, 0.0004456100000000, 0.0007319300000000 ] - [ -0.0029518100000000, -0.0011453800000000, -0.0007405700000000 ] - [ 0.0001537100000000, -0.0003695800000000, 0.0005081300000000 ] - [ 0.0024678400000000, -0.0019836600000000, -0.0007405700000000 ] - [ 0.0002432100000000, 0.0003179100000000, 0.0005081300000000 ] - [ -0.0012195800000000, -0.0001782300000000, 0.0021548000000000 ] - [ 0.0004989800000000, -0.0000269500000000, 0.0007319300000000 ] - [ 0.0057543000000000, -0.0000826200000000, -0.0221616700000000 ] - [ 0.0001658300000000, -0.0004170800000000, 0.0048306500000000 ] - [ 0.0087655900000000, -0.0009203600000000, 0.0002050100000000 ] - [ -0.0000456600000000, -0.0000510200000000, 0.0042214500000000 ] - [ -0.0051798500000000, -0.0071310400000000, 0.0002050100000000 ] - [ -0.0000213500000000, 0.0000650500000000, 0.0042214500000000 ] - [ -0.0028055900000000, 0.0050246800000000, -0.0221616700000000 ] - [ 0.0002782800000000, 0.0003521500000000, 0.0048306500000000 ] - [ -0.0006309100000000, 0.0001793600000000, 0.0070163000000000 ] - [ -0.0022235500000000, -0.0039008200000000, 0.0079792900000000 ] - [ -0.0067974900000000, 0.0027098500000000, -0.0140330400000000 ] - [ 0.0017062700000000, -0.0024463400000000, 0.0060946200000000 ] - [ 0.0057455400000000, 0.0045318800000000, -0.0140330400000000 ] - [ -0.0029717300000000, -0.0002545000000000, 0.0060946200000000 ] - [ 0.0001601300000000, -0.0006360700000000, 0.0070163000000000 ] - [ 0.0044899800000000, 0.0000247500000000, 0.0079792900000000 ] - [ 0.0004707900000000, 0.0004567100000000, 0.0070163000000000 ] - [ -0.0022664300000000, 0.0038760600000000, 0.0079792900000000 ] - [ 0.0010519500000000, -0.0072417200000000, -0.0140330400000000 ] - [ 0.0012654600000000, 0.0027008400000000, 0.0060946200000000 ] - [ 0.0026748700000000, -0.0051510200000000, 0.0017002600000000 ] - [ 0.0000493500000000, -0.0010764100000000, 0.0048388100000000 ] - [ -0.0051716900000000, 0.0275595600000000, -0.0204721500000000 ] - [ 0.0010438900000000, -0.0009984200000000, 0.0059458300000000 ] - [ 0.0264531200000000, -0.0093009700000000, -0.0204721500000000 ] - [ -0.0013866000000000, -0.0004048200000000, 0.0059458300000000 ] - [ 0.0031234800000000, 0.0048920100000000, 0.0017002600000000 ] - [ 0.0009075300000000, 0.0005809400000000, 0.0048388100000000 ] - [ -0.0057983500000000, 0.0002590100000000, 0.0017002600000000 ] - [ -0.0009568700000000, 0.0004954700000000, 0.0048388100000000 ] - [ -0.0212814400000000, -0.0182585900000000, -0.0204721500000000 ] - [ 0.0003427100000000, 0.0014032400000000, 0.0059458300000000 ] - [ -0.0035857400000000, 0.0080514100000000, 0.0002050100000000 ] - [ 0.0000670100000000, -0.0000140400000000, 0.0042214500000000 ] - [ -0.0029487000000000, -0.0049420500000000, -0.0221616700000000 ] - [ -0.0004441200000000, 0.0000649200000000, 0.0048306500000000 ] - [ -0.0161345200000000, 0.0250036200000000, 0.0144792000000000 ] - [ -0.0000643400000000, -0.0007420800000000, -0.0093533700000000 ] - [ -0.0154450000000000, 0.0123889900000000, -0.0206190700000000 ] - [ 0.0013865200000000, -0.0007991400000000, -0.0107528800000000 ] - [ 0.0184516800000000, 0.0071812700000000, -0.0206190700000000 ] - [ -0.0013853300000000, -0.0008011900000000, -0.0107528800000000 ] - [ -0.0135865100000000, -0.0264747100000000, 0.0144792000000000 ] - [ 0.0006748300000000, 0.0003153100000000, -0.0093533700000000 ] - [ 0.0297210300000000, 0.0014710900000000, 0.0144792000000000 ] - [ -0.0006104800000000, 0.0004267600000000, -0.0093533700000000 ] - [ -0.0030066800000000, -0.0195702600000000, -0.0206190700000000 ] - [ -0.0000011800000000, 0.0016003300000000, -0.0107528800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1853114900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0106451500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068399400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0068656100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0222385900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0113856700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0446903900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0148439000000000 ]