# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ad014e66-f5b5-4fa7-b777-a4d696ac24a1/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 LiH2ClO / Cmcm (63) / materials id 760502](https://mdr.nims.go.jp/datasets/678f9f12-c21b-4659-9d9c-5c7d5f3fd64e) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.776432600000000, -3.776298105000000, 0.000000000000000 ] # a - [ 3.776432600000000, 3.776298105000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.513546070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.814127030000000, 0.185872970000000, 0.750000000000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.185872970000000, 0.814127030000000, 0.250000000000000 ] mass: 6.941000 - symbol: H # 5 coordinates: [ 0.716042230000000, 0.078415410000000, 0.075378290000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.716042230000000, 0.078415410000000, 0.424621710000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.078415410000000, 0.716042230000000, 0.575378290000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.078415410000000, 0.716042230000000, 0.924621710000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.921584590000000, 0.283957770000000, 0.075378290000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.283957770000000, 0.921584590000000, 0.575378290000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.921584590000000, 0.283957770000000, 0.424621710000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.283957770000000, 0.921584590000000, 0.924621710000000 ] mass: 1.007940 - symbol: Cl # 13 coordinates: [ 0.229915960000000, 0.292896140000000, 0.250000000000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.292896140000000, 0.229915960000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.770084040000000, 0.707103860000000, 0.750000000000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.707103860000000, 0.770084040000000, 0.250000000000000 ] mass: 35.453000 - symbol: O # 17 coordinates: [ 0.232887430000000, 0.767112570000000, 0.509980630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.767112570000000, 0.232887430000000, 0.009980630000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.767112570000000, 0.232887430000000, 0.490019370000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.232887430000000, 0.767112570000000, 0.990019370000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.132400085731704, -0.132404801235892, 0.000000000000000 ] # a* - [ 0.132400085731704, 0.132404801235892, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.133092948480450 ] # c*unit_cell: lattice: - [ 7.552865200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.552596210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.513546070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.185872970000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.000000000000000, 0.814127030000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 7 coordinates: [ 0.500000000000000, 0.685872970000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.314127030000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 4 - symbol: H # 9 coordinates: [ 0.897228820000000, 0.181186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.897228820000000, 0.181186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.897228820000000, 0.818813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.897228820000000, 0.818813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.102771180000000, 0.181186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.102771180000000, 0.818813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.102771180000000, 0.181186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.102771180000000, 0.818813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 16 - symbol: H # 17 coordinates: [ 0.397228820000000, 0.681186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 18 coordinates: [ 0.397228820000000, 0.681186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 19 coordinates: [ 0.397228820000000, 0.318813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 20 coordinates: [ 0.397228820000000, 0.318813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 21 coordinates: [ 0.602771180000000, 0.681186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 22 coordinates: [ 0.602771180000000, 0.318813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 23 coordinates: [ 0.602771180000000, 0.681186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 24 coordinates: [ 0.602771180000000, 0.318813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 16 - symbol: Cl # 25 coordinates: [ 0.761406050000000, 0.531490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.761406050000000, 0.468509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 27 coordinates: [ 0.238593950000000, 0.468509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 28 coordinates: [ 0.238593950000000, 0.531490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: Cl # 29 coordinates: [ 0.261406050000000, 0.031490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.261406050000000, 0.968509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 26 - symbol: Cl # 31 coordinates: [ 0.738593950000000, 0.968509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 27 - symbol: Cl # 32 coordinates: [ 0.738593950000000, 0.031490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 28 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.767112570000000, 0.509980630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.232887430000000, 0.009980630000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.232887430000000, 0.490019370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.767112570000000, 0.990019370000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.500000000000000, 0.267112570000000, 0.509980630000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 38 coordinates: [ 0.500000000000000, 0.732887430000000, 0.009980630000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 39 coordinates: [ 0.500000000000000, 0.732887430000000, 0.490019370000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 40 coordinates: [ 0.500000000000000, 0.267112570000000, 0.990019370000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 15.105730400000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.552596210000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.513546070000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 5 coordinates: [ 0.000000000000000, 0.185872970000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.500000000000000, 0.185872970000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.000000000000000, 0.814127030000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.500000000000000, 0.814127030000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 11 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 12 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 13 coordinates: [ 0.250000000000000, 0.685872970000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 14 coordinates: [ 0.750000000000000, 0.685872970000000, 0.750000000000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 15 coordinates: [ 0.250000000000000, 0.314127030000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 16 coordinates: [ 0.750000000000000, 0.314127030000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 7 - symbol: H # 17 coordinates: [ 0.448614410000000, 0.181186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 18 coordinates: [ 0.948614410000000, 0.181186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 19 coordinates: [ 0.448614410000000, 0.181186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 20 coordinates: [ 0.948614410000000, 0.181186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 21 coordinates: [ 0.448614410000000, 0.818813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 22 coordinates: [ 0.948614410000000, 0.818813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 23 coordinates: [ 0.448614410000000, 0.818813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 24 coordinates: [ 0.948614410000000, 0.818813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 25 coordinates: [ 0.051385590000000, 0.181186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 26 coordinates: [ 0.551385590000000, 0.181186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 27 coordinates: [ 0.051385590000000, 0.818813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 28 coordinates: [ 0.551385590000000, 0.818813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 29 coordinates: [ 0.051385590000000, 0.181186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 30 coordinates: [ 0.551385590000000, 0.181186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 31 coordinates: [ 0.051385590000000, 0.818813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 32 coordinates: [ 0.551385590000000, 0.818813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 33 coordinates: [ 0.198614410000000, 0.681186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 34 coordinates: [ 0.698614410000000, 0.681186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 17 - symbol: H # 35 coordinates: [ 0.198614410000000, 0.681186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 36 coordinates: [ 0.698614410000000, 0.681186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 19 - symbol: H # 37 coordinates: [ 0.198614410000000, 0.318813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 38 coordinates: [ 0.698614410000000, 0.318813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 21 - symbol: H # 39 coordinates: [ 0.198614410000000, 0.318813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 40 coordinates: [ 0.698614410000000, 0.318813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 23 - symbol: H # 41 coordinates: [ 0.301385590000000, 0.681186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 42 coordinates: [ 0.801385590000000, 0.681186590000000, 0.075378290000000 ] mass: 1.007940 reduced_to: 25 - symbol: H # 43 coordinates: [ 0.301385590000000, 0.318813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 44 coordinates: [ 0.801385590000000, 0.318813410000000, 0.575378290000000 ] mass: 1.007940 reduced_to: 27 - symbol: H # 45 coordinates: [ 0.301385590000000, 0.681186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 46 coordinates: [ 0.801385590000000, 0.681186590000000, 0.424621710000000 ] mass: 1.007940 reduced_to: 29 - symbol: H # 47 coordinates: [ 0.301385590000000, 0.318813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 31 - symbol: H # 48 coordinates: [ 0.801385590000000, 0.318813410000000, 0.924621710000000 ] mass: 1.007940 reduced_to: 31 - symbol: Cl # 49 coordinates: [ 0.380703025000000, 0.531490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.880703025000000, 0.531490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.380703025000000, 0.468509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.880703025000000, 0.468509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 53 coordinates: [ 0.119296975000000, 0.468509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.619296975000000, 0.468509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.119296975000000, 0.531490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.619296975000000, 0.531490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.130703025000000, 0.031490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 58 coordinates: [ 0.630703025000000, 0.031490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 59 coordinates: [ 0.130703025000000, 0.968509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 60 coordinates: [ 0.630703025000000, 0.968509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 61 coordinates: [ 0.369296975000000, 0.968509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 62 coordinates: [ 0.869296975000000, 0.968509910000000, 0.750000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 63 coordinates: [ 0.369296975000000, 0.031490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 64 coordinates: [ 0.869296975000000, 0.031490090000000, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.767112570000000, 0.509980630000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.767112570000000, 0.509980630000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.232887430000000, 0.009980630000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.232887430000000, 0.009980630000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.232887430000000, 0.490019370000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.232887430000000, 0.490019370000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.767112570000000, 0.990019370000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.767112570000000, 0.990019370000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.250000000000000, 0.267112570000000, 0.509980630000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 74 coordinates: [ 0.750000000000000, 0.267112570000000, 0.509980630000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 75 coordinates: [ 0.250000000000000, 0.732887430000000, 0.009980630000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 76 coordinates: [ 0.750000000000000, 0.732887430000000, 0.009980630000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 77 coordinates: [ 0.250000000000000, 0.732887430000000, 0.490019370000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 78 coordinates: [ 0.750000000000000, 0.732887430000000, 0.490019370000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.267112570000000, 0.990019370000000 ] mass: 15.999400 reduced_to: 71 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.267112570000000, 0.990019370000000 ] mass: 15.999400 reduced_to: 71displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0149873400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013041800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0051267000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0013002400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0032184800000000, -0.0001490900000000, 0.0000098300000000 ] - [ 0.0011145000000000, -0.0001557400000000, 0.0000046400000000 ] - [ -0.0032184800000000, 0.0001490900000000, -0.0000098300000000 ] - [ 0.0011145000000000, 0.0001557400000000, -0.0000046400000000 ] - [ 0.0002713900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002737300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002402500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002428000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0012288500000000, 0.0006979900000000, 0.0000266100000000 ] - [ 0.0012274000000000, -0.0010064400000000, -0.0000321800000000 ] - [ 0.0012288500000000, -0.0006979900000000, -0.0000266100000000 ] - [ 0.0012274000000000, 0.0010064400000000, 0.0000321800000000 ] - [ -0.0003126100000000, -0.0002056100000000, -0.0001047300000000 ] - [ -0.0024028300000000, 0.0024404700000000, 0.0004894800000000 ] - [ -0.0003251200000000, -0.0002163600000000, 0.0000927000000000 ] - [ -0.0020483500000000, -0.0001354100000000, -0.0004896400000000 ] - [ -0.0003251200000000, 0.0002163600000000, -0.0000927000000000 ] - [ -0.0020483500000000, 0.0001354100000000, 0.0004896400000000 ] - [ -0.0003126100000000, 0.0002056100000000, 0.0001047300000000 ] - [ -0.0024028300000000, -0.0024404700000000, -0.0004894800000000 ] - [ -0.0005387400000000, -0.0031678200000000, -0.0002097400000000 ] - [ 0.0015729700000000, -0.0005219500000000, 0.0003807300000000 ] - [ -0.0001671800000000, 0.0005916100000000, -0.0002139100000000 ] - [ 0.0015911800000000, 0.0005278300000000, 0.0003886500000000 ] - [ -0.0001671800000000, -0.0005916100000000, 0.0002139100000000 ] - [ 0.0015911800000000, -0.0005278300000000, -0.0003886500000000 ] - [ -0.0005387400000000, 0.0031678200000000, 0.0002097400000000 ] - [ 0.0015729700000000, 0.0005219500000000, -0.0003807300000000 ] - [ 0.0006531200000000, 0.0008296300000000, -0.0001511500000000 ] - [ -0.0002263600000000, -0.0000816300000000, -0.0001916100000000 ] - [ 0.0007204000000000, 0.0012921000000000, 0.0008429000000000 ] - [ -0.0001701600000000, -0.0001181000000000, 0.0002008400000000 ] - [ 0.0007204000000000, -0.0012921000000000, -0.0008429000000000 ] - [ -0.0001701600000000, 0.0001181000000000, -0.0002008400000000 ] - [ 0.0006531200000000, -0.0008296300000000, 0.0001511500000000 ] - [ -0.0002263600000000, 0.0000816300000000, 0.0001916100000000 ] - [ 0.0016739900000000, -0.0006550100000000, 0.0004780400000000 ] - [ 0.0025436600000000, -0.0015567100000000, 0.0004415800000000 ] - [ 0.0017238500000000, 0.0006149900000000, 0.0004827100000000 ] - [ 0.0026113800000000, 0.0020242200000000, 0.0011259700000000 ] - [ 0.0017238500000000, -0.0006149900000000, -0.0004827100000000 ] - [ 0.0026113800000000, -0.0020242200000000, -0.0011259700000000 ] - [ 0.0016739900000000, 0.0006550100000000, -0.0004780400000000 ] - [ 0.0025436600000000, 0.0015567100000000, -0.0004415800000000 ] - [ -0.0009922500000000, 0.0003665400000000, 0.0000195900000000 ] - [ 0.0017340600000000, 0.0012140400000000, 0.0005546000000000 ] - [ -0.0009922500000000, -0.0003665400000000, -0.0000195900000000 ] - [ 0.0017340600000000, -0.0012140400000000, -0.0005546000000000 ] - [ 0.0011687000000000, 0.0006498100000000, 0.0004658300000000 ] - [ -0.0016516400000000, -0.0001879200000000, 0.0000195900000000 ] - [ 0.0011687000000000, -0.0006498100000000, -0.0004658300000000 ] - [ -0.0016516400000000, 0.0001879200000000, -0.0000195900000000 ] - [ 0.0014057000000000, 0.0001348400000000, 0.0000582100000000 ] - [ -0.0006141300000000, 0.0003408600000000, -0.0000148100000000 ] - [ 0.0014057000000000, -0.0001348400000000, -0.0000582100000000 ] - [ -0.0006141300000000, -0.0003408600000000, 0.0000148100000000 ] - [ -0.0012737500000000, -0.0002125600000000, -0.0000115900000000 ] - [ 0.0007394300000000, -0.0004204300000000, 0.0000519700000000 ] - [ -0.0012737500000000, 0.0002125600000000, 0.0000115900000000 ] - [ 0.0007394300000000, 0.0004204300000000, -0.0000519700000000 ] - [ 0.0030300400000000, 0.0001344500000000, -0.0000010800000000 ] - [ -0.0012735800000000, 0.0001196600000000, -0.0000180800000000 ] - [ 0.0069494200000000, -0.0000991400000000, -0.0000146700000000 ] - [ -0.0012761100000000, -0.0001353500000000, -0.0000029400000000 ] - [ 0.0030300400000000, -0.0001344500000000, 0.0000010800000000 ] - [ -0.0012735800000000, -0.0001196600000000, 0.0000180800000000 ] - [ 0.0069494200000000, 0.0000991400000000, 0.0000146700000000 ] - [ -0.0012761100000000, 0.0001353500000000, 0.0000029400000000 ] - [ -0.0020065600000000, 0.0013413100000000, 0.0004885500000000 ] - [ -0.0020082200000000, -0.0010850200000000, -0.0005074700000000 ] - [ -0.0014716900000000, -0.0008038500000000, 0.0000392000000000 ] - [ -0.0014701700000000, 0.0005402700000000, -0.0000584300000000 ] - [ -0.0020065600000000, -0.0013413100000000, -0.0004885500000000 ] - [ -0.0020082200000000, 0.0010850200000000, 0.0005074700000000 ] - [ -0.0014716900000000, 0.0008038500000000, -0.0000392000000000 ] - [ -0.0014701700000000, -0.0005402700000000, 0.0000584300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0459863600000000, 0.0000204600000000 ] - [ 0.0000000000000000, -0.0000305600000000, -0.0000334300000000 ] - [ 0.0000000000000000, -0.0006788400000000, 0.0001970800000000 ] - [ 0.0000000000000000, -0.0000096200000000, 0.0000435000000000 ] - [ 0.0000000000000000, 0.0027189400000000, 0.0038146600000000 ] - [ 0.0000000000000000, -0.0001147700000000, 0.0000095900000000 ] - [ 0.0000000000000000, 0.0030289500000000, 0.0038502000000000 ] - [ 0.0000000000000000, 0.0001782500000000, 0.0000068400000000 ] - [ 0.0000029700000000, 0.0002435600000000, 0.0002323900000000 ] - [ -0.0000029700000000, 0.0002435600000000, 0.0002323900000000 ] - [ 0.0000028200000000, -0.0001169600000000, -0.0003557100000000 ] - [ -0.0000028200000000, -0.0001169600000000, -0.0003557100000000 ] - [ -0.0000349200000000, -0.0004608000000000, -0.0002463600000000 ] - [ 0.0000349200000000, -0.0004608000000000, -0.0002463600000000 ] - [ 0.0000352800000000, -0.0001616400000000, -0.0002473300000000 ] - [ -0.0000352800000000, -0.0001616400000000, -0.0002473300000000 ] - [ -0.0009367000000000, -0.0003672900000000, 0.0001334800000000 ] - [ 0.0023734400000000, 0.0037759700000000, -0.0013777000000000 ] - [ -0.0009186900000000, -0.0003735500000000, -0.0001384200000000 ] - [ -0.0006399000000000, -0.0002052900000000, -0.0005181300000000 ] - [ -0.0008930500000000, 0.0003183800000000, 0.0000900000000000 ] - [ -0.0012060400000000, 0.0004991900000000, -0.0002740300000000 ] - [ -0.0009090100000000, 0.0003401700000000, -0.0001146000000000 ] - [ -0.0042275900000000, 0.0045534000000000, -0.0016244200000000 ] - [ -0.0023734400000000, 0.0037759700000000, -0.0013777000000000 ] - [ 0.0009367000000000, -0.0003672900000000, 0.0001334800000000 ] - [ 0.0012060400000000, 0.0004991900000000, -0.0002740300000000 ] - [ 0.0008930500000000, 0.0003183800000000, 0.0000900000000000 ] - [ 0.0006399000000000, -0.0002052900000000, -0.0005181300000000 ] - [ 0.0009186900000000, -0.0003735500000000, -0.0001384200000000 ] - [ 0.0042275900000000, 0.0045534000000000, -0.0016244200000000 ] - [ 0.0009090100000000, 0.0003401700000000, -0.0001146000000000 ] - [ -0.0002518500000000, -0.0003842300000000, 0.0003989600000000 ] - [ -0.0010036800000000, -0.0004411700000000, 0.0002218100000000 ] - [ -0.0009984000000000, -0.0002177400000000, -0.0001406000000000 ] - [ -0.0008739300000000, -0.0002759100000000, -0.0000541500000000 ] - [ -0.0008430900000000, 0.0004944000000000, 0.0001063500000000 ] - [ -0.0009603700000000, 0.0004266900000000, 0.0001874800000000 ] - [ -0.0015831500000000, 0.0003252500000000, 0.0001540100000000 ] - [ -0.0008305800000000, 0.0002610900000000, -0.0000196900000000 ] - [ 0.0010036800000000, -0.0004411700000000, 0.0002218100000000 ] - [ 0.0002518500000000, -0.0003842300000000, 0.0003989600000000 ] - [ 0.0009603700000000, 0.0004266900000000, 0.0001874800000000 ] - [ 0.0008430900000000, 0.0004944000000000, 0.0001063500000000 ] - [ 0.0008739300000000, -0.0002759100000000, -0.0000541500000000 ] - [ 0.0009984000000000, -0.0002177400000000, -0.0001406000000000 ] - [ 0.0008305800000000, 0.0002610900000000, -0.0000196900000000 ] - [ 0.0015831500000000, 0.0003252500000000, 0.0001540100000000 ] - [ 0.0002775800000000, 0.0002860400000000, -0.0000454600000000 ] - [ 0.0007953200000000, 0.0021185300000000, -0.0002102300000000 ] - [ 0.0003811700000000, -0.0002755700000000, -0.0000462800000000 ] - [ -0.0001201700000000, 0.0015505100000000, -0.0001909200000000 ] - [ 0.0001201700000000, 0.0015505100000000, -0.0001909200000000 ] - [ -0.0003811700000000, -0.0002755700000000, -0.0000462800000000 ] - [ -0.0007953200000000, 0.0021185300000000, -0.0002102300000000 ] - [ -0.0002775800000000, 0.0002860400000000, -0.0000454600000000 ] - [ 0.0012067300000000, -0.0012214200000000, 0.0009967000000000 ] - [ 0.0002693600000000, 0.0002726600000000, 0.0000074700000000 ] - [ -0.0005611300000000, -0.0017864800000000, 0.0010074100000000 ] - [ 0.0003862600000000, -0.0002904700000000, 0.0000049700000000 ] - [ -0.0003862600000000, -0.0002904700000000, 0.0000049700000000 ] - [ 0.0005611300000000, -0.0017864800000000, 0.0010074100000000 ] - [ -0.0002693600000000, 0.0002726600000000, 0.0000074700000000 ] - [ -0.0012067300000000, -0.0012214200000000, 0.0009967000000000 ] - [ 0.0000000000000000, 0.0000516700000000, 0.0002974700000000 ] - [ 0.0000000000000000, 0.0002434600000000, 0.0001292800000000 ] - [ 0.0000000000000000, 0.0107817400000000, -0.0017736300000000 ] - [ 0.0000000000000000, -0.0001555600000000, 0.0000002500000000 ] - [ 0.0000000000000000, -0.0002657200000000, 0.0002669300000000 ] - [ 0.0000000000000000, -0.0001684200000000, -0.0000260800000000 ] - [ 0.0000000000000000, 0.0122159300000000, -0.0019113200000000 ] - [ 0.0000000000000000, 0.0001694000000000, -0.0000408600000000 ] - [ -0.0002308300000000, 0.0001262700000000, 0.0000274600000000 ] - [ 0.0002308300000000, 0.0001262700000000, 0.0000274600000000 ] - [ -0.0002274100000000, -0.0000727100000000, -0.0001308400000000 ] - [ 0.0002274100000000, -0.0000727100000000, -0.0001308400000000 ] - [ 0.0002355100000000, -0.0002135300000000, -0.0000449500000000 ] - [ -0.0002355100000000, -0.0002135300000000, -0.0000449500000000 ] - [ 0.0002286300000000, 0.0002834200000000, -0.0002141500000000 ] - [ -0.0002286300000000, 0.0002834200000000, -0.0002141500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000166400000000, -0.0136520800000000 ] - [ 0.0000000000000000, -0.0000340500000000, -0.0002779100000000 ] - [ 0.0000000000000000, -0.0001951800000000, 0.0045905700000000 ] - [ 0.0000000000000000, -0.0000503400000000, 0.0002701400000000 ] - [ 0.0000000000000000, 0.0031415200000000, 0.0009202400000000 ] - [ 0.0000000000000000, -0.0000547200000000, -0.0000036400000000 ] - [ 0.0000000000000000, 0.0034788700000000, 0.0009128100000000 ] - [ 0.0000000000000000, 0.0002556500000000, -0.0000131500000000 ] - [ -0.0000011500000000, 0.0002265100000000, -0.0002956800000000 ] - [ 0.0000011500000000, 0.0002265100000000, -0.0002956800000000 ] - [ -0.0000011700000000, 0.0003594700000000, 0.0003002300000000 ] - [ 0.0000011700000000, 0.0003594700000000, 0.0003002300000000 ] - [ -0.0010762900000000, -0.0011328600000000, 0.0000080600000000 ] - [ 0.0010762900000000, -0.0011328600000000, 0.0000080600000000 ] - [ 0.0010778800000000, -0.0008251700000000, 0.0000084700000000 ] - [ -0.0010778800000000, -0.0008251700000000, 0.0000084700000000 ] - [ -0.0009291800000000, -0.0003627100000000, 0.0000913000000000 ] - [ -0.0009841400000000, -0.0023864200000000, -0.0001788400000000 ] - [ -0.0009373700000000, -0.0003590700000000, -0.0000863900000000 ] - [ -0.0008463000000000, -0.0006930100000000, 0.0003499500000000 ] - [ -0.0009782100000000, 0.0003852100000000, 0.0002094000000000 ] - [ -0.0010397400000000, 0.0000375200000000, 0.0006244700000000 ] - [ -0.0009531500000000, 0.0003636100000000, -0.0001829800000000 ] - [ -0.0008931300000000, -0.0016637100000000, -0.0004376700000000 ] - [ 0.0009841400000000, -0.0023864200000000, -0.0001788400000000 ] - [ 0.0009291800000000, -0.0003627100000000, 0.0000913000000000 ] - [ 0.0010397400000000, 0.0000375200000000, 0.0006244700000000 ] - [ 0.0009782100000000, 0.0003852100000000, 0.0002094000000000 ] - [ 0.0008463000000000, -0.0006930100000000, 0.0003499500000000 ] - [ 0.0009373700000000, -0.0003590700000000, -0.0000863900000000 ] - [ 0.0008931300000000, -0.0016637100000000, -0.0004376700000000 ] - [ 0.0009531500000000, 0.0003636100000000, -0.0001829800000000 ] - [ 0.0002011600000000, 0.0004748800000000, -0.0015563700000000 ] - [ -0.0011446400000000, -0.0003423400000000, 0.0000771000000000 ] - [ 0.0005444900000000, 0.0009760200000000, 0.0019613000000000 ] - [ -0.0012693800000000, -0.0003831600000000, -0.0001425100000000 ] - [ -0.0024424900000000, 0.0017104600000000, 0.0022415000000000 ] - [ -0.0006276200000000, 0.0003504400000000, 0.0001403100000000 ] - [ -0.0021001400000000, 0.0012056300000000, -0.0018327600000000 ] - [ -0.0007527200000000, 0.0003915600000000, -0.0002062500000000 ] - [ 0.0011446400000000, -0.0003423400000000, 0.0000771000000000 ] - [ -0.0002011600000000, 0.0004748800000000, -0.0015563700000000 ] - [ 0.0006276200000000, 0.0003504400000000, 0.0001403100000000 ] - [ 0.0024424900000000, 0.0017104600000000, 0.0022415000000000 ] - [ 0.0012693800000000, -0.0003831600000000, -0.0001425100000000 ] - [ -0.0005444900000000, 0.0009760200000000, 0.0019613000000000 ] - [ 0.0007527200000000, 0.0003915600000000, -0.0002062500000000 ] - [ 0.0021001400000000, 0.0012056300000000, -0.0018327600000000 ] - [ 0.0000113700000000, 0.0003244700000000, 0.0000275500000000 ] - [ 0.0015544200000000, -0.0002455500000000, 0.0006285100000000 ] - [ 0.0006434900000000, -0.0002286300000000, 0.0000266000000000 ] - [ -0.0009855600000000, -0.0008137300000000, 0.0005220400000000 ] - [ 0.0009855600000000, -0.0008137300000000, 0.0005220400000000 ] - [ -0.0006434900000000, -0.0002286300000000, 0.0000266000000000 ] - [ -0.0015544200000000, -0.0002455500000000, 0.0006285100000000 ] - [ -0.0000113700000000, 0.0003244700000000, 0.0000275500000000 ] - [ 0.0003080800000000, 0.0002043500000000, -0.0000128200000000 ] - [ 0.0003499300000000, 0.0001815500000000, -0.0000106500000000 ] - [ 0.0003525100000000, -0.0003488000000000, -0.0000219200000000 ] - [ 0.0003065500000000, -0.0003706100000000, -0.0000069000000000 ] - [ -0.0003065500000000, -0.0003706100000000, -0.0000069000000000 ] - [ -0.0003525100000000, -0.0003488000000000, -0.0000219200000000 ] - [ -0.0003499300000000, 0.0001815500000000, -0.0000106500000000 ] - [ -0.0003080800000000, 0.0002043500000000, -0.0000128200000000 ] - [ 0.0000000000000000, 0.0003784100000000, -0.0016742400000000 ] - [ 0.0000000000000000, 0.0000972100000000, -0.0001545200000000 ] - [ 0.0000000000000000, 0.0013105400000000, 0.0039016300000000 ] - [ 0.0000000000000000, -0.0001464000000000, 0.0001294200000000 ] - [ 0.0000000000000000, 0.0001137900000000, -0.0016823300000000 ] - [ 0.0000000000000000, -0.0001459400000000, -0.0001259200000000 ] - [ 0.0000000000000000, 0.0014965800000000, 0.0039047100000000 ] - [ 0.0000000000000000, 0.0001313300000000, 0.0001230200000000 ] - [ 0.0011553200000000, -0.0004997300000000, -0.0016791100000000 ] - [ -0.0011553200000000, -0.0004997300000000, -0.0016791100000000 ] - [ -0.0006743700000000, -0.0004704400000000, 0.0012552900000000 ] - [ 0.0006743700000000, -0.0004704400000000, 0.0012552900000000 ] - [ -0.0011520200000000, -0.0007583600000000, -0.0016692700000000 ] - [ 0.0011520200000000, -0.0007583600000000, -0.0016692700000000 ] - [ 0.0006729800000000, -0.0002043300000000, 0.0012636600000000 ] - [ -0.0006729800000000, -0.0002043300000000, 0.0012636600000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0032193200000000, -0.0000119400000000, -0.0000029000000000 ] - [ 0.0011154900000000, -0.0000023800000000, 0.0000001900000000 ] - [ -0.0032193200000000, -0.0000119400000000, 0.0000029000000000 ] - [ 0.0011154900000000, -0.0000023800000000, -0.0000001900000000 ] - [ -0.0127084700000000, -0.0000078900000000, 0.0000000000000000 ] - [ 0.0011933900000000, -0.0001551000000000, 0.0000000000000000 ] - [ -0.0014793700000000, 0.0001535400000000, 0.0000000000000000 ] - [ 0.0009574600000000, 0.0001530900000000, 0.0000000000000000 ] - [ 0.0012291900000000, 0.0000350000000000, 0.0010789400000000 ] - [ 0.0012276400000000, -0.0000372100000000, -0.0010753300000000 ] - [ 0.0012291900000000, 0.0000350000000000, -0.0010789400000000 ] - [ 0.0012276400000000, -0.0000372100000000, 0.0010753300000000 ] - [ 0.0021937500000000, -0.0005596400000000, 0.0000000000000000 ] - [ 0.0021903800000000, 0.0002510900000000, 0.0000000000000000 ] - [ 0.0002476700000000, 0.0002177800000000, 0.0000000000000000 ] - [ 0.0002503700000000, 0.0000911900000000, 0.0000000000000000 ] - [ -0.0003562700000000, -0.0001846400000000, -0.0000566900000000 ] - [ -0.0024068800000000, -0.0013186400000000, -0.0026481300000000 ] - [ -0.0003562700000000, -0.0001846400000000, 0.0000566900000000 ] - [ -0.0024068800000000, -0.0013186400000000, 0.0026481300000000 ] - [ -0.0002681100000000, 0.0001185800000000, -0.0002017000000000 ] - [ -0.0036743900000000, 0.0016413500000000, 0.0020602700000000 ] - [ -0.0002681100000000, 0.0001185800000000, 0.0002017000000000 ] - [ -0.0036743900000000, 0.0016413500000000, -0.0020602700000000 ] - [ -0.0005488100000000, 0.0005875300000000, 0.0029216100000000 ] - [ 0.0015289600000000, -0.0005432200000000, 0.0003322400000000 ] - [ -0.0017999500000000, -0.0009095900000000, -0.0017898800000000 ] - [ 0.0016439900000000, 0.0006225900000000, 0.0004945400000000 ] - [ -0.0005488100000000, 0.0005875300000000, -0.0029216100000000 ] - [ 0.0015289600000000, -0.0005432200000000, -0.0003322400000000 ] - [ -0.0017999500000000, -0.0009095900000000, 0.0017898800000000 ] - [ 0.0016439900000000, 0.0006225900000000, -0.0004945400000000 ] - [ -0.0010717000000000, -0.0004866200000000, 0.0007583100000000 ] - [ -0.0003683300000000, -0.0001853100000000, -0.0000702900000000 ] - [ -0.0010717000000000, -0.0004866200000000, -0.0007583100000000 ] - [ -0.0003683300000000, -0.0001853100000000, 0.0000702900000000 ] - [ 0.0003736900000000, 0.0004688100000000, -0.0009195200000000 ] - [ -0.0002801600000000, 0.0001175300000000, -0.0001833800000000 ] - [ 0.0003736900000000, 0.0004688100000000, 0.0009195200000000 ] - [ -0.0002801600000000, 0.0001175300000000, 0.0001833800000000 ] - [ 0.0015267300000000, -0.0005473600000000, 0.0003525100000000 ] - [ 0.0008252100000000, -0.0002467800000000, -0.0004731000000000 ] - [ 0.0016126600000000, 0.0006150600000000, 0.0004646700000000 ] - [ 0.0022584000000000, 0.0002687100000000, 0.0011931900000000 ] - [ 0.0015267300000000, -0.0005473600000000, -0.0003525100000000 ] - [ 0.0008252100000000, -0.0002467800000000, 0.0004731000000000 ] - [ 0.0016126600000000, 0.0006150600000000, -0.0004646700000000 ] - [ 0.0022584000000000, 0.0002687100000000, -0.0011931900000000 ] - [ -0.0006575300000000, 0.0004083800000000, 0.0000000000000000 ] - [ 0.0012373200000000, 0.0003167800000000, 0.0000000000000000 ] - [ -0.0008805400000000, -0.0003548100000000, 0.0000000000000000 ] - [ 0.0002137100000000, 0.0013480900000000, 0.0000000000000000 ] - [ -0.0004099500000000, -0.0018786000000000, 0.0000000000000000 ] - [ -0.0015438600000000, -0.0001982700000000, 0.0000000000000000 ] - [ 0.0005786900000000, 0.0002390800000000, 0.0000000000000000 ] - [ -0.0013222700000000, 0.0001447300000000, 0.0000000000000000 ] - [ 0.0014559000000000, -0.0001178700000000, 0.0000000000000000 ] - [ -0.0005524300000000, 0.0003549100000000, 0.0000000000000000 ] - [ 0.0033967400000000, 0.0001469500000000, 0.0000000000000000 ] - [ -0.0010566800000000, -0.0003809500000000, 0.0000000000000000 ] - [ -0.0017225600000000, -0.0001699800000000, 0.0000000000000000 ] - [ 0.0025627200000000, -0.0008398900000000, 0.0000000000000000 ] - [ -0.0012158400000000, 0.0001978900000000, 0.0000000000000000 ] - [ 0.0007803100000000, 0.0006657500000000, 0.0000000000000000 ] - [ 0.0042703400000000, 0.0001371600000000, 0.0000049800000000 ] - [ -0.0013007000000000, 0.0001206100000000, -0.0000205800000000 ] - [ 0.0067682200000000, -0.0001382200000000, -0.0000511900000000 ] - [ -0.0011962100000000, -0.0001365900000000, -0.0000001800000000 ] - [ 0.0067682200000000, -0.0001382200000000, 0.0000511900000000 ] - [ -0.0011962100000000, -0.0001365900000000, 0.0000001800000000 ] - [ 0.0042703400000000, 0.0001371600000000, -0.0000049800000000 ] - [ -0.0013007000000000, 0.0001206100000000, 0.0000205800000000 ] - [ -0.0013021400000000, -0.0000419400000000, 0.0005956400000000 ] - [ -0.0013004600000000, 0.0003058900000000, -0.0006046700000000 ] - [ -0.0010697700000000, 0.0001142000000000, -0.0010199000000000 ] - [ -0.0010717900000000, -0.0003757100000000, 0.0010023000000000 ] - [ -0.0010697700000000, 0.0001142000000000, 0.0010199000000000 ] - [ -0.0010717900000000, -0.0003757100000000, -0.0010023000000000 ] - [ -0.0013021400000000, -0.0000419400000000, -0.0005956400000000 ] - [ -0.0013004600000000, 0.0003058900000000, 0.0006046700000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0028855200000000, 0.0033310300000000 ] - [ 0.0000000000000000, 0.0000361300000000, 0.0000989900000000 ] - [ 0.0000000000000000, 0.0028855200000000, -0.0033310300000000 ] - [ 0.0000000000000000, 0.0000361300000000, -0.0000989900000000 ] - [ 0.0000000000000000, -0.0140557000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004621100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004147700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001909700000000, 0.0000000000000000 ] - [ -0.0008540800000000, -0.0003043100000000, -0.0009773400000000 ] - [ 0.0008540800000000, -0.0003043100000000, -0.0009773400000000 ] - [ -0.0008540800000000, -0.0003043100000000, 0.0009773400000000 ] - [ 0.0008540800000000, -0.0003043100000000, 0.0009773400000000 ] - [ 0.0004054700000000, 0.0020101000000000, 0.0000000000000000 ] - [ -0.0004054700000000, 0.0020101000000000, 0.0000000000000000 ] - [ 0.0000616500000000, -0.0000030400000000, 0.0000000000000000 ] - [ -0.0000616500000000, -0.0000030400000000, 0.0000000000000000 ] - [ -0.0009422000000000, -0.0004017500000000, 0.0001283700000000 ] - [ -0.0015055000000000, -0.0012043400000000, -0.0009193300000000 ] - [ -0.0009422000000000, -0.0004017500000000, -0.0001283700000000 ] - [ -0.0015055000000000, -0.0012043400000000, 0.0009193300000000 ] - [ -0.0010194800000000, 0.0004953900000000, 0.0002526400000000 ] - [ -0.0010852100000000, 0.0022940300000000, 0.0012184400000000 ] - [ -0.0010194800000000, 0.0004953900000000, -0.0002526400000000 ] - [ -0.0010852100000000, 0.0022940300000000, -0.0012184400000000 ] - [ 0.0015055000000000, -0.0012043400000000, -0.0009193300000000 ] - [ 0.0009422000000000, -0.0004017500000000, 0.0001283700000000 ] - [ 0.0010852100000000, 0.0022940300000000, 0.0012184400000000 ] - [ 0.0010194800000000, 0.0004953900000000, 0.0002526400000000 ] - [ 0.0015055000000000, -0.0012043400000000, 0.0009193300000000 ] - [ 0.0009422000000000, -0.0004017500000000, -0.0001283700000000 ] - [ 0.0010852100000000, 0.0022940300000000, -0.0012184400000000 ] - [ 0.0010194800000000, 0.0004953900000000, -0.0002526400000000 ] - [ -0.0007801400000000, 0.0000783500000000, 0.0002006900000000 ] - [ -0.0008972000000000, -0.0004093000000000, 0.0001894700000000 ] - [ -0.0007801400000000, 0.0000783500000000, -0.0002006900000000 ] - [ -0.0008972000000000, -0.0004093000000000, -0.0001894700000000 ] - [ 0.0002338300000000, -0.0009021400000000, -0.0008271300000000 ] - [ -0.0011405800000000, 0.0003221800000000, 0.0001461800000000 ] - [ 0.0002338300000000, -0.0009021400000000, 0.0008271300000000 ] - [ -0.0011405800000000, 0.0003221800000000, -0.0001461800000000 ] - [ 0.0008972000000000, -0.0004093000000000, 0.0001894700000000 ] - [ 0.0007801400000000, 0.0000783500000000, 0.0002006900000000 ] - [ 0.0011405800000000, 0.0003221800000000, 0.0001461800000000 ] - [ -0.0002338300000000, -0.0009021400000000, -0.0008271300000000 ] - [ 0.0008972000000000, -0.0004093000000000, -0.0001894700000000 ] - [ 0.0007801400000000, 0.0000783500000000, -0.0002006900000000 ] - [ 0.0011405800000000, 0.0003221800000000, -0.0001461800000000 ] - [ -0.0002338300000000, -0.0009021400000000, 0.0008271300000000 ] - [ 0.0003327700000000, 0.0001814000000000, 0.0000000000000000 ] - [ 0.0004110000000000, -0.0001537000000000, 0.0000000000000000 ] - [ 0.0000388000000000, -0.0002840400000000, 0.0000000000000000 ] - [ 0.0034522100000000, -0.0013617000000000, 0.0000000000000000 ] - [ -0.0034522100000000, -0.0013617000000000, 0.0000000000000000 ] - [ -0.0000388000000000, -0.0002840400000000, 0.0000000000000000 ] - [ -0.0004110000000000, -0.0001537000000000, 0.0000000000000000 ] - [ -0.0003327700000000, 0.0001814000000000, 0.0000000000000000 ] - [ -0.0000264200000000, 0.0009686400000000, 0.0000000000000000 ] - [ 0.0003301500000000, 0.0003597600000000, 0.0000000000000000 ] - [ 0.0006881600000000, 0.0005468700000000, 0.0000000000000000 ] - [ -0.0002043700000000, -0.0002800800000000, 0.0000000000000000 ] - [ 0.0002043700000000, -0.0002800800000000, 0.0000000000000000 ] - [ -0.0006881600000000, 0.0005468700000000, 0.0000000000000000 ] - [ -0.0003301500000000, 0.0003597600000000, 0.0000000000000000 ] - [ 0.0000264200000000, 0.0009686400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0021596400000000, -0.0008485900000000 ] - [ 0.0000000000000000, -0.0000701300000000, -0.0001501200000000 ] - [ 0.0000000000000000, 0.0039756100000000, 0.0047274000000000 ] - [ 0.0000000000000000, -0.0000148900000000, 0.0000064100000000 ] - [ 0.0000000000000000, 0.0039756100000000, -0.0047274000000000 ] - [ 0.0000000000000000, -0.0000148900000000, -0.0000064100000000 ] - [ 0.0000000000000000, -0.0021596400000000, 0.0008485900000000 ] - [ 0.0000000000000000, -0.0000701300000000, 0.0001501200000000 ] - [ -0.0006573800000000, 0.0011449400000000, 0.0004081600000000 ] - [ 0.0006573800000000, 0.0011449400000000, 0.0004081600000000 ] - [ 0.0000750900000000, -0.0009534500000000, 0.0001013200000000 ] - [ -0.0000750900000000, -0.0009534500000000, 0.0001013200000000 ] - [ 0.0000750900000000, -0.0009534500000000, -0.0001013200000000 ] - [ -0.0000750900000000, -0.0009534500000000, -0.0001013200000000 ] - [ -0.0006573800000000, 0.0011449400000000, -0.0004081600000000 ] - [ 0.0006573800000000, 0.0011449400000000, -0.0004081600000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0028765000000000, -0.0032892600000000 ] - [ 0.0000000000000000, -0.0000392100000000, -0.0000986700000000 ] - [ 0.0000000000000000, -0.0028765000000000, 0.0032892600000000 ] - [ 0.0000000000000000, -0.0000392100000000, 0.0000986700000000 ] - [ 0.0000000000000000, 0.0139116100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001526600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001062200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001182600000000, 0.0000000000000000 ] - [ 0.0008522600000000, 0.0003041900000000, 0.0009807000000000 ] - [ -0.0008522600000000, 0.0003041900000000, 0.0009807000000000 ] - [ 0.0008522600000000, 0.0003041900000000, -0.0009807000000000 ] - [ -0.0008522600000000, 0.0003041900000000, -0.0009807000000000 ] - [ -0.0004042100000000, -0.0023098500000000, 0.0000000000000000 ] - [ 0.0004042100000000, -0.0023098500000000, 0.0000000000000000 ] - [ -0.0000638500000000, 0.0003057000000000, 0.0000000000000000 ] - [ 0.0000638500000000, 0.0003057000000000, 0.0000000000000000 ] - [ -0.0009439200000000, -0.0003256300000000, 0.0001473400000000 ] - [ -0.0003639500000000, 0.0004898000000000, 0.0011746000000000 ] - [ -0.0009439200000000, -0.0003256300000000, -0.0001473400000000 ] - [ -0.0003639500000000, 0.0004898000000000, -0.0011746000000000 ] - [ -0.0008945800000000, 0.0002467100000000, 0.0000407800000000 ] - [ -0.0008159000000000, -0.0015721100000000, -0.0009470100000000 ] - [ -0.0008945800000000, 0.0002467100000000, -0.0000407800000000 ] - [ -0.0008159000000000, -0.0015721100000000, 0.0009470100000000 ] - [ 0.0003639500000000, 0.0004898000000000, 0.0011746000000000 ] - [ 0.0009439200000000, -0.0003256300000000, 0.0001473400000000 ] - [ 0.0008159000000000, -0.0015721100000000, -0.0009470100000000 ] - [ 0.0008945800000000, 0.0002467100000000, 0.0000407800000000 ] - [ 0.0003639500000000, 0.0004898000000000, -0.0011746000000000 ] - [ 0.0009439200000000, -0.0003256300000000, -0.0001473400000000 ] - [ 0.0008159000000000, -0.0015721100000000, 0.0009470100000000 ] - [ 0.0008945800000000, 0.0002467100000000, -0.0000407800000000 ] - [ -0.0011139600000000, -0.0008084300000000, 0.0000822800000000 ] - [ -0.0009960900000000, -0.0003217100000000, 0.0000916500000000 ] - [ -0.0011139600000000, -0.0008084300000000, -0.0000822800000000 ] - [ -0.0009960900000000, -0.0003217100000000, -0.0000916500000000 ] - [ -0.0021248900000000, 0.0016253200000000, 0.0011012600000000 ] - [ -0.0007523100000000, 0.0004094500000000, 0.0001331400000000 ] - [ -0.0021248900000000, 0.0016253200000000, -0.0011012600000000 ] - [ -0.0007523100000000, 0.0004094500000000, -0.0001331400000000 ] - [ 0.0009960900000000, -0.0003217100000000, 0.0000916500000000 ] - [ 0.0011139600000000, -0.0008084300000000, 0.0000822800000000 ] - [ 0.0007523100000000, 0.0004094500000000, 0.0001331400000000 ] - [ 0.0021248900000000, 0.0016253200000000, 0.0011012600000000 ] - [ 0.0009960900000000, -0.0003217100000000, -0.0000916500000000 ] - [ 0.0011139600000000, -0.0008084300000000, -0.0000822800000000 ] - [ 0.0007523100000000, 0.0004094500000000, -0.0001331400000000 ] - [ 0.0021248900000000, 0.0016253200000000, -0.0011012600000000 ] - [ 0.0003357800000000, 0.0003718500000000, 0.0000000000000000 ] - [ 0.0002570400000000, 0.0007110500000000, 0.0000000000000000 ] - [ 0.0006276300000000, -0.0002688200000000, 0.0000000000000000 ] - [ -0.0027933800000000, 0.0008598500000000, 0.0000000000000000 ] - [ 0.0027933800000000, 0.0008598500000000, 0.0000000000000000 ] - [ -0.0006276300000000, -0.0002688200000000, 0.0000000000000000 ] - [ -0.0002570400000000, 0.0007110500000000, 0.0000000000000000 ] - [ -0.0003357800000000, 0.0003718500000000, 0.0000000000000000 ] - [ 0.0007043600000000, -0.0004236500000000, 0.0000000000000000 ] - [ 0.0003374700000000, 0.0001938500000000, 0.0000000000000000 ] - [ 0.0000916500000000, -0.0011988900000000, 0.0000000000000000 ] - [ 0.0008748200000000, -0.0002696800000000, 0.0000000000000000 ] - [ -0.0008748200000000, -0.0002696800000000, 0.0000000000000000 ] - [ -0.0000916500000000, -0.0011988900000000, 0.0000000000000000 ] - [ -0.0003374700000000, 0.0001938500000000, 0.0000000000000000 ] - [ -0.0007043600000000, -0.0004236500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024368100000000, 0.0008518000000000 ] - [ 0.0000000000000000, 0.0003116900000000, 0.0001052900000000 ] - [ 0.0000000000000000, -0.0042996700000000, -0.0047768900000000 ] - [ 0.0000000000000000, -0.0002616700000000, -0.0000058600000000 ] - [ 0.0000000000000000, -0.0042996700000000, 0.0047768900000000 ] - [ 0.0000000000000000, -0.0002616700000000, 0.0000058600000000 ] - [ 0.0000000000000000, 0.0024368100000000, -0.0008518000000000 ] - [ 0.0000000000000000, 0.0003116900000000, -0.0001052900000000 ] - [ 0.0006550400000000, -0.0008700600000000, -0.0004140200000000 ] - [ -0.0006550400000000, -0.0008700600000000, -0.0004140200000000 ] - [ -0.0000726500000000, 0.0006819500000000, -0.0001147500000000 ] - [ 0.0000726500000000, 0.0006819500000000, -0.0001147500000000 ] - [ -0.0000726500000000, 0.0006819500000000, 0.0001147500000000 ] - [ 0.0000726500000000, 0.0006819500000000, 0.0001147500000000 ] - [ 0.0006550400000000, -0.0008700600000000, 0.0004140200000000 ] - [ -0.0006550400000000, -0.0008700600000000, 0.0004140200000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0038418400000000, 0.0009088900000000 ] - [ 0.0000000000000000, 0.0000094100000000, -0.0000070800000000 ] - [ 0.0000000000000000, -0.0038215400000000, 0.0009139700000000 ] - [ 0.0000000000000000, -0.0000108800000000, -0.0000063200000000 ] - [ 0.0000000000000000, -0.0004119400000000, -0.0538208000000000 ] - [ 0.0000000000000000, -0.0001489900000000, -0.0000136400000000 ] - [ 0.0000000000000000, 0.0001437400000000, 0.0008720100000000 ] - [ 0.0000000000000000, 0.0001457600000000, -0.0000087100000000 ] - [ -0.0000312100000000, -0.0002492800000000, -0.0000055200000000 ] - [ 0.0000312100000000, -0.0002492800000000, -0.0000055200000000 ] - [ 0.0000338500000000, 0.0002476300000000, 0.0000015800000000 ] - [ -0.0000338500000000, 0.0002476300000000, 0.0000015800000000 ] - [ -0.0000035300000000, -0.0001472300000000, 0.0002698100000000 ] - [ 0.0000035300000000, -0.0001472300000000, 0.0002698100000000 ] - [ 0.0000020900000000, 0.0001488500000000, 0.0001553500000000 ] - [ -0.0000020900000000, 0.0001488500000000, 0.0001553500000000 ] - [ -0.0009194200000000, -0.0003574000000000, 0.0001258400000000 ] - [ -0.0043568900000000, -0.0009689100000000, 0.0052846100000000 ] - [ -0.0009219900000000, -0.0003481400000000, -0.0001187600000000 ] - [ 0.0025012600000000, 0.0002847000000000, 0.0049534400000000 ] - [ -0.0008874200000000, 0.0003457900000000, 0.0001092900000000 ] - [ -0.0001602100000000, 0.0010587200000000, -0.0002360400000000 ] - [ -0.0009228200000000, 0.0003450500000000, -0.0001186600000000 ] - [ -0.0016840900000000, -0.0003589800000000, -0.0004883200000000 ] - [ 0.0043568900000000, -0.0009689100000000, 0.0052846100000000 ] - [ 0.0009194200000000, -0.0003574000000000, 0.0001258400000000 ] - [ 0.0001602100000000, 0.0010587200000000, -0.0002360400000000 ] - [ 0.0008874200000000, 0.0003457900000000, 0.0001092900000000 ] - [ -0.0025012600000000, 0.0002847000000000, 0.0049534400000000 ] - [ 0.0009219900000000, -0.0003481400000000, -0.0001187600000000 ] - [ 0.0016840900000000, -0.0003589800000000, -0.0004883200000000 ] - [ 0.0009228200000000, 0.0003450500000000, -0.0001186600000000 ] - [ -0.0009638400000000, -0.0003679200000000, 0.0001101200000000 ] - [ -0.0008603700000000, -0.0003364800000000, 0.0000922500000000 ] - [ -0.0008648400000000, -0.0003333400000000, -0.0001251100000000 ] - [ -0.0009701500000000, -0.0003647300000000, -0.0001466800000000 ] - [ -0.0013950300000000, -0.0000491000000000, -0.0000859000000000 ] - [ -0.0008885500000000, 0.0002790600000000, 0.0000194300000000 ] - [ -0.0004396200000000, 0.0007516900000000, -0.0003322600000000 ] - [ -0.0009448600000000, 0.0004208400000000, -0.0002206500000000 ] - [ 0.0008603700000000, -0.0003364800000000, 0.0000922500000000 ] - [ 0.0009638400000000, -0.0003679200000000, 0.0001101200000000 ] - [ 0.0008885500000000, 0.0002790600000000, 0.0000194300000000 ] - [ 0.0013950300000000, -0.0000491000000000, -0.0000859000000000 ] - [ 0.0009701500000000, -0.0003647300000000, -0.0001466800000000 ] - [ 0.0008648400000000, -0.0003333400000000, -0.0001251100000000 ] - [ 0.0009448600000000, 0.0004208400000000, -0.0002206500000000 ] - [ 0.0004396200000000, 0.0007516900000000, -0.0003322600000000 ] - [ 0.0003251800000000, 0.0002822600000000, 0.0000466200000000 ] - [ 0.0003267900000000, 0.0002811400000000, -0.0007499000000000 ] - [ 0.0003257300000000, -0.0002837200000000, 0.0000453700000000 ] - [ 0.0003267700000000, -0.0002873700000000, 0.0018155200000000 ] - [ -0.0003267700000000, -0.0002873700000000, 0.0018155200000000 ] - [ -0.0003257300000000, -0.0002837200000000, 0.0000453700000000 ] - [ -0.0003267900000000, 0.0002811400000000, -0.0007499000000000 ] - [ -0.0003251800000000, 0.0002822600000000, 0.0000466200000000 ] - [ 0.0003166100000000, 0.0002869500000000, -0.0028918200000000 ] - [ 0.0003255000000000, 0.0002817900000000, 0.0000072700000000 ] - [ 0.0003116500000000, -0.0002732700000000, 0.0021448500000000 ] - [ 0.0003220400000000, -0.0002852600000000, -0.0000314700000000 ] - [ -0.0003220400000000, -0.0002852600000000, -0.0000314700000000 ] - [ -0.0003116500000000, -0.0002732700000000, 0.0021448500000000 ] - [ -0.0003255000000000, 0.0002817900000000, 0.0000072700000000 ] - [ -0.0003166100000000, 0.0002869500000000, -0.0028918200000000 ] - [ 0.0000000000000000, -0.0004829500000000, 0.0002353600000000 ] - [ 0.0000000000000000, 0.0002316400000000, 0.0001139500000000 ] - [ 0.0000000000000000, 0.0005087400000000, 0.0160731800000000 ] - [ 0.0000000000000000, -0.0001582100000000, 0.0000125700000000 ] - [ 0.0000000000000000, -0.0006517200000000, 0.0147828500000000 ] - [ 0.0000000000000000, -0.0001745700000000, -0.0000395000000000 ] - [ 0.0000000000000000, 0.0008183700000000, 0.0001959000000000 ] - [ 0.0000000000000000, 0.0001817900000000, -0.0000443600000000 ] - [ 0.0000949900000000, 0.0003012900000000, 0.0001587200000000 ] - [ -0.0000949900000000, 0.0003012900000000, 0.0001587200000000 ] - [ 0.0002862200000000, -0.0002011700000000, 0.0000716700000000 ] - [ -0.0002862200000000, -0.0002011700000000, 0.0000716700000000 ] - [ -0.0002863500000000, -0.0001638100000000, -0.0000269300000000 ] - [ 0.0002863500000000, -0.0001638100000000, -0.0000269300000000 ] - [ -0.0000949900000000, 0.0000501200000000, 0.0000821200000000 ] - [ 0.0000949900000000, 0.0000501200000000, 0.0000821200000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006260000000000, -0.0000133500000000, 0.0000160100000000 ] - [ -0.0014704400000000, 0.0032262000000000, -0.0000401800000000 ] - [ 0.0006279100000000, -0.0000019200000000, -0.0000005500000000 ] - [ -0.0011006300000000, 0.0002881200000000, -0.0000912700000000 ] - [ 0.0005822600000000, -0.0001495900000000, 0.0000081200000000 ] - [ -0.0014780900000000, -0.0007141300000000, -0.0033481900000000 ] - [ 0.0006841200000000, 0.0002082800000000, 0.0000089000000000 ] - [ -0.0027184200000000, 0.0002707600000000, 0.0007756200000000 ] - [ 0.0015975900000000, 0.0006663900000000, 0.0011334800000000 ] - [ 0.0007103500000000, -0.0000902300000000, -0.0002035600000000 ] - [ 0.0016521100000000, -0.0000863200000000, -0.0014851100000000 ] - [ 0.0007753700000000, 0.0000358600000000, 0.0003159800000000 ] - [ -0.0001122600000000, 0.0000137800000000, -0.0000328800000000 ] - [ 0.0005677300000000, -0.0001003200000000, 0.0000786400000000 ] - [ 0.0013087100000000, -0.0010208200000000, -0.0004554800000000 ] - [ 0.0006620600000000, 0.0003417300000000, 0.0000455100000000 ] - [ -0.2744028700000000, -0.1013101700000000, 0.1278084700000000 ] - [ -0.0005191600000000, -0.0002125900000000, -0.0000528300000000 ] - [ -0.0038651100000000, -0.0021692800000000, -0.0015362600000000 ] - [ -0.0005250700000000, -0.0002170700000000, 0.0000576900000000 ] - [ -0.0017528200000000, 0.0008637200000000, -0.0002011400000000 ] - [ -0.0005602400000000, 0.0002319300000000, -0.0000202200000000 ] - [ -0.0021667200000000, 0.0005564600000000, -0.0003749500000000 ] - [ -0.0005581300000000, 0.0002263400000000, 0.0000339100000000 ] - [ 0.0013774000000000, -0.0005445700000000, 0.0003686300000000 ] - [ 0.0327444600000000, 0.0110120600000000, -0.0143118100000000 ] - [ 0.0012702200000000, 0.0004706800000000, 0.0002395000000000 ] - [ 0.0000614200000000, -0.0000505300000000, -0.0002109500000000 ] - [ 0.0013542700000000, -0.0005535600000000, -0.0003669500000000 ] - [ 0.0002009800000000, -0.0001514600000000, 0.0010720900000000 ] - [ 0.0012531300000000, 0.0004696900000000, -0.0002253600000000 ] - [ 0.0006382400000000, -0.0003272600000000, -0.0002816400000000 ] - [ -0.0006641800000000, -0.0002502400000000, -0.0000031800000000 ] - [ -0.0006884400000000, -0.0003472000000000, -0.0000112200000000 ] - [ -0.0006223200000000, -0.0002195300000000, 0.0001101100000000 ] - [ -0.0006052000000000, -0.0002943500000000, 0.0000899400000000 ] - [ -0.0006438500000000, 0.0002967100000000, 0.0000545300000000 ] - [ -0.0006477400000000, 0.0001889000000000, -0.0000184300000000 ] - [ -0.0003494200000000, 0.0000784800000000, 0.0002637600000000 ] - [ -0.0003500200000000, 0.0003989800000000, -0.0001554600000000 ] - [ 0.0008429300000000, 0.0001562300000000, 0.0002587400000000 ] - [ 0.0012688600000000, -0.0004799700000000, 0.0002715600000000 ] - [ 0.0005654200000000, -0.0000898700000000, -0.0003201300000000 ] - [ 0.0012924100000000, 0.0004464100000000, 0.0002659100000000 ] - [ 0.0008519800000000, 0.0005434900000000, -0.0001850000000000 ] - [ 0.0012751900000000, -0.0004792500000000, -0.0002729300000000 ] - [ 0.0009960800000000, -0.0008321300000000, 0.0012206800000000 ] - [ 0.0012707500000000, 0.0004859100000000, -0.0002921400000000 ] - [ 0.0016229600000000, 0.0000134500000000, -0.0002899500000000 ] - [ -0.0002979100000000, 0.0003398500000000, 0.0000193100000000 ] - [ 0.0017153900000000, -0.0002063900000000, 0.0000703900000000 ] - [ -0.0003239500000000, -0.0003509400000000, 0.0000139000000000 ] - [ -0.0009307800000000, -0.0000945700000000, -0.0001147700000000 ] - [ -0.0010055200000000, -0.0008255900000000, 0.0007644300000000 ] - [ -0.0008733000000000, 0.0002747300000000, -0.0000020400000000 ] - [ -0.0004353900000000, -0.0002086200000000, -0.0003892200000000 ] - [ -0.0006482800000000, 0.0003592400000000, 0.0000193500000000 ] - [ -0.0012879500000000, 0.0012106200000000, -0.0016240500000000 ] - [ -0.0001762000000000, -0.0003991000000000, -0.0000046900000000 ] - [ 0.0002460600000000, 0.0003099900000000, 0.0004249500000000 ] - [ 0.0011553400000000, -0.0004058500000000, 0.0003611000000000 ] - [ -0.0009324700000000, -0.0002265800000000, -0.0000043500000000 ] - [ 0.0000248900000000, -0.0035576000000000, 0.0060182900000000 ] - [ -0.0010906000000000, 0.0002135600000000, 0.0000172300000000 ] - [ -0.0007127400000000, 0.0001428100000000, 0.0000505100000000 ] - [ 0.0018701100000000, -0.0001044300000000, 0.0005599000000000 ] - [ -0.0007895100000000, -0.0001324800000000, -0.0000201600000000 ] - [ 0.2437720100000000, 0.0916490800000000, -0.1156270400000000 ] - [ -0.0007730300000000, -0.0001273900000000, 0.0000291200000000 ] - [ 0.0027433100000000, 0.0007001400000000, 0.0004764300000000 ] - [ -0.0006969400000000, 0.0001744100000000, -0.0000814700000000 ] - [ 0.0016638000000000, 0.0004821000000000, -0.0000868900000000 ] - [ -0.0004001500000000, 0.0007280600000000, 0.0006556800000000 ] - [ -0.0007063800000000, 0.0001112500000000, -0.0000532700000000 ] - [ -0.0002939600000000, -0.0007530700000000, -0.0001966500000000 ] - [ -0.0006090200000000, -0.0000274200000000, -0.0000132900000000 ] - [ -0.0005073300000000, -0.0011356200000000, 0.0003300900000000 ] - [ -0.0007975200000000, -0.0001529200000000, -0.0001989300000000 ] - [ -0.0010322600000000, 0.0011250700000000, -0.0011646400000000 ] - [ -0.0007495200000000, 0.0001028400000000, 0.0000608000000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006348500000000, 0.0000111400000000, -0.0000110200000000 ] - [ 0.0014685200000000, -0.0033232900000000, 0.0000539000000000 ] - [ -0.0006380500000000, 0.0000024500000000, 0.0000059000000000 ] - [ 0.0011124200000000, -0.0002964400000000, 0.0000998500000000 ] - [ -0.0005921100000000, -0.0001511900000000, -0.0000031000000000 ] - [ 0.0014757000000000, 0.0004215900000000, 0.0034536400000000 ] - [ -0.0006942200000000, 0.0000895000000000, -0.0000037900000000 ] - [ 0.0027543400000000, 0.0000106700000000, -0.0007865000000000 ] - [ -0.0016217800000000, -0.0006752400000000, -0.0011528600000000 ] - [ -0.0007171600000000, 0.0000780000000000, 0.0002035500000000 ] - [ -0.0016809100000000, 0.0000906500000000, 0.0015193000000000 ] - [ -0.0007800300000000, -0.0000280500000000, -0.0003071000000000 ] - [ 0.0001189200000000, -0.0003225300000000, 0.0000347400000000 ] - [ -0.0005781200000000, -0.0002020700000000, -0.0000621900000000 ] - [ -0.0013271200000000, 0.0013466700000000, 0.0004692300000000 ] - [ -0.0006688800000000, -0.0000402500000000, -0.0000400800000000 ] - [ 0.2605463000000000, 0.0923172700000000, -0.1171508300000000 ] - [ -0.0013498100000000, -0.0005063200000000, 0.0003196600000000 ] - [ 0.0020665100000000, 0.0014952400000000, 0.0013163000000000 ] - [ -0.0013420900000000, -0.0005015800000000, -0.0003140100000000 ] - [ -0.0001071800000000, -0.0001521600000000, 0.0004825400000000 ] - [ -0.0013073400000000, 0.0004841000000000, 0.0002864900000000 ] - [ 0.0003444800000000, 0.0001474500000000, 0.0001377500000000 ] - [ -0.0013033100000000, 0.0004869100000000, -0.0002871600000000 ] - [ 0.0004796800000000, -0.0001702200000000, -0.0001074900000000 ] - [ -0.0299407300000000, -0.0115392100000000, 0.0143378800000000 ] - [ 0.0005866800000000, 0.0002421400000000, 0.0000232100000000 ] - [ 0.0018184900000000, 0.0007750500000000, 0.0004883300000000 ] - [ 0.0005008500000000, -0.0001604600000000, 0.0001164300000000 ] - [ 0.0016432500000000, -0.0005520800000000, -0.0013137900000000 ] - [ 0.0005981300000000, 0.0002402100000000, -0.0000239700000000 ] - [ 0.0012001000000000, 0.0010357200000000, 0.0000412600000000 ] - [ -0.0012069700000000, -0.0004729500000000, 0.0002746500000000 ] - [ -0.0011777000000000, -0.0003718100000000, 0.0002747500000000 ] - [ -0.0012456400000000, -0.0005008300000000, -0.0003706400000000 ] - [ -0.0012598600000000, -0.0004276300000000, -0.0003472800000000 ] - [ -0.0012260200000000, 0.0004204900000000, 0.0002135200000000 ] - [ -0.0012181100000000, 0.0005289800000000, 0.0002856700000000 ] - [ -0.0015127400000000, 0.0006349200000000, -0.0005174800000000 ] - [ -0.0015167900000000, 0.0003081400000000, -0.0000906800000000 ] - [ 0.0010303300000000, -0.0008895700000000, 0.0000110000000000 ] - [ 0.0005897100000000, -0.0002346700000000, -0.0000106600000000 ] - [ 0.0013102000000000, 0.0008164500000000, 0.0005973400000000 ] - [ 0.0005633200000000, 0.0002656300000000, -0.0000049400000000 ] - [ 0.0010189200000000, -0.0012819100000000, -0.0000735600000000 ] - [ 0.0005797900000000, -0.0002370400000000, 0.0000198300000000 ] - [ 0.0008722300000000, 0.0015591000000000, -0.0014886300000000 ] - [ 0.0005760300000000, 0.0002210900000000, 0.0000471100000000 ] - [ -0.0009912000000000, 0.0005585900000000, 0.0003059400000000 ] - [ 0.0009577100000000, 0.0002202200000000, -0.0000171600000000 ] - [ -0.0010839200000000, -0.0003503700000000, -0.0000754200000000 ] - [ 0.0009848500000000, -0.0002109600000000, -0.0000113400000000 ] - [ 0.0002854000000000, -0.0004691600000000, 0.0001216700000000 ] - [ 0.0003624400000000, 0.0002735500000000, -0.0007784300000000 ] - [ 0.0002265200000000, 0.0002830000000000, 0.0000067600000000 ] - [ -0.0002136700000000, 0.0007791600000000, 0.0004034600000000 ] - [ 0.0013170000000000, 0.0001982600000000, -0.0000155000000000 ] - [ 0.0019152300000000, -0.0006528500000000, 0.0016348800000000 ] - [ 0.0008359000000000, -0.0001614400000000, 0.0000104600000000 ] - [ 0.0004080000000000, -0.0008863200000000, -0.0004272800000000 ] - [ -0.0018315200000000, -0.0001632100000000, -0.0003665800000000 ] - [ 0.0002887800000000, -0.0003364100000000, 0.0000081300000000 ] - [ -0.0006196100000000, 0.0042955900000000, -0.0062482300000000 ] - [ 0.0004434400000000, 0.0003451600000000, -0.0000120500000000 ] - [ 0.0007238600000000, 0.0001521600000000, -0.0000258300000000 ] - [ -0.0018970300000000, 0.0004472000000000, -0.0004972000000000 ] - [ 0.0008019500000000, -0.0001757700000000, 0.0000505400000000 ] - [ -0.2327034200000000, -0.0839465600000000, 0.1055746800000000 ] - [ 0.0007850500000000, -0.0001777500000000, -0.0000547700000000 ] - [ -0.0027773500000000, -0.0010842400000000, -0.0005940400000000 ] - [ 0.0007096700000000, 0.0001550300000000, 0.0000304300000000 ] - [ -0.0016848100000000, -0.0001092000000000, -0.0000092000000000 ] - [ 0.0004023700000000, -0.0004572500000000, -0.0006574700000000 ] - [ 0.0007151600000000, 0.0001711100000000, 0.0000649300000000 ] - [ 0.0002950700000000, 0.0004364700000000, 0.0002564000000000 ] - [ 0.0006161800000000, -0.0002369300000000, -0.0000073400000000 ] - [ 0.0005103800000000, 0.0008471900000000, -0.0003660800000000 ] - [ 0.0008081100000000, -0.0002048800000000, 0.0001004900000000 ] - [ 0.0010397900000000, -0.0007868000000000, 0.0011009500000000 ] - [ 0.0007623000000000, 0.0002553800000000, -0.0001518500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001550300000000, -0.0000075400000000, 0.0000031000000000 ] - [ 0.0028356200000000, 0.0041801200000000, -0.0020451900000000 ] - [ 0.0001526900000000, -0.0000165100000000, -0.0000015100000000 ] - [ 0.0002362900000000, 0.0001540700000000, 0.0003353400000000 ] - [ 0.0001760800000000, -0.0001869700000000, -0.0000003000000000 ] - [ -0.0009534000000000, -0.0009893200000000, -0.0005773700000000 ] - [ 0.0002488000000000, 0.0002710900000000, -0.0000027700000000 ] - [ -0.0012623200000000, 0.0020756200000000, -0.0006943000000000 ] - [ 0.0011974400000000, -0.0000179100000000, 0.0008336200000000 ] - [ 0.0002776300000000, -0.0000919300000000, 0.0000232300000000 ] - [ 0.0016505800000000, 0.0001386800000000, -0.0013352400000000 ] - [ 0.0002459700000000, 0.0000816300000000, 0.0000131500000000 ] - [ -0.0001154100000000, 0.0002938000000000, -0.0000067800000000 ] - [ 0.0001741400000000, -0.0001925700000000, 0.0000310200000000 ] - [ -0.0001041600000000, -0.0011176300000000, 0.0004089300000000 ] - [ 0.0002455600000000, 0.0001009300000000, 0.0000806700000000 ] - [ -0.0986265700000000, -0.0718361700000000, 0.0716364400000000 ] - [ -0.0007804800000000, -0.0003220200000000, 0.0000818700000000 ] - [ -0.0027394400000000, -0.0022923200000000, -0.0009825800000000 ] - [ -0.0007870600000000, -0.0003171300000000, -0.0000702900000000 ] - [ -0.0014202400000000, 0.0009421100000000, 0.0000970100000000 ] - [ -0.0008042100000000, 0.0003157200000000, 0.0000764800000000 ] - [ -0.0011207300000000, 0.0014441600000000, 0.0005277100000000 ] - [ -0.0007940700000000, 0.0003089700000000, -0.0000604300000000 ] - [ 0.0011105100000000, -0.0005180000000000, 0.0002994200000000 ] - [ -0.0104519400000000, -0.0073126500000000, 0.0065110400000000 ] - [ 0.0010410800000000, 0.0004312000000000, 0.0001606700000000 ] - [ 0.0005040500000000, 0.0001320000000000, -0.0000411700000000 ] - [ 0.0011214100000000, -0.0004966700000000, -0.0002734300000000 ] - [ 0.0007199800000000, -0.0005205600000000, 0.0002742500000000 ] - [ 0.0010353400000000, 0.0004303100000000, -0.0001505700000000 ] - [ 0.0002402600000000, 0.0001150000000000, 0.0003323000000000 ] - [ -0.0008970200000000, -0.0002681000000000, 0.0000863600000000 ] - [ -0.0008365000000000, -0.0002784100000000, -0.0000089400000000 ] - [ -0.0008649300000000, -0.0003095700000000, -0.0000475600000000 ] - [ -0.0007656300000000, -0.0003009700000000, 0.0000322600000000 ] - [ -0.0007601000000000, 0.0003600800000000, 0.0000634800000000 ] - [ -0.0008750900000000, 0.0003630600000000, 0.0001163400000000 ] - [ -0.0009621100000000, 0.0005629100000000, -0.0002717700000000 ] - [ -0.0006430000000000, 0.0005614200000000, -0.0002462200000000 ] - [ 0.0003947100000000, 0.0005558200000000, -0.0003137000000000 ] - [ 0.0010565900000000, -0.0003838600000000, 0.0001709400000000 ] - [ 0.0004791500000000, -0.0002782700000000, -0.0002265000000000 ] - [ 0.0010204900000000, 0.0003814500000000, 0.0001645500000000 ] - [ 0.0000046700000000, 0.0008467600000000, 0.0005435900000000 ] - [ 0.0010335500000000, -0.0003753900000000, -0.0001569900000000 ] - [ -0.0002770800000000, 0.0001450200000000, -0.0006870300000000 ] - [ 0.0010467700000000, 0.0004125500000000, -0.0002160900000000 ] - [ 0.0015684000000000, -0.0014964900000000, -0.0011079600000000 ] - [ 0.0001173500000000, 0.0003009800000000, 0.0000086900000000 ] - [ 0.0009595400000000, -0.0006262600000000, 0.0008878900000000 ] - [ 0.0001288100000000, -0.0003038600000000, 0.0000280300000000 ] - [ -0.0004059300000000, -0.0002494800000000, 0.0001104600000000 ] - [ -0.0001491600000000, -0.0003590700000000, -0.0001627800000000 ] - [ -0.0003734700000000, 0.0002419100000000, -0.0000233900000000 ] - [ -0.0005457300000000, 0.0000359100000000, -0.0000020300000000 ] - [ -0.0003845400000000, 0.0003748100000000, -0.0000716100000000 ] - [ 0.0002218800000000, 0.0013108500000000, -0.0010454300000000 ] - [ 0.0000893700000000, -0.0003448200000000, 0.0000446000000000 ] - [ 0.0002508600000000, 0.0003961300000000, 0.0003125300000000 ] - [ -0.0001665400000000, -0.0005040900000000, -0.0002717700000000 ] - [ -0.0005358500000000, -0.0002716700000000, 0.0000039500000000 ] - [ -0.0031926700000000, 0.0011331100000000, 0.0042405300000000 ] - [ -0.0005439200000000, 0.0002620700000000, -0.0000015800000000 ] - [ -0.0002268700000000, 0.0000945700000000, 0.0000392700000000 ] - [ 0.0006735500000000, -0.0003553600000000, 0.0002520700000000 ] - [ -0.0002923500000000, -0.0000708900000000, -0.0000557000000000 ] - [ 0.1102129500000000, 0.0742427700000000, -0.0774728200000000 ] - [ -0.0002845600000000, -0.0000757500000000, 0.0000568900000000 ] - [ 0.0013337400000000, 0.0009921300000000, 0.0002104600000000 ] - [ -0.0002355000000000, 0.0001257800000000, -0.0000659800000000 ] - [ 0.0008116900000000, -0.0011715300000000, -0.0006127200000000 ] - [ -0.0002516900000000, 0.0010307800000000, 0.0005186600000000 ] - [ -0.0001514700000000, 0.0001270900000000, -0.0000305200000000 ] - [ 0.0001644000000000, -0.0010362300000000, 0.0001858300000000 ] - [ -0.0002388500000000, -0.0001334200000000, 0.0000027100000000 ] - [ 0.0002770400000000, -0.0014389700000000, -0.0002074200000000 ] - [ -0.0003157200000000, -0.0002145800000000, -0.0001713500000000 ] - [ 0.0002138200000000, 0.0006733200000000, -0.0001045200000000 ] - [ -0.0002914700000000, 0.0001362200000000, 0.0000179800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001607100000000, 0.0000064500000000, 0.0000011700000000 ] - [ -0.0027734000000000, -0.0041338400000000, 0.0020066100000000 ] - [ -0.0001577200000000, 0.0000186200000000, 0.0000061500000000 ] - [ -0.0002204300000000, -0.0001628800000000, -0.0003209900000000 ] - [ -0.0001819900000000, -0.0001086200000000, 0.0000042100000000 ] - [ 0.0009521200000000, 0.0007061800000000, 0.0006492900000000 ] - [ -0.0002549700000000, 0.0000233600000000, 0.0000070800000000 ] - [ 0.0012882100000000, -0.0017880600000000, 0.0007014800000000 ] - [ -0.0012006500000000, 0.0000206700000000, -0.0008394600000000 ] - [ -0.0002834700000000, 0.0000710300000000, -0.0000191400000000 ] - [ -0.0016661200000000, -0.0001417300000000, 0.0013596600000000 ] - [ -0.0002506300000000, -0.0000689500000000, -0.0000117200000000 ] - [ 0.0001167700000000, -0.0005903300000000, 0.0000136700000000 ] - [ -0.0001802200000000, -0.0001029700000000, -0.0000128300000000 ] - [ 0.0000938300000000, 0.0014139500000000, -0.0004087400000000 ] - [ -0.0002499600000000, 0.0001901600000000, -0.0000768300000000 ] - [ 0.0948343600000000, 0.0727610500000000, -0.0698281200000000 ] - [ -0.0010628100000000, -0.0003836100000000, 0.0001677400000000 ] - [ 0.0009253600000000, 0.0015998700000000, 0.0007477800000000 ] - [ -0.0010546200000000, -0.0003880400000000, -0.0001696100000000 ] - [ -0.0003663900000000, -0.0002608200000000, 0.0001264800000000 ] - [ -0.0010433300000000, 0.0003908400000000, 0.0001758200000000 ] - [ -0.0007169400000000, -0.0007453600000000, -0.0007788100000000 ] - [ -0.0010417100000000, 0.0003914900000000, -0.0001759800000000 ] - [ 0.0007251300000000, -0.0001844100000000, -0.0000541500000000 ] - [ 0.0120611600000000, 0.0067115600000000, -0.0060955200000000 ] - [ 0.0007995500000000, 0.0002729400000000, 0.0000893300000000 ] - [ 0.0012911200000000, 0.0005514800000000, 0.0002637200000000 ] - [ 0.0007115700000000, -0.0002047600000000, 0.0000380400000000 ] - [ 0.0011192900000000, -0.0001839600000000, -0.0005203100000000 ] - [ 0.0007929700000000, 0.0002675000000000, -0.0000827600000000 ] - [ 0.0016077700000000, 0.0005927200000000, -0.0005769600000000 ] - [ -0.0009184300000000, -0.0004265400000000, 0.0001478700000000 ] - [ -0.0010338000000000, -0.0004388700000000, 0.0002720700000000 ] - [ -0.0009686200000000, -0.0003929400000000, -0.0001888100000000 ] - [ -0.0010313700000000, -0.0003841100000000, -0.0002461000000000 ] - [ -0.0010870000000000, 0.0003452500000000, 0.0001888300000000 ] - [ -0.0009872900000000, 0.0003515200000000, 0.0001458300000000 ] - [ -0.0008546800000000, 0.0001298900000000, 0.0000477300000000 ] - [ -0.0011791800000000, 0.0001259200000000, 0.0000260700000000 ] - [ 0.0014114500000000, -0.0012470200000000, 0.0005400400000000 ] - [ 0.0008115600000000, -0.0003327500000000, 0.0000922600000000 ] - [ 0.0013662300000000, 0.0009844000000000, 0.0004829100000000 ] - [ 0.0008343000000000, 0.0003292400000000, 0.0000931900000000 ] - [ 0.0018143600000000, -0.0015420800000000, -0.0007673000000000 ] - [ 0.0007612600000000, -0.0003092800000000, -0.0000566700000000 ] - [ 0.0020987200000000, 0.0005366000000000, 0.0004591500000000 ] - [ 0.0007608500000000, 0.0002747700000000, -0.0000035000000000 ] - [ -0.0009096800000000, 0.0020404300000000, 0.0010953300000000 ] - [ 0.0005355200000000, 0.0002657300000000, -0.0000036800000000 ] - [ -0.0003158600000000, 0.0000636500000000, -0.0008778100000000 ] - [ 0.0005272500000000, -0.0002622100000000, -0.0000236100000000 ] - [ -0.0002386400000000, -0.0003176200000000, -0.0001060000000000 ] - [ -0.0004875500000000, -0.0001893000000000, 0.0001493300000000 ] - [ -0.0002682600000000, 0.0003252300000000, 0.0000269000000000 ] - [ -0.0001123700000000, 0.0005331900000000, 0.0000094100000000 ] - [ 0.0010488100000000, 0.0001882200000000, 0.0000764200000000 ] - [ 0.0004368500000000, -0.0007588100000000, 0.0010609400000000 ] - [ 0.0005671700000000, -0.0002209700000000, -0.0000396500000000 ] - [ 0.0003912600000000, -0.0009725200000000, -0.0003105900000000 ] - [ -0.0004949600000000, -0.0000808800000000, 0.0002641100000000 ] - [ -0.0001096800000000, -0.0002950000000000, -0.0000002300000000 ] - [ 0.0026189700000000, -0.0005911600000000, -0.0043286900000000 ] - [ -0.0001016100000000, 0.0003030200000000, 0.0000059100000000 ] - [ 0.0002348000000000, 0.0002196100000000, -0.0000011600000000 ] - [ -0.0006878000000000, 0.0008369300000000, -0.0000081200000000 ] - [ 0.0002993100000000, -0.0002690400000000, 0.0001172400000000 ] - [ -0.1081755500000000, -0.0763021200000000, 0.0758677300000000 ] - [ 0.0002943600000000, -0.0002617800000000, -0.0001154500000000 ] - [ -0.0013554400000000, -0.0013349500000000, -0.0002771600000000 ] - [ 0.0002475500000000, 0.0002340800000000, -0.0000146800000000 ] - [ -0.0008301600000000, 0.0015043800000000, 0.0005813700000000 ] - [ 0.0002592900000000, -0.0007096300000000, -0.0004724700000000 ] - [ 0.0001586100000000, 0.0001334000000000, 0.0000019000000000 ] - [ -0.0001608600000000, 0.0006166900000000, -0.0000196800000000 ] - [ 0.0002404500000000, -0.0000788900000000, -0.0001052100000000 ] - [ -0.0002657600000000, 0.0010666600000000, 0.0000978000000000 ] - [ 0.0003202400000000, -0.0002618400000000, -0.0000563900000000 ] - [ -0.0002157700000000, -0.0002610800000000, -0.0000333800000000 ] - [ 0.0002980300000000, 0.0002909900000000, -0.0001802700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002458900000000, 0.0000087700000000, -0.0000448100000000 ] - [ 0.0003539800000000, -0.0015206300000000, -0.0003005800000000 ] - [ -0.0002431400000000, 0.0000201400000000, 0.0000506600000000 ] - [ 0.0003580700000000, 0.0003862700000000, 0.0004891500000000 ] - [ -0.0001979600000000, -0.0001551700000000, 0.0000042400000000 ] - [ -0.0027484300000000, -0.0011810800000000, 0.0050871800000000 ] - [ -0.0003519600000000, 0.0000426500000000, 0.0000052300000000 ] - [ 0.0019377000000000, -0.0009395300000000, -0.0003785500000000 ] - [ -0.0003102300000000, 0.0002730100000000, -0.0016944300000000 ] - [ -0.0003303700000000, 0.0000893200000000, -0.0000589700000000 ] - [ -0.0009943200000000, 0.0000259100000000, 0.0021171700000000 ] - [ -0.0003441100000000, -0.0000544100000000, 0.0000046600000000 ] - [ 0.0006083800000000, -0.0000903200000000, -0.0000107400000000 ] - [ -0.0002101500000000, -0.0000988600000000, -0.0000270500000000 ] - [ -0.0010601900000000, 0.0011197900000000, -0.0002176600000000 ] - [ -0.0003258500000000, 0.0001415100000000, -0.0001072000000000 ] - [ 0.1190653100000000, 0.0689948400000000, -0.1066496900000000 ] - [ -0.0011036100000000, -0.0003976400000000, 0.0001794500000000 ] - [ 0.0005244200000000, 0.0005249000000000, 0.0030005800000000 ] - [ -0.0010931700000000, -0.0004003500000000, -0.0001806700000000 ] - [ -0.0012078200000000, 0.0003527800000000, 0.0010530400000000 ] - [ -0.0010737900000000, 0.0004059700000000, 0.0001964500000000 ] - [ -0.0006569200000000, 0.0010001700000000, -0.0004510000000000 ] - [ -0.0010694100000000, 0.0004072400000000, -0.0001969600000000 ] - [ 0.0006745200000000, -0.0001756100000000, -0.0001142500000000 ] - [ 0.0150554500000000, 0.0058526000000000, -0.0098170600000000 ] - [ 0.0008078400000000, 0.0003189100000000, 0.0001528600000000 ] - [ 0.0012275200000000, 0.0004963700000000, 0.0002786100000000 ] - [ 0.0006602200000000, -0.0001923500000000, 0.0001000400000000 ] - [ 0.0021173300000000, -0.0007498700000000, -0.0003083000000000 ] - [ 0.0008032500000000, 0.0003136100000000, -0.0001462700000000 ] - [ 0.0007623900000000, 0.0008078900000000, 0.0000611500000000 ] - [ -0.0010498800000000, -0.0004882800000000, 0.0001626000000000 ] - [ -0.0010620600000000, -0.0003936700000000, 0.0001805200000000 ] - [ -0.0011142800000000, -0.0004894300000000, -0.0002666500000000 ] - [ -0.0011278500000000, -0.0004128400000000, -0.0002560800000000 ] - [ -0.0010736200000000, 0.0003697200000000, 0.0001990200000000 ] - [ -0.0010068800000000, 0.0004255100000000, 0.0002054900000000 ] - [ -0.0008603100000000, 0.0002083100000000, 0.0001436800000000 ] - [ -0.0012892000000000, 0.0001820300000000, 0.0001451000000000 ] - [ 0.0007675200000000, -0.0007803200000000, -0.0004237300000000 ] - [ 0.0007955400000000, -0.0003209900000000, 0.0000716800000000 ] - [ 0.0013761400000000, 0.0007144800000000, 0.0008637600000000 ] - [ 0.0007913800000000, 0.0003220800000000, 0.0000860000000000 ] - [ 0.0008502700000000, -0.0010118500000000, 0.0003937400000000 ] - [ 0.0007292600000000, -0.0002903800000000, -0.0000230700000000 ] - [ 0.0022502800000000, -0.0002274000000000, -0.0001970400000000 ] - [ 0.0007199100000000, 0.0002367700000000, 0.0000130000000000 ] - [ -0.0000094800000000, 0.0002553700000000, 0.0003594000000000 ] - [ 0.0006026700000000, 0.0002585000000000, -0.0000077400000000 ] - [ -0.0004237700000000, 0.0002883400000000, -0.0009075000000000 ] - [ 0.0005916500000000, -0.0002492000000000, -0.0000259900000000 ] - [ -0.0002066900000000, -0.0003008200000000, -0.0001018300000000 ] - [ -0.0004779600000000, -0.0004885400000000, -0.0003064400000000 ] - [ -0.0000700800000000, 0.0003175000000000, 0.0000317600000000 ] - [ -0.0002105300000000, 0.0007034700000000, 0.0005587700000000 ] - [ 0.0011920600000000, 0.0001492500000000, 0.0000645800000000 ] - [ 0.0004647200000000, -0.0006352100000000, 0.0016590700000000 ] - [ 0.0003656500000000, -0.0002668000000000, -0.0000340700000000 ] - [ 0.0005034400000000, -0.0004537500000000, -0.0002917200000000 ] - [ -0.0015437100000000, -0.0014853700000000, -0.0015096000000000 ] - [ -0.0000499900000000, -0.0003086300000000, 0.0000039600000000 ] - [ 0.0030938800000000, 0.0035126200000000, -0.0018767600000000 ] - [ -0.0000368700000000, 0.0003036900000000, 0.0000008300000000 ] - [ 0.0002775600000000, 0.0001749700000000, -0.0000705900000000 ] - [ -0.0004417900000000, 0.0004033100000000, -0.0007305900000000 ] - [ 0.0003810100000000, -0.0002500700000000, 0.0001610500000000 ] - [ -0.1353362300000000, -0.0754555200000000, 0.1118048900000000 ] - [ 0.0003750800000000, -0.0002498500000000, -0.0001668100000000 ] - [ -0.0017353100000000, -0.0005547300000000, -0.0017576700000000 ] - [ 0.0002872700000000, 0.0001884600000000, 0.0000535000000000 ] - [ -0.0004890600000000, -0.0002954600000000, 0.0005685100000000 ] - [ 0.0001688600000000, -0.0002910300000000, -0.0008597000000000 ] - [ 0.0002714400000000, 0.0001305500000000, -0.0000320100000000 ] - [ 0.0002394000000000, 0.0002647200000000, 0.0008438000000000 ] - [ 0.0002401900000000, -0.0001192300000000, -0.0000227500000000 ] - [ 0.0002729900000000, 0.0005672600000000, -0.0009790000000000 ] - [ 0.0004230700000000, -0.0002448700000000, -0.0000403700000000 ] - [ -0.0001939600000000, 0.0001498200000000, 0.0004333700000000 ] - [ 0.0003892100000000, 0.0003107000000000, -0.0001966300000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0002387300000000, -0.0000098800000000, 0.0000492300000000 ] - [ -0.0003445900000000, 0.0014456200000000, 0.0003150300000000 ] - [ 0.0002366000000000, -0.0000184500000000, -0.0000468100000000 ] - [ -0.0003451000000000, -0.0003919300000000, -0.0004830700000000 ] - [ 0.0001904900000000, -0.0001401800000000, -0.0000009800000000 ] - [ 0.0028222600000000, 0.0009099300000000, -0.0051219700000000 ] - [ 0.0003439100000000, 0.0002513900000000, -0.0000005000000000 ] - [ -0.0019118500000000, 0.0012254300000000, 0.0003676200000000 ] - [ 0.0002970500000000, -0.0002707300000000, 0.0016862400000000 ] - [ 0.0003240900000000, -0.0001078900000000, 0.0000625500000000 ] - [ 0.0009754600000000, -0.0000208900000000, -0.0020952700000000 ] - [ 0.0003384000000000, 0.0000639300000000, -0.0000031700000000 ] - [ -0.0006128600000000, -0.0002134700000000, 0.0000171300000000 ] - [ 0.0002027000000000, -0.0001984000000000, 0.0000440600000000 ] - [ 0.0010548200000000, -0.0008095000000000, 0.0002179100000000 ] - [ 0.0003199500000000, 0.0001521400000000, 0.0001103300000000 ] - [ -0.1257300100000000, -0.0724913800000000, 0.1067664500000000 ] - [ -0.0007417100000000, -0.0003091000000000, 0.0000711000000000 ] - [ -0.0023358400000000, -0.0012104000000000, -0.0031954000000000 ] - [ -0.0007489900000000, -0.0003050300000000, -0.0000593800000000 ] - [ -0.0005674500000000, 0.0003193200000000, -0.0008369800000000 ] - [ -0.0007761100000000, 0.0003011700000000, 0.0000568700000000 ] - [ -0.0011646300000000, -0.0003055200000000, 0.0002217900000000 ] - [ -0.0007680600000000, 0.0002935400000000, -0.0000403900000000 ] - [ 0.0011605600000000, -0.0005265600000000, 0.0003590600000000 ] - [ -0.0135528400000000, -0.0067510800000000, 0.0100124900000000 ] - [ 0.0010328300000000, 0.0003846900000000, 0.0000970200000000 ] - [ 0.0005717800000000, 0.0001873600000000, -0.0000535700000000 ] - [ 0.0011706600000000, -0.0005078800000000, -0.0003340600000000 ] - [ -0.0002601200000000, 0.0000398000000000, 0.0000614000000000 ] - [ 0.0010244800000000, 0.0003833800000000, -0.0000869200000000 ] - [ 0.0010805300000000, -0.0001006700000000, -0.0002994600000000 ] - [ -0.0007659600000000, -0.0002077600000000, 0.0000717000000000 ] - [ -0.0008120800000000, -0.0003266900000000, 0.0000852200000000 ] - [ -0.0007202800000000, -0.0002144500000000, 0.0000297300000000 ] - [ -0.0006725000000000, -0.0002756600000000, 0.0000396500000000 ] - [ -0.0007749200000000, 0.0003372900000000, 0.0000542400000000 ] - [ -0.0008559700000000, 0.0002906700000000, 0.0000576600000000 ] - [ -0.0009543400000000, 0.0004811900000000, -0.0003677100000000 ] - [ -0.0005358000000000, 0.0005059200000000, -0.0003669100000000 ] - [ 0.0010496800000000, 0.0000752600000000, 0.0006581400000000 ] - [ 0.0010730200000000, -0.0003965800000000, 0.0001921200000000 ] - [ 0.0004719600000000, -0.0000020500000000, -0.0006080500000000 ] - [ 0.0010620500000000, 0.0003882200000000, 0.0001712700000000 ] - [ 0.0009875700000000, 0.0002953000000000, -0.0006332100000000 ] - [ 0.0010652600000000, -0.0003944800000000, -0.0001904400000000 ] - [ -0.0004317200000000, 0.0009226400000000, -0.0000188600000000 ] - [ 0.0010883600000000, 0.0004507100000000, -0.0002330300000000 ] - [ 0.0006391200000000, 0.0003268200000000, -0.0003380500000000 ] - [ 0.0000527000000000, 0.0003073200000000, 0.0000127000000000 ] - [ 0.0010649500000000, -0.0008639400000000, 0.0009079100000000 ] - [ 0.0000664900000000, -0.0003168800000000, 0.0000304900000000 ] - [ -0.0004371000000000, -0.0002662500000000, 0.0001071600000000 ] - [ -0.0001573500000000, -0.0000626400000000, 0.0002872900000000 ] - [ -0.0005723800000000, 0.0002499500000000, -0.0000287500000000 ] - [ -0.0004399800000000, -0.0001346700000000, -0.0005472000000000 ] - [ -0.0005227300000000, 0.0004118400000000, -0.0000605600000000 ] - [ 0.0001913200000000, 0.0011966100000000, -0.0016368500000000 ] - [ 0.0002945200000000, -0.0002984600000000, 0.0000393400000000 ] - [ 0.0001376400000000, -0.0001234300000000, 0.0002860500000000 ] - [ 0.0008974600000000, 0.0009356800000000, 0.0015227900000000 ] - [ -0.0005941800000000, -0.0002581600000000, -0.0000002900000000 ] - [ -0.0036321200000000, -0.0028501800000000, 0.0018535100000000 ] - [ -0.0006071200000000, 0.0002610400000000, 0.0000036000000000 ] - [ -0.0002675100000000, 0.0001365000000000, 0.0001057600000000 ] - [ 0.0004183000000000, 0.0000835000000000, 0.0009761200000000 ] - [ -0.0003717600000000, -0.0000897600000000, -0.0001005900000000 ] - [ 0.1402830200000000, 0.0780306000000000, -0.1115887300000000 ] - [ -0.0003630200000000, -0.0000902200000000, 0.0001053700000000 ] - [ 0.0016980700000000, 0.0002107600000000, 0.0016973300000000 ] - [ -0.0002732200000000, 0.0001708100000000, -0.0001337700000000 ] - [ 0.0004676600000000, 0.0006269000000000, -0.0006135500000000 ] - [ -0.0001661000000000, 0.0006035000000000, 0.0009038900000000 ] - [ -0.0002617600000000, 0.0001354700000000, 0.0000142300000000 ] - [ -0.0002379200000000, -0.0006699200000000, -0.0006835600000000 ] - [ -0.0002364300000000, -0.0000935600000000, -0.0000788900000000 ] - [ -0.0002679400000000, -0.0009202700000000, 0.0008810000000000 ] - [ -0.0004150200000000, -0.0002219000000000, -0.0001770100000000 ] - [ 0.0001939200000000, 0.0002631200000000, -0.0005853100000000 ] - [ -0.0003810100000000, 0.0001115500000000, 0.0000386900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013245700000000, -0.0000516100000000, -0.0003149600000000 ] - [ 0.0015016400000000, 0.0004500400000000, 0.0012231900000000 ] - [ -0.0013245700000000, -0.0000516100000000, 0.0003149600000000 ] - [ 0.0015016400000000, 0.0004500400000000, -0.0012231900000000 ] - [ -0.0009936700000000, -0.0001510000000000, 0.0000000000000000 ] - [ 0.0009142000000000, -0.0000765700000000, 0.0000000000000000 ] - [ -0.0012160200000000, 0.0004442400000000, 0.0000000000000000 ] - [ -0.0000725100000000, -0.0029556900000000, 0.0000000000000000 ] - [ 0.0010707800000000, 0.0008837500000000, -0.0000237800000000 ] - [ -0.0009437700000000, -0.0000600900000000, 0.0000232100000000 ] - [ 0.0010707800000000, 0.0008837500000000, 0.0000237800000000 ] - [ -0.0009437700000000, -0.0000600900000000, -0.0000232100000000 ] - [ 0.0011160300000000, -0.0005144200000000, 0.0000000000000000 ] - [ -0.0008850100000000, -0.0001554200000000, 0.0000000000000000 ] - [ 0.0028970100000000, -0.0002165700000000, 0.0000000000000000 ] - [ -0.0013915000000000, 0.0006948400000000, 0.0000000000000000 ] - [ 0.0003781100000000, 0.0008780200000000, -0.0001928700000000 ] - [ -0.0015681500000000, -0.0005725400000000, 0.0004122200000000 ] - [ 0.0003781100000000, 0.0008780200000000, 0.0001928700000000 ] - [ -0.0015681500000000, -0.0005725400000000, -0.0004122200000000 ] - [ 0.0004541300000000, -0.0002667400000000, -0.0005986500000000 ] - [ -0.0015973000000000, 0.0005642700000000, 0.0004011500000000 ] - [ 0.0004541300000000, -0.0002667400000000, 0.0005986500000000 ] - [ -0.0015973000000000, 0.0005642700000000, -0.0004011500000000 ] - [ 0.0003866800000000, -0.0003096600000000, -0.0001152500000000 ] - [ 0.0008282000000000, -0.0001452900000000, 0.0000216200000000 ] - [ 0.0003316800000000, 0.0002807300000000, 0.0000224000000000 ] - [ 0.0002675400000000, 0.0005401100000000, 0.0003067700000000 ] - [ 0.0003866800000000, -0.0003096600000000, 0.0001152500000000 ] - [ 0.0008282000000000, -0.0001452900000000, -0.0000216200000000 ] - [ 0.0003316800000000, 0.0002807300000000, -0.0000224000000000 ] - [ 0.0002675400000000, 0.0005401100000000, -0.0003067700000000 ] - [ -0.0025469900000000, -0.0004773600000000, 0.0002817500000000 ] - [ -0.0019222500000000, -0.0010815900000000, 0.0009960900000000 ] - [ -0.0025469900000000, -0.0004773600000000, -0.0002817500000000 ] - [ -0.0019222500000000, -0.0010815900000000, -0.0009960900000000 ] - [ -0.0010255300000000, 0.0004375200000000, 0.0003232900000000 ] - [ -0.0014472800000000, 0.0006040700000000, 0.0001729600000000 ] - [ -0.0010255300000000, 0.0004375200000000, -0.0003232900000000 ] - [ -0.0014472800000000, 0.0006040700000000, -0.0001729600000000 ] - [ 0.0012314500000000, 0.0025588900000000, -0.0032459100000000 ] - [ 0.0001687300000000, -0.0001406800000000, -0.0001502000000000 ] - [ 0.0024316600000000, 0.0005272800000000, 0.0013630900000000 ] - [ 0.0003305000000000, 0.0001513600000000, -0.0001346000000000 ] - [ 0.0012314500000000, 0.0025588900000000, 0.0032459100000000 ] - [ 0.0001687300000000, -0.0001406800000000, 0.0001502000000000 ] - [ 0.0024316600000000, 0.0005272800000000, -0.0013630900000000 ] - [ 0.0003305000000000, 0.0001513600000000, 0.0001346000000000 ] - [ -0.0345925800000000, 0.0041490600000000, 0.0000000000000000 ] - [ 0.0018152500000000, 0.0001756500000000, 0.0000000000000000 ] - [ -0.0021637500000000, -0.0004719700000000, 0.0000000000000000 ] - [ 0.0014109100000000, -0.0001828800000000, 0.0000000000000000 ] - [ 0.0002788900000000, -0.0000404600000000, 0.0000000000000000 ] - [ 0.0002113700000000, -0.0005326800000000, 0.0000000000000000 ] - [ 0.0025191100000000, 0.0004569100000000, 0.0000000000000000 ] - [ 0.0057282200000000, 0.0004848900000000, 0.0000000000000000 ] - [ 0.0008965600000000, 0.0000696900000000, 0.0000000000000000 ] - [ 0.0008919200000000, 0.0003795500000000, 0.0000000000000000 ] - [ 0.0011686100000000, -0.0006205200000000, 0.0000000000000000 ] - [ 0.0011653100000000, 0.0000966600000000, 0.0000000000000000 ] - [ -0.0025340800000000, -0.0001058800000000, 0.0000000000000000 ] - [ 0.0007593700000000, -0.0003719200000000, 0.0000000000000000 ] - [ -0.0028773900000000, 0.0003366600000000, 0.0000000000000000 ] - [ 0.0007312000000000, 0.0003787300000000, 0.0000000000000000 ] - [ 0.0012770700000000, 0.0000042100000000, -0.0001644700000000 ] - [ 0.0019984800000000, 0.0029850700000000, 0.0033619300000000 ] - [ 0.0012153900000000, -0.0000051900000000, 0.0000461100000000 ] - [ 0.0000793600000000, -0.0026834100000000, -0.0014788400000000 ] - [ 0.0012153900000000, -0.0000051900000000, -0.0000461100000000 ] - [ 0.0000793600000000, -0.0026834100000000, 0.0014788400000000 ] - [ 0.0012770700000000, 0.0000042100000000, 0.0001644700000000 ] - [ 0.0019984800000000, 0.0029850700000000, -0.0033619300000000 ] - [ 0.0000304600000000, 0.0018990100000000, -0.0022500000000000 ] - [ 0.0011749900000000, -0.0000093800000000, 0.0002082000000000 ] - [ 0.0077860000000000, -0.0077968800000000, 0.0091115300000000 ] - [ 0.0015442600000000, 0.0002006500000000, -0.0003992400000000 ] - [ 0.0077860000000000, -0.0077968800000000, -0.0091115300000000 ] - [ 0.0015442600000000, 0.0002006500000000, 0.0003992400000000 ] - [ 0.0000304600000000, 0.0018990100000000, 0.0022500000000000 ] - [ 0.0011749900000000, -0.0000093800000000, -0.0002082000000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0013229800000000, 0.0000518000000000, 0.0003180000000000 ] - [ -0.0014075200000000, -0.0004676400000000, -0.0013162900000000 ] - [ 0.0013229800000000, 0.0000518000000000, -0.0003180000000000 ] - [ -0.0014075200000000, -0.0004676400000000, 0.0013162900000000 ] - [ 0.0009922700000000, -0.0001519800000000, 0.0000000000000000 ] - [ -0.0009069700000000, -0.0002351500000000, 0.0000000000000000 ] - [ 0.0012143900000000, -0.0001424500000000, 0.0000000000000000 ] - [ 0.0001185000000000, 0.0032947300000000, 0.0000000000000000 ] - [ -0.0010779000000000, -0.0008843400000000, 0.0000202900000000 ] - [ 0.0009437900000000, 0.0000587800000000, -0.0000226400000000 ] - [ -0.0010779000000000, -0.0008843400000000, -0.0000202900000000 ] - [ 0.0009437900000000, 0.0000587800000000, 0.0000226400000000 ] - [ -0.0011239600000000, 0.0002110900000000, 0.0000000000000000 ] - [ 0.0008847700000000, -0.0001507100000000, 0.0000000000000000 ] - [ -0.0030649300000000, 0.0003838900000000, 0.0000000000000000 ] - [ 0.0013903600000000, -0.0003836500000000, 0.0000000000000000 ] - [ -0.0022498200000000, -0.0016036900000000, 0.0004612900000000 ] - [ -0.0003150500000000, -0.0001527400000000, -0.0001392000000000 ] - [ -0.0022498200000000, -0.0016036900000000, -0.0004612900000000 ] - [ -0.0003150500000000, -0.0001527400000000, 0.0001392000000000 ] - [ -0.0023588700000000, 0.0010124300000000, 0.0008964400000000 ] - [ -0.0002907600000000, 0.0001646700000000, -0.0001244800000000 ] - [ -0.0023588700000000, 0.0010124300000000, -0.0008964400000000 ] - [ -0.0002907600000000, 0.0001646700000000, 0.0001244800000000 ] - [ 0.0014926900000000, -0.0004144500000000, 0.0003871100000000 ] - [ 0.0010586700000000, -0.0005808800000000, 0.0002544300000000 ] - [ 0.0015535200000000, 0.0004473400000000, 0.0002531700000000 ] - [ 0.0016443300000000, 0.0002051000000000, -0.0000087100000000 ] - [ 0.0014926900000000, -0.0004144500000000, -0.0003871100000000 ] - [ 0.0010586700000000, -0.0005808800000000, -0.0002544300000000 ] - [ 0.0015535200000000, 0.0004473400000000, -0.0002531700000000 ] - [ 0.0016443300000000, 0.0002051000000000, 0.0000087100000000 ] - [ 0.0006487700000000, -0.0002630700000000, 0.0000096000000000 ] - [ 0.0000344200000000, 0.0003488600000000, -0.0007147200000000 ] - [ 0.0006487700000000, -0.0002630700000000, -0.0000096000000000 ] - [ 0.0000344200000000, 0.0003488600000000, 0.0007147200000000 ] - [ -0.0008695900000000, 0.0002959000000000, -0.0000432100000000 ] - [ -0.0004435700000000, 0.0001280900000000, 0.0001051700000000 ] - [ -0.0008695900000000, 0.0002959000000000, 0.0000432100000000 ] - [ -0.0004435700000000, 0.0001280900000000, -0.0001051700000000 ] - [ 0.0005940600000000, -0.0032507900000000, 0.0034780100000000 ] - [ 0.0017144200000000, -0.0005868500000000, 0.0004255000000000 ] - [ -0.0005505000000000, 0.0001969200000000, -0.0010797400000000 ] - [ 0.0015604100000000, 0.0005799700000000, 0.0004138400000000 ] - [ 0.0005940600000000, -0.0032507900000000, -0.0034780100000000 ] - [ 0.0017144200000000, -0.0005868500000000, -0.0004255000000000 ] - [ -0.0005505000000000, 0.0001969200000000, 0.0010797400000000 ] - [ 0.0015604100000000, 0.0005799700000000, -0.0004138400000000 ] - [ 0.0353610500000000, -0.0037353500000000, 0.0000000000000000 ] - [ -0.0011461600000000, 0.0003787700000000, 0.0000000000000000 ] - [ 0.0028298800000000, -0.0000729000000000, 0.0000000000000000 ] - [ -0.0007419300000000, -0.0003704000000000, 0.0000000000000000 ] - [ -0.0009410300000000, -0.0005131000000000, 0.0000000000000000 ] - [ -0.0008818100000000, -0.0000205600000000, 0.0000000000000000 ] - [ -0.0032150200000000, 0.0000978600000000, 0.0000000000000000 ] - [ -0.0062847200000000, 0.0000705700000000, 0.0000000000000000 ] - [ -0.0002256900000000, 0.0004834800000000, 0.0000000000000000 ] - [ -0.0002276100000000, 0.0001733900000000, 0.0000000000000000 ] - [ -0.0005000900000000, 0.0000685700000000, 0.0000000000000000 ] - [ -0.0004994600000000, -0.0006472700000000, 0.0000000000000000 ] - [ 0.0018626000000000, -0.0004452700000000, 0.0000000000000000 ] - [ -0.0014259000000000, -0.0001816700000000, 0.0000000000000000 ] - [ 0.0022057300000000, 0.0002110500000000, 0.0000000000000000 ] - [ -0.0013988700000000, 0.0001756700000000, 0.0000000000000000 ] - [ -0.0012760400000000, 0.0002708900000000, 0.0001623600000000 ] - [ -0.0019947400000000, -0.0027171500000000, -0.0033741100000000 ] - [ -0.0012136300000000, -0.0002768900000000, -0.0000411200000000 ] - [ -0.0000849800000000, 0.0023867500000000, 0.0014657800000000 ] - [ -0.0012136300000000, -0.0002768900000000, 0.0000411200000000 ] - [ -0.0000849800000000, 0.0023867500000000, -0.0014657800000000 ] - [ -0.0012760400000000, 0.0002708900000000, -0.0001623600000000 ] - [ -0.0019947400000000, -0.0027171500000000, 0.0033741100000000 ] - [ -0.0000221100000000, -0.0016449300000000, 0.0022490200000000 ] - [ -0.0011739500000000, 0.0002760300000000, -0.0002166300000000 ] - [ -0.0078367800000000, 0.0076440700000000, -0.0092573100000000 ] - [ -0.0015399600000000, -0.0004734500000000, 0.0003953900000000 ] - [ -0.0078367800000000, 0.0076440700000000, 0.0092573100000000 ] - [ -0.0015399600000000, -0.0004734500000000, -0.0003953900000000 ] - [ -0.0000221100000000, -0.0016449300000000, -0.0022490200000000 ] - [ -0.0011739500000000, 0.0002760300000000, 0.0002166300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000905000000000, 0.0000112900000000, 0.0000467300000000 ] - [ 0.0009325400000000, 0.0018319400000000, -0.0005317200000000 ] - [ 0.0000905000000000, 0.0000112900000000, -0.0000467300000000 ] - [ 0.0009325400000000, 0.0018319400000000, 0.0005317200000000 ] - [ 0.0001341500000000, -0.0002462600000000, 0.0000000000000000 ] - [ 0.0000378500000000, -0.0005889600000000, 0.0000000000000000 ] - [ 0.0000797900000000, 0.0001446400000000, 0.0000000000000000 ] - [ -0.0015972400000000, -0.0009239200000000, 0.0000000000000000 ] - [ -0.0001398800000000, -0.0014969100000000, -0.0000699000000000 ] - [ 0.0000632700000000, -0.0000013700000000, -0.0000948400000000 ] - [ -0.0001398800000000, -0.0014969100000000, 0.0000699000000000 ] - [ 0.0000632700000000, -0.0000013700000000, 0.0000948400000000 ] - [ -0.0003926000000000, 0.0005422300000000, 0.0000000000000000 ] - [ 0.0000783000000000, -0.0000694700000000, 0.0000000000000000 ] - [ -0.0005467800000000, 0.0009841600000000, 0.0000000000000000 ] - [ 0.0001068500000000, 0.0001453500000000, 0.0000000000000000 ] - [ -0.0012214300000000, -0.0021305500000000, 0.0001045800000000 ] - [ -0.0008819000000000, -0.0003433900000000, 0.0001102600000000 ] - [ -0.0012214300000000, -0.0021305500000000, -0.0001045800000000 ] - [ -0.0008819000000000, -0.0003433900000000, -0.0001102600000000 ] - [ -0.0010340700000000, 0.0000291500000000, -0.0004296200000000 ] - [ -0.0008757300000000, 0.0003436400000000, 0.0001044100000000 ] - [ -0.0010340700000000, 0.0000291500000000, 0.0004296200000000 ] - [ -0.0008757300000000, 0.0003436400000000, -0.0001044100000000 ] - [ 0.0009472300000000, -0.0004031600000000, 0.0001685900000000 ] - [ 0.0014378000000000, -0.0006122600000000, 0.0005542700000000 ] - [ 0.0011341300000000, 0.0003988000000000, 0.0001557300000000 ] - [ 0.0004118700000000, 0.0002859400000000, 0.0003630600000000 ] - [ 0.0009472300000000, -0.0004031600000000, -0.0001685900000000 ] - [ 0.0014378000000000, -0.0006122600000000, -0.0005542700000000 ] - [ 0.0011341300000000, 0.0003988000000000, -0.0001557300000000 ] - [ 0.0004118700000000, 0.0002859400000000, -0.0003630600000000 ] - [ -0.0000256600000000, 0.0006693700000000, -0.0007762100000000 ] - [ -0.0008629600000000, -0.0002678400000000, 0.0000039000000000 ] - [ -0.0000256600000000, 0.0006693700000000, 0.0007762100000000 ] - [ -0.0008629600000000, -0.0002678400000000, -0.0000039000000000 ] - [ -0.0015513700000000, 0.0010500100000000, 0.0003087800000000 ] - [ -0.0008316600000000, 0.0003046400000000, 0.0001259900000000 ] - [ -0.0015513700000000, 0.0010500100000000, -0.0003087800000000 ] - [ -0.0008316600000000, 0.0003046400000000, -0.0001259900000000 ] - [ 0.0048690000000000, 0.0005190100000000, 0.0033038300000000 ] - [ 0.0010108700000000, -0.0003829600000000, 0.0001578900000000 ] - [ 0.0008299400000000, 0.0001525500000000, 0.0013497700000000 ] - [ 0.0010055900000000, 0.0003788000000000, 0.0001670300000000 ] - [ 0.0048690000000000, 0.0005190100000000, -0.0033038300000000 ] - [ 0.0010108700000000, -0.0003829600000000, -0.0001578900000000 ] - [ 0.0008299400000000, 0.0001525500000000, -0.0013497700000000 ] - [ 0.0010055900000000, 0.0003788000000000, -0.0001670300000000 ] - [ 0.0043951600000000, -0.0242646200000000, 0.0000000000000000 ] - [ 0.0002309600000000, 0.0002887300000000, 0.0000000000000000 ] - [ 0.0005342500000000, -0.0011113200000000, 0.0000000000000000 ] - [ 0.0002395300000000, -0.0002831900000000, 0.0000000000000000 ] - [ -0.0000985700000000, -0.0008789800000000, 0.0000000000000000 ] - [ -0.0005893600000000, -0.0004030300000000, 0.0000000000000000 ] - [ -0.0005110700000000, -0.0006408200000000, 0.0000000000000000 ] - [ -0.0005513300000000, -0.0003670600000000, 0.0000000000000000 ] - [ 0.0004331700000000, 0.0007461600000000, 0.0000000000000000 ] - [ 0.0001291700000000, 0.0007447100000000, 0.0000000000000000 ] - [ -0.0000405500000000, 0.0002483400000000, 0.0000000000000000 ] - [ 0.0006800600000000, 0.0002499900000000, 0.0000000000000000 ] - [ -0.0001646100000000, 0.0004507600000000, 0.0000000000000000 ] - [ -0.0004282200000000, -0.0002708700000000, 0.0000000000000000 ] - [ -0.0003975100000000, 0.0073942300000000, 0.0000000000000000 ] - [ -0.0004345200000000, 0.0002703400000000, 0.0000000000000000 ] - [ -0.0001371000000000, 0.0001104900000000, -0.0000084000000000 ] - [ 0.0030735700000000, 0.0015750600000000, 0.0024697400000000 ] - [ -0.0001253900000000, -0.0001148600000000, 0.0000034200000000 ] - [ -0.0017183200000000, 0.0024130400000000, 0.0013941700000000 ] - [ -0.0001253900000000, -0.0001148600000000, -0.0000034200000000 ] - [ -0.0017183200000000, 0.0024130400000000, -0.0013941700000000 ] - [ -0.0001371000000000, 0.0001104900000000, 0.0000084000000000 ] - [ 0.0030735700000000, 0.0015750600000000, -0.0024697400000000 ] - [ 0.0021515200000000, 0.0013619900000000, -0.0020479300000000 ] - [ -0.0001192800000000, 0.0001803900000000, -0.0000231500000000 ] - [ -0.0089348000000000, 0.0032620900000000, -0.0069217300000000 ] - [ -0.0001617200000000, -0.0002054500000000, 0.0000903300000000 ] - [ -0.0089348000000000, 0.0032620900000000, 0.0069217300000000 ] - [ -0.0001617200000000, -0.0002054500000000, -0.0000903300000000 ] - [ 0.0021515200000000, 0.0013619900000000, 0.0020479300000000 ] - [ -0.0001192800000000, 0.0001803900000000, 0.0000231500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000893900000000, -0.0000117400000000, -0.0000479800000000 ] - [ -0.0009294400000000, -0.0018495600000000, 0.0005270700000000 ] - [ -0.0000893900000000, -0.0000117400000000, 0.0000479800000000 ] - [ -0.0009294400000000, -0.0018495600000000, -0.0005270700000000 ] - [ -0.0001315900000000, -0.0000577300000000, 0.0000000000000000 ] - [ -0.0000377800000000, 0.0002774000000000, 0.0000000000000000 ] - [ -0.0000784800000000, 0.0001595200000000, 0.0000000000000000 ] - [ 0.0016307100000000, 0.0012969200000000, 0.0000000000000000 ] - [ 0.0001450300000000, 0.0014998800000000, 0.0000748100000000 ] - [ -0.0000644200000000, 0.0000005500000000, 0.0000953900000000 ] - [ 0.0001450300000000, 0.0014998800000000, -0.0000748100000000 ] - [ -0.0000644200000000, 0.0000005500000000, -0.0000953900000000 ] - [ 0.0003895100000000, -0.0008484500000000, 0.0000000000000000 ] - [ -0.0000785300000000, -0.0002367900000000, 0.0000000000000000 ] - [ 0.0004399100000000, -0.0007622200000000, 0.0000000000000000 ] - [ -0.0001047700000000, 0.0001543900000000, 0.0000000000000000 ] - [ -0.0006675100000000, 0.0014063400000000, 0.0001749100000000 ] - [ -0.0009974100000000, -0.0003808100000000, 0.0001607600000000 ] - [ -0.0006675100000000, 0.0014063400000000, -0.0001749100000000 ] - [ -0.0009974100000000, -0.0003808100000000, -0.0001607600000000 ] - [ -0.0008806800000000, 0.0007173900000000, 0.0007205400000000 ] - [ -0.0010087300000000, 0.0003838200000000, 0.0001702200000000 ] - [ -0.0008806800000000, 0.0007173900000000, -0.0007205400000000 ] - [ -0.0010087300000000, 0.0003838200000000, -0.0001702200000000 ] - [ 0.0009329900000000, -0.0003219100000000, 0.0001030000000000 ] - [ 0.0004437100000000, -0.0001151500000000, -0.0002846100000000 ] - [ 0.0007516100000000, 0.0003290900000000, 0.0001195800000000 ] - [ 0.0015030800000000, 0.0004537600000000, -0.0000656400000000 ] - [ 0.0009329900000000, -0.0003219100000000, -0.0001030000000000 ] - [ 0.0004437100000000, -0.0001151500000000, 0.0002846100000000 ] - [ 0.0007516100000000, 0.0003290900000000, -0.0001195800000000 ] - [ 0.0015030800000000, 0.0004537600000000, 0.0000656400000000 ] - [ -0.0018843900000000, -0.0014028500000000, 0.0010577200000000 ] - [ -0.0010201300000000, -0.0004564400000000, 0.0002684600000000 ] - [ -0.0018843900000000, -0.0014028500000000, -0.0010577200000000 ] - [ -0.0010201300000000, -0.0004564400000000, -0.0002684600000000 ] - [ -0.0003420200000000, -0.0003217900000000, -0.0000259700000000 ] - [ -0.0010586100000000, 0.0004252800000000, 0.0001532200000000 ] - [ -0.0003420200000000, -0.0003217900000000, 0.0000259700000000 ] - [ -0.0010586100000000, 0.0004252800000000, -0.0001532200000000 ] - [ -0.0029889100000000, -0.0012079400000000, -0.0030552100000000 ] - [ 0.0008753100000000, -0.0003442800000000, 0.0001171900000000 ] - [ 0.0010582400000000, 0.0005721800000000, -0.0010759000000000 ] - [ 0.0008859800000000, 0.0003524700000000, 0.0001125000000000 ] - [ -0.0029889100000000, -0.0012079400000000, 0.0030552100000000 ] - [ 0.0008753100000000, -0.0003442800000000, -0.0001171900000000 ] - [ 0.0010582400000000, 0.0005721800000000, 0.0010759000000000 ] - [ 0.0008859800000000, 0.0003524700000000, -0.0001125000000000 ] - [ -0.0034891100000000, 0.0248255300000000, 0.0000000000000000 ] - [ 0.0004329300000000, 0.0002665800000000, 0.0000000000000000 ] - [ 0.0001357200000000, 0.0005697800000000, 0.0000000000000000 ] - [ 0.0004255200000000, -0.0002707100000000, 0.0000000000000000 ] - [ -0.0005692600000000, 0.0003277100000000, 0.0000000000000000 ] - [ -0.0000783300000000, -0.0001487100000000, 0.0000000000000000 ] - [ -0.0001498900000000, 0.0011923000000000, 0.0000000000000000 ] - [ -0.0001374300000000, 0.0009225000000000, 0.0000000000000000 ] - [ 0.0002283700000000, -0.0001909700000000, 0.0000000000000000 ] - [ 0.0005412000000000, -0.0001916900000000, 0.0000000000000000 ] - [ 0.0007043400000000, -0.0008032900000000, 0.0000000000000000 ] - [ -0.0000117800000000, -0.0008019100000000, 0.0000000000000000 ] - [ -0.0005025000000000, -0.0010045900000000, 0.0000000000000000 ] - [ -0.0002374500000000, -0.0002842300000000, 0.0000000000000000 ] - [ -0.0002710100000000, -0.0068540000000000, 0.0000000000000000 ] - [ -0.0002319400000000, 0.0002855700000000, 0.0000000000000000 ] - [ 0.0001356400000000, 0.0001677400000000, 0.0000101700000000 ] - [ -0.0030512700000000, -0.0013327400000000, -0.0024901400000000 ] - [ 0.0001240800000000, -0.0001707300000000, 0.0000081700000000 ] - [ 0.0017493200000000, -0.0027122800000000, -0.0014163200000000 ] - [ 0.0001240800000000, -0.0001707300000000, -0.0000081700000000 ] - [ 0.0017493200000000, -0.0027122800000000, 0.0014163200000000 ] - [ 0.0001356400000000, 0.0001677400000000, -0.0000101700000000 ] - [ -0.0030512700000000, -0.0013327400000000, 0.0024901400000000 ] - [ -0.0021673300000000, -0.0010933400000000, 0.0020511500000000 ] - [ 0.0001188100000000, 0.0000913900000000, 0.0000140100000000 ] - [ 0.0088572000000000, -0.0035152600000000, 0.0068278400000000 ] - [ 0.0001600800000000, -0.0000745500000000, -0.0000876800000000 ] - [ 0.0088572000000000, -0.0035152600000000, -0.0068278400000000 ] - [ 0.0001600800000000, -0.0000745500000000, 0.0000876800000000 ] - [ -0.0021673300000000, -0.0010933400000000, -0.0020511500000000 ] - [ 0.0001188100000000, 0.0000913900000000, -0.0000140100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000188800000000, -0.0000476000000000, 0.0000302900000000 ] - [ 0.0005605100000000, -0.0002102700000000, 0.0005275100000000 ] - [ -0.0000183500000000, 0.0000480800000000, 0.0000319800000000 ] - [ -0.0004620300000000, 0.0001914400000000, 0.0006323500000000 ] - [ 0.0000005100000000, -0.0001462200000000, 0.0000503900000000 ] - [ -0.0000019900000000, -0.0001460400000000, -0.0007456700000000 ] - [ -0.0000000200000000, 0.0001486700000000, 0.0000496800000000 ] - [ 0.0000060100000000, 0.0001489300000000, 0.0018145200000000 ] - [ 0.0000532100000000, 0.0010001100000000, -0.0000168800000000 ] - [ -0.0000137900000000, -0.0000035900000000, -0.0000094200000000 ] - [ -0.0000574400000000, -0.0010043300000000, -0.0000120300000000 ] - [ 0.0000140400000000, -0.0000004900000000, -0.0000085800000000 ] - [ 0.0000021800000000, -0.0001497800000000, -0.0028874000000000 ] - [ 0.0000000400000000, -0.0001452400000000, 0.0000248000000000 ] - [ -0.0000010500000000, 0.0001450000000000, 0.0021504400000000 ] - [ 0.0000013400000000, 0.0001461000000000, -0.0000223900000000 ] - [ -0.0012225000000000, -0.0014577900000000, 0.0004732200000000 ] - [ -0.0009077300000000, -0.0003487900000000, 0.0001171800000000 ] - [ -0.0006157700000000, 0.0007511000000000, 0.0002369200000000 ] - [ -0.0009343000000000, -0.0003573600000000, -0.0001282200000000 ] - [ -0.0008240400000000, -0.0005430400000000, -0.0007949200000000 ] - [ -0.0009154600000000, 0.0003299700000000, 0.0001011900000000 ] - [ -0.0009918800000000, 0.0012314800000000, -0.0010278000000000 ] - [ -0.0009278000000000, 0.0003749300000000, -0.0001450300000000 ] - [ 0.0009284300000000, -0.0003804300000000, 0.0001576900000000 ] - [ 0.0013251900000000, -0.0003636500000000, 0.0006805600000000 ] - [ 0.0010467500000000, 0.0002477500000000, 0.0000252800000000 ] - [ 0.0001268600000000, 0.0005007600000000, -0.0001853700000000 ] - [ 0.0009137600000000, -0.0003258600000000, -0.0000869800000000 ] - [ 0.0005196100000000, -0.0003468300000000, 0.0004370700000000 ] - [ 0.0007981400000000, 0.0004572100000000, -0.0002212800000000 ] - [ 0.0016890900000000, 0.0001975600000000, -0.0004154100000000 ] - [ -0.0025393000000000, -0.0013963800000000, 0.0017605600000000 ] - [ -0.0009206200000000, -0.0004340600000000, 0.0001961500000000 ] - [ 0.0007125100000000, 0.0007098700000000, 0.0015395500000000 ] - [ -0.0009103000000000, -0.0002658500000000, -0.0000406000000000 ] - [ -0.0004976300000000, 0.0000427300000000, -0.0001592700000000 ] - [ -0.0009418900000000, 0.0003166100000000, 0.0000970200000000 ] - [ -0.0013335900000000, 0.0006545500000000, -0.0003991700000000 ] - [ -0.0008946800000000, 0.0003847300000000, -0.0001456600000000 ] - [ -0.0052216700000000, 0.0039461700000000, -0.0017812400000000 ] - [ 0.0009248900000000, -0.0003648900000000, 0.0001337700000000 ] - [ 0.0005623000000000, 0.0006260500000000, -0.0013834400000000 ] - [ 0.0009399100000000, 0.0003564600000000, 0.0001352100000000 ] - [ 0.0070492100000000, -0.0046219300000000, -0.0019442000000000 ] - [ 0.0009092700000000, -0.0003368500000000, -0.0001057200000000 ] - [ 0.0012767600000000, 0.0000791800000000, -0.0016299100000000 ] - [ 0.0008964100000000, 0.0003446800000000, -0.0001063700000000 ] - [ 0.0003424600000000, 0.0001771300000000, -0.0270592000000000 ] - [ 0.0003249900000000, 0.0002828300000000, 0.0000182800000000 ] - [ 0.0003241300000000, -0.0002923100000000, 0.0069335100000000 ] - [ 0.0003259500000000, -0.0002827100000000, -0.0000097500000000 ] - [ -0.0003271700000000, -0.0002830800000000, 0.0005725000000000 ] - [ -0.0003244700000000, -0.0002830200000000, 0.0004856800000000 ] - [ -0.0003209200000000, 0.0002797400000000, -0.0013427600000000 ] - [ -0.0003372800000000, 0.0002821400000000, -0.0006746100000000 ] - [ 0.0003291800000000, 0.0002821500000000, -0.0004076800000000 ] - [ 0.0003265800000000, 0.0002801300000000, -0.0004066700000000 ] - [ 0.0003268600000000, -0.0002810900000000, 0.0007879100000000 ] - [ 0.0003257900000000, -0.0002838100000000, 0.0007847300000000 ] - [ -0.0003249200000000, -0.0002841900000000, 0.0011072200000000 ] - [ -0.0003273000000000, -0.0002820100000000, 0.0000065100000000 ] - [ -0.0003277600000000, 0.0002801200000000, -0.0013552600000000 ] - [ -0.0003282500000000, 0.0002812900000000, 0.0000177000000000 ] - [ -0.0000112000000000, 0.0001946100000000, 0.0000642300000000 ] - [ 0.0035442300000000, 0.0028200400000000, 0.0025471300000000 ] - [ -0.0000732900000000, -0.0001564400000000, -0.0000014600000000 ] - [ -0.0014172200000000, 0.0019228500000000, 0.0007247500000000 ] - [ 0.0000737800000000, -0.0001696000000000, -0.0000482000000000 ] - [ 0.0014300600000000, -0.0022562200000000, 0.0006809300000000 ] - [ 0.0000139500000000, 0.0001248600000000, 0.0000265800000000 ] - [ -0.0035123100000000, -0.0023836600000000, 0.0023848300000000 ] - [ -0.0013673700000000, -0.0011727200000000, 0.0017665400000000 ] - [ -0.0000407300000000, 0.0001476200000000, 0.0000042100000000 ] - [ 0.0121073100000000, -0.0077665200000000, 0.0070688500000000 ] - [ 0.0000443300000000, -0.0000595100000000, -0.0000962600000000 ] - [ -0.0122611300000000, 0.0074698700000000, 0.0069761400000000 ] - [ -0.0000476800000000, -0.0002897500000000, -0.0001658300000000 ] - [ 0.0013471000000000, 0.0015260400000000, 0.0016657500000000 ] - [ 0.0000403300000000, 0.0001923800000000, -0.0000567100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0030283100000000, -0.0000023500000000, 0.0000003300000000 ] - [ -0.0012713000000000, -0.0000007900000000, 0.0000005500000000 ] - [ 0.0069493500000000, 0.0000752900000000, 0.0000227000000000 ] - [ -0.0012730100000000, -0.0000052800000000, 0.0000001500000000 ] - [ 0.0042755300000000, -0.0001433100000000, -0.0000007100000000 ] - [ -0.0013008500000000, -0.0001510000000000, 0.0000006900000000 ] - [ 0.0067722800000000, 0.0001512000000000, 0.0000998700000000 ] - [ -0.0011972900000000, 0.0001535100000000, -0.0000070600000000 ] - [ -0.0020000400000000, 0.0002328400000000, -0.0011425700000000 ] - [ -0.0020141900000000, -0.0002386500000000, 0.0011645000000000 ] - [ -0.0014705800000000, -0.0002293700000000, 0.0006671300000000 ] - [ -0.0014728800000000, 0.0002316500000000, -0.0006810600000000 ] - [ -0.0013015800000000, 0.0004972900000000, -0.0000991900000000 ] - [ -0.0013023700000000, -0.0008158300000000, 0.0001010200000000 ] - [ -0.0010746900000000, 0.0002285700000000, -0.0002833400000000 ] - [ -0.0010685400000000, 0.0000806500000000, 0.0002916300000000 ] - [ -0.0016574100000000, -0.0005924800000000, 0.0004083400000000 ] - [ 0.0009391700000000, 0.0003181900000000, -0.0002894400000000 ] - [ -0.0016473100000000, -0.0006060200000000, -0.0004185400000000 ] - [ 0.0007321200000000, 0.0004559900000000, 0.0003400200000000 ] - [ -0.0017632700000000, 0.0006727600000000, 0.0005308600000000 ] - [ 0.2318337600000000, -0.1047819400000000, -0.1325555400000000 ] - [ -0.0017204800000000, 0.0006523600000000, -0.0005059800000000 ] - [ 0.0018226800000000, -0.0009862900000000, 0.0015828200000000 ] - [ 0.0028279400000000, -0.0010437600000000, 0.0005709600000000 ] - [ 0.0002201400000000, -0.0001302800000000, -0.0001373400000000 ] - [ 0.2446302400000000, 0.1138091500000000, 0.1432679800000000 ] - [ 0.0001737200000000, 0.0000804700000000, -0.0002226700000000 ] - [ 0.0026152600000000, -0.0011866300000000, -0.0006174200000000 ] - [ 0.0002371600000000, -0.0001223900000000, 0.0001427700000000 ] - [ 0.0036980100000000, 0.0017033100000000, -0.0018513900000000 ] - [ 0.0001604600000000, 0.0000729800000000, 0.0002329400000000 ] - [ -0.0013526300000000, -0.0006251000000000, 0.0003125000000000 ] - [ -0.0016459900000000, -0.0005148700000000, 0.0004001500000000 ] - [ -0.0019918100000000, -0.0001448900000000, 0.0000602500000000 ] - [ -0.0017220700000000, -0.0006706100000000, -0.0005379700000000 ] - [ -0.0012327900000000, 0.0002026300000000, 0.0003737100000000 ] - [ -0.0015500300000000, 0.0006026400000000, 0.0003741800000000 ] - [ -0.0014631400000000, 0.0001015600000000, -0.0004131300000000 ] - [ -0.0017646200000000, 0.0006927900000000, -0.0005708800000000 ] - [ 0.0002391400000000, -0.0002127100000000, -0.0001233100000000 ] - [ 0.0005365700000000, -0.0001069100000000, -0.0000315400000000 ] - [ 0.0003264500000000, 0.0001228500000000, -0.0001031300000000 ] - [ 0.0006472900000000, 0.0005290200000000, -0.0001027000000000 ] - [ 0.0001902200000000, -0.0000680700000000, 0.0002482300000000 ] - [ -0.0000556300000000, -0.0005881500000000, -0.0003445300000000 ] - [ 0.0001473800000000, 0.0000495800000000, 0.0002766400000000 ] - [ 0.0004568300000000, 0.0006516600000000, 0.0001185700000000 ] - [ 0.0016045500000000, 0.0001400000000000, -0.0000125700000000 ] - [ 0.0023213400000000, 0.0033172600000000, 0.0034988300000000 ] - [ 0.0015413400000000, -0.0001511500000000, -0.0000737000000000 ] - [ 0.0004082200000000, 0.0014466000000000, -0.0014169000000000 ] - [ -0.0002393700000000, -0.0020223000000000, 0.0014336100000000 ] - [ 0.0008831300000000, -0.0004002900000000, 0.0000696900000000 ] - [ 0.0016749600000000, -0.0028067000000000, -0.0035541800000000 ] - [ 0.0009435000000000, 0.0004125700000000, 0.0000089200000000 ] - [ 0.0003629000000000, 0.0024499000000000, -0.0013703000000000 ] - [ 0.0015004500000000, 0.0001575200000000, -0.0000417900000000 ] - [ 0.0080933700000000, 0.0085917800000000, 0.0121464700000000 ] - [ 0.0018745200000000, -0.0001134800000000, 0.0000490500000000 ] - [ 0.0012070500000000, -0.0004357300000000, -0.0000420100000000 ] - [ 0.0075312900000000, -0.0091975500000000, -0.0122238100000000 ] - [ 0.0008450000000000, 0.0003956800000000, 0.0000408200000000 ] - [ -0.0003084500000000, -0.0018706300000000, 0.0013448600000000 ] - [ -0.5119615199999999, -0.0081492900000000, -0.0104394800000000 ] - [ 0.0015273100000000, 0.0001094900000000, -0.0000284700000000 ] - [ -0.0038302800000000, -0.0001432300000000, -0.0000017400000000 ] - [ 0.0014143200000000, -0.0001438300000000, 0.0000096800000000 ] - [ -0.0035137900000000, -0.0001339700000000, 0.0000003400000000 ] - [ 0.0014086200000000, -0.0001369300000000, -0.0000015700000000 ] - [ -0.0046897900000000, 0.0001464300000000, -0.0000034600000000 ] - [ 0.0014883900000000, 0.0001410500000000, -0.0000045800000000 ] - [ 0.0010180500000000, 0.0004468300000000, -0.0000898100000000 ] - [ 0.0010147100000000, -0.0001775100000000, 0.0001047300000000 ] - [ 0.0013154700000000, -0.0003069100000000, 0.0002396700000000 ] - [ 0.0013147400000000, 0.0000348400000000, -0.0002378200000000 ] - [ 0.0013069400000000, -0.0005098600000000, -0.0004512800000000 ] - [ 0.0012961000000000, 0.0002686100000000, 0.0004801200000000 ] - [ 0.0017524600000000, 0.0006502300000000, 0.0002171600000000 ] - [ 0.0017489700000000, -0.0004106900000000, -0.0002005300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0001258000000000, 0.0002514200000000 ] - [ 0.0000000000000000, 0.0000132800000000, -0.0000071500000000 ] - [ 0.0000000000000000, 0.0109509800000000, -0.0014350300000000 ] - [ 0.0000000000000000, 0.0000028900000000, 0.0000101800000000 ] - [ 0.0000000000000000, -0.0024447600000000, -0.0006131700000000 ] - [ 0.0000000000000000, -0.0003346300000000, -0.0000031200000000 ] - [ 0.0000000000000000, 0.0042556900000000, -0.0004647300000000 ] - [ 0.0000000000000000, 0.0002708700000000, -0.0000022400000000 ] - [ -0.0012125000000000, -0.0000075700000000, -0.0006274600000000 ] - [ 0.0012125000000000, -0.0000075700000000, -0.0006274600000000 ] - [ -0.0006815500000000, 0.0000962800000000, 0.0003300500000000 ] - [ 0.0006815500000000, 0.0000962800000000, 0.0003300500000000 ] - [ 0.0001708000000000, 0.0008587900000000, 0.0001700600000000 ] - [ -0.0001708000000000, 0.0008587900000000, 0.0001700600000000 ] - [ 0.0002315900000000, -0.0006695400000000, 0.0000510200000000 ] - [ -0.0002315900000000, -0.0006695400000000, 0.0000510200000000 ] - [ -0.0009395200000000, -0.0004145600000000, 0.0001465700000000 ] - [ -0.0012588700000000, -0.0009382300000000, 0.0002792000000000 ] - [ -0.0009283300000000, -0.0004095700000000, -0.0001303600000000 ] - [ -0.0006273000000000, -0.0017200300000000, 0.0003165400000000 ] - [ -0.0009315200000000, 0.0004396300000000, 0.0001923400000000 ] - [ -0.0896452200000000, 0.0745741900000000, 0.0776394200000000 ] - [ -0.0009668700000000, 0.0004400500000000, -0.0001921200000000 ] - [ -0.0018304900000000, 0.0015273100000000, -0.0005138100000000 ] - [ 0.0012588700000000, -0.0009382300000000, 0.0002792000000000 ] - [ 0.0009395200000000, -0.0004145600000000, 0.0001465700000000 ] - [ 0.0896452200000000, 0.0745741900000000, 0.0776394200000000 ] - [ 0.0009315200000000, 0.0004396300000000, 0.0001923400000000 ] - [ 0.0006273000000000, -0.0017200300000000, 0.0003165400000000 ] - [ 0.0009283300000000, -0.0004095700000000, -0.0001303600000000 ] - [ 0.0018304900000000, 0.0015273100000000, -0.0005138100000000 ] - [ 0.0009668700000000, 0.0004400500000000, -0.0001921200000000 ] - [ -0.0003466200000000, 0.0005233900000000, -0.0003221600000000 ] - [ -0.0009530100000000, -0.0003611900000000, 0.0001288800000000 ] - [ 0.0000013600000000, 0.0001101300000000, -0.0000615400000000 ] - [ -0.0010237500000000, -0.0004273600000000, -0.0002165600000000 ] - [ -0.0003767500000000, -0.0004724500000000, -0.0003404500000000 ] - [ -0.0010096500000000, 0.0003261000000000, 0.0001410000000000 ] - [ 0.0000549500000000, -0.0009028300000000, 0.0006307000000000 ] - [ -0.0009924100000000, 0.0003681800000000, -0.0001257300000000 ] - [ 0.0009530100000000, -0.0003611900000000, 0.0001288800000000 ] - [ 0.0003466200000000, 0.0005233900000000, -0.0003221600000000 ] - [ 0.0010096500000000, 0.0003261000000000, 0.0001410000000000 ] - [ 0.0003767500000000, -0.0004724500000000, -0.0003404500000000 ] - [ 0.0010237500000000, -0.0004273600000000, -0.0002165600000000 ] - [ -0.0000013600000000, 0.0001101300000000, -0.0000615400000000 ] - [ 0.0009924100000000, 0.0003681800000000, -0.0001257300000000 ] - [ -0.0000549500000000, -0.0009028300000000, 0.0006307000000000 ] - [ 0.0001960500000000, 0.0002531200000000, 0.0000516600000000 ] - [ 0.0031601700000000, 0.0017281200000000, 0.0025551900000000 ] - [ 0.0001941000000000, -0.0002537200000000, -0.0000004800000000 ] - [ 0.0028495200000000, 0.0022708800000000, -0.0020678600000000 ] - [ -0.0028495200000000, 0.0022708800000000, -0.0020678600000000 ] - [ -0.0001941000000000, -0.0002537200000000, -0.0000004800000000 ] - [ -0.0031601700000000, 0.0017281200000000, 0.0025551900000000 ] - [ -0.0001960500000000, 0.0002531200000000, 0.0000516600000000 ] - [ 0.0021095400000000, 0.0015100400000000, -0.0013297500000000 ] - [ 0.0001808200000000, 0.0003284000000000, 0.0000262000000000 ] - [ 0.0080304100000000, 0.0030742500000000, 0.0075865300000000 ] - [ -0.0000144700000000, -0.0003488400000000, -0.0000429800000000 ] - [ 0.0000144700000000, -0.0003488400000000, -0.0000429800000000 ] - [ -0.0080304100000000, 0.0030742500000000, 0.0075865300000000 ] - [ -0.0001808200000000, 0.0003284000000000, 0.0000262000000000 ] - [ -0.0021095400000000, 0.0015100400000000, -0.0013297500000000 ] - [ 0.0000000000000000, -0.1804186500000000, -0.1658078400000000 ] - [ 0.0000000000000000, 0.0000754200000000, 0.0000171000000000 ] - [ 0.0000000000000000, 0.0010535700000000, -0.0000988300000000 ] - [ 0.0000000000000000, -0.0000232600000000, -0.0000023300000000 ] - [ 0.0000000000000000, 0.0041762200000000, -0.0003655200000000 ] - [ 0.0000000000000000, -0.0000553400000000, -0.0000378300000000 ] - [ 0.0000000000000000, -0.0015465600000000, -0.0000157400000000 ] - [ 0.0000000000000000, 0.0000055500000000, 0.0000863800000000 ] - [ -0.0003103000000000, 0.0009181700000000, 0.0001964800000000 ] - [ 0.0003103000000000, 0.0009181700000000, 0.0001964800000000 ] - [ -0.0001782200000000, -0.0010915800000000, 0.0004225200000000 ] - [ 0.0001782200000000, -0.0010915800000000, 0.0004225200000000 ] - [ -0.0003737100000000, -0.0007825900000000, -0.0002282400000000 ] - [ 0.0003737100000000, -0.0007825900000000, -0.0002282400000000 ] - [ -0.0005225300000000, 0.0015252700000000, -0.0004206200000000 ] - [ 0.0005225300000000, 0.0015252700000000, -0.0004206200000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0001235600000000, -0.0002425800000000 ] - [ 0.0000000000000000, -0.0000134100000000, 0.0000109400000000 ] - [ 0.0000000000000000, -0.0121900500000000, 0.0013748700000000 ] - [ 0.0000000000000000, -0.0000108900000000, -0.0000056000000000 ] - [ 0.0000000000000000, 0.0021496200000000, 0.0005916900000000 ] - [ 0.0000000000000000, 0.0000414700000000, 0.0000063500000000 ] - [ 0.0000000000000000, -0.0040185600000000, 0.0005609700000000 ] - [ 0.0000000000000000, 0.0000229200000000, -0.0000036300000000 ] - [ 0.0012213600000000, 0.0000011600000000, 0.0006439600000000 ] - [ -0.0012213600000000, 0.0000011600000000, 0.0006439600000000 ] - [ 0.0006852200000000, -0.0000917600000000, -0.0003355600000000 ] - [ -0.0006852200000000, -0.0000917600000000, -0.0003355600000000 ] - [ -0.0001694100000000, -0.0011599800000000, -0.0001634600000000 ] - [ 0.0001694100000000, -0.0011599800000000, -0.0001634600000000 ] - [ -0.0002360900000000, 0.0009648900000000, -0.0000475200000000 ] - [ 0.0002360900000000, 0.0009648900000000, -0.0000475200000000 ] - [ -0.0009094800000000, -0.0002952300000000, 0.0001076500000000 ] - [ -0.0005814200000000, 0.0002346400000000, -0.0000257100000000 ] - [ -0.0009068800000000, -0.0002936800000000, -0.0001082600000000 ] - [ -0.0011933600000000, 0.0010056700000000, -0.0005428900000000 ] - [ -0.0008570100000000, 0.0002414200000000, 0.0000263300000000 ] - [ 0.0857491600000000, -0.0758897200000000, -0.0757390200000000 ] - [ -0.0008779000000000, 0.0002665500000000, -0.0000518500000000 ] - [ -0.0000025100000000, -0.0008306000000000, 0.0002843900000000 ] - [ 0.0005814200000000, 0.0002346400000000, -0.0000257100000000 ] - [ 0.0009094800000000, -0.0002952300000000, 0.0001076500000000 ] - [ -0.0857491600000000, -0.0758897200000000, -0.0757390200000000 ] - [ 0.0008570100000000, 0.0002414200000000, 0.0000263300000000 ] - [ 0.0011933600000000, 0.0010056700000000, -0.0005428900000000 ] - [ 0.0009068800000000, -0.0002936800000000, -0.0001082600000000 ] - [ 0.0000025100000000, -0.0008306000000000, 0.0002843900000000 ] - [ 0.0008779000000000, 0.0002665500000000, -0.0000518500000000 ] - [ -0.0015096000000000, -0.0012398800000000, 0.0005833900000000 ] - [ -0.0008993300000000, -0.0003506900000000, 0.0001276900000000 ] - [ -0.0018257300000000, -0.0008016800000000, -0.0001613300000000 ] - [ -0.0007867600000000, -0.0002638200000000, -0.0000062600000000 ] - [ -0.0014828400000000, 0.0011888300000000, 0.0005981100000000 ] - [ -0.0008480900000000, 0.0003866400000000, 0.0001181000000000 ] - [ -0.0018740200000000, 0.0016027300000000, -0.0008567700000000 ] - [ -0.0008223300000000, 0.0003234500000000, -0.0001001700000000 ] - [ 0.0008993300000000, -0.0003506900000000, 0.0001276900000000 ] - [ 0.0015096000000000, -0.0012398800000000, 0.0005833900000000 ] - [ 0.0008480900000000, 0.0003866400000000, 0.0001181000000000 ] - [ 0.0014828400000000, 0.0011888300000000, 0.0005981100000000 ] - [ 0.0007867600000000, -0.0002638200000000, -0.0000062600000000 ] - [ 0.0018257300000000, -0.0008016800000000, -0.0001613300000000 ] - [ 0.0008223300000000, 0.0003234500000000, -0.0001001700000000 ] - [ 0.0018740200000000, 0.0016027300000000, -0.0008567700000000 ] - [ 0.0004619800000000, 0.0003088700000000, -0.0000456200000000 ] - [ -0.0025342100000000, -0.0011858500000000, -0.0025795300000000 ] - [ 0.0004629500000000, -0.0003096400000000, 0.0000053100000000 ] - [ -0.0022102100000000, -0.0028486400000000, 0.0020905400000000 ] - [ 0.0022102100000000, -0.0028486400000000, 0.0020905400000000 ] - [ -0.0004629500000000, -0.0003096400000000, 0.0000053100000000 ] - [ 0.0025342100000000, -0.0011858500000000, -0.0025795300000000 ] - [ -0.0004619800000000, 0.0003088700000000, -0.0000456200000000 ] - [ -0.0014364300000000, -0.0009519100000000, 0.0013187300000000 ] - [ 0.0004738800000000, 0.0002322400000000, -0.0000219700000000 ] - [ -0.0074101300000000, -0.0037028800000000, -0.0076337800000000 ] - [ 0.0006696400000000, -0.0002178100000000, 0.0000419800000000 ] - [ -0.0006696400000000, -0.0002178100000000, 0.0000419800000000 ] - [ 0.0074101300000000, -0.0037028800000000, -0.0076337800000000 ] - [ -0.0004738800000000, 0.0002322400000000, -0.0000219700000000 ] - [ 0.0014364300000000, -0.0009519100000000, 0.0013187300000000 ] - [ 0.0000000000000000, 0.1862740600000000, 0.1626421900000000 ] - [ 0.0000000000000000, 0.0004177400000000, 0.0002408400000000 ] - [ 0.0000000000000000, -0.0014015300000000, 0.0001554900000000 ] - [ 0.0000000000000000, -0.0002904100000000, 0.0000291500000000 ] - [ 0.0000000000000000, -0.0044628800000000, 0.0003189400000000 ] - [ 0.0000000000000000, -0.0002925300000000, -0.0000319900000000 ] - [ 0.0000000000000000, 0.0018967100000000, -0.0000528300000000 ] - [ 0.0000000000000000, 0.0003209100000000, -0.0001272700000000 ] - [ 0.0003107300000000, -0.0006403300000000, -0.0001936900000000 ] - [ -0.0003107300000000, -0.0006403300000000, -0.0001936900000000 ] - [ 0.0001795400000000, 0.0007851500000000, -0.0004044400000000 ] - [ -0.0001795400000000, 0.0007851500000000, -0.0004044400000000 ] - [ 0.0003792400000000, 0.0003658500000000, 0.0000715700000000 ] - [ -0.0003792400000000, 0.0003658500000000, 0.0000715700000000 ] - [ 0.0005250600000000, -0.0011173500000000, 0.0002663200000000 ] - [ -0.0005250600000000, -0.0011173500000000, 0.0002663200000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002583300000000, -0.0016763100000000 ] - [ 0.0000000000000000, 0.0000162600000000, -0.0001217900000000 ] - [ 0.0000000000000000, 0.0019734500000000, 0.0039043200000000 ] - [ 0.0000000000000000, 0.0000074900000000, 0.0001255300000000 ] - [ 0.0000000000000000, -0.0009942700000000, 0.0002761300000000 ] - [ 0.0000000000000000, -0.0002751600000000, 0.0000005800000000 ] - [ 0.0000000000000000, -0.0044631100000000, 0.0148373100000000 ] - [ 0.0000000000000000, 0.0001465900000000, -0.0000042400000000 ] - [ -0.0004979500000000, 0.0000297900000000, -0.0016739800000000 ] - [ 0.0004979500000000, 0.0000297900000000, -0.0016739800000000 ] - [ -0.0000615600000000, 0.0001515800000000, 0.0012501000000000 ] - [ 0.0000615600000000, 0.0001515800000000, 0.0012501000000000 ] - [ -0.0006045000000000, 0.0002564700000000, 0.0001729400000000 ] - [ 0.0006045000000000, 0.0002564700000000, 0.0001729400000000 ] - [ 0.0009946100000000, 0.0000473200000000, 0.0000687500000000 ] - [ -0.0009946100000000, 0.0000473200000000, 0.0000687500000000 ] - [ -0.0008955900000000, -0.0003321700000000, 0.0000394400000000 ] - [ -0.0004671000000000, -0.0002121100000000, -0.0007346800000000 ] - [ -0.0008832900000000, -0.0003310900000000, -0.0000303200000000 ] - [ -0.0008943200000000, 0.0002150200000000, 0.0004270300000000 ] - [ -0.0009434800000000, 0.0004278200000000, 0.0002429000000000 ] - [ -0.1136947100000000, 0.0785079000000000, 0.1115789100000000 ] - [ -0.0009823300000000, 0.0004301900000000, -0.0002449100000000 ] - [ -0.0014603100000000, 0.0006014200000000, -0.0018659700000000 ] - [ 0.0004671000000000, -0.0002121100000000, -0.0007346800000000 ] - [ 0.0008955900000000, -0.0003321700000000, 0.0000394400000000 ] - [ 0.1136947100000000, 0.0785079000000000, 0.1115789100000000 ] - [ 0.0009434800000000, 0.0004278200000000, 0.0002429000000000 ] - [ 0.0008943200000000, 0.0002150200000000, 0.0004270300000000 ] - [ 0.0008832900000000, -0.0003310900000000, -0.0000303200000000 ] - [ 0.0014603100000000, 0.0006014200000000, -0.0018659700000000 ] - [ 0.0009823300000000, 0.0004301900000000, -0.0002449100000000 ] - [ -0.0002825900000000, 0.0001498800000000, -0.0007575100000000 ] - [ -0.0009770900000000, -0.0003762100000000, 0.0001093900000000 ] - [ 0.0001725700000000, -0.0003236200000000, 0.0003876700000000 ] - [ -0.0010580900000000, -0.0004502100000000, -0.0002374700000000 ] - [ -0.0012011000000000, 0.0002505500000000, 0.0008884800000000 ] - [ -0.0008938700000000, 0.0002990300000000, 0.0001540900000000 ] - [ -0.0012815400000000, 0.0001951900000000, -0.0010403400000000 ] - [ -0.0008214300000000, 0.0002853100000000, -0.0000449400000000 ] - [ 0.0009770900000000, -0.0003762100000000, 0.0001093900000000 ] - [ 0.0002825900000000, 0.0001498800000000, -0.0007575100000000 ] - [ 0.0008938700000000, 0.0002990300000000, 0.0001540900000000 ] - [ 0.0012011000000000, 0.0002505500000000, 0.0008884800000000 ] - [ 0.0010580900000000, -0.0004502100000000, -0.0002374700000000 ] - [ -0.0001725700000000, -0.0003236200000000, 0.0003876700000000 ] - [ 0.0008214300000000, 0.0002853100000000, -0.0000449400000000 ] - [ 0.0012815400000000, 0.0001951900000000, -0.0010403400000000 ] - [ 0.0001678400000000, 0.0002725500000000, 0.0000604300000000 ] - [ 0.0036711200000000, 0.0027487700000000, 0.0024037900000000 ] - [ 0.0003751500000000, -0.0002781400000000, -0.0000196000000000 ] - [ -0.0011569200000000, -0.0016945200000000, 0.0007162800000000 ] - [ 0.0011569200000000, -0.0016945200000000, 0.0007162800000000 ] - [ -0.0003751500000000, -0.0002781400000000, -0.0000196000000000 ] - [ -0.0036711200000000, 0.0027487700000000, 0.0024037900000000 ] - [ -0.0001678400000000, 0.0002725500000000, 0.0000604300000000 ] - [ -0.0019128300000000, -0.0017590500000000, 0.0017385300000000 ] - [ 0.0005353300000000, 0.0002662900000000, 0.0000281300000000 ] - [ 0.0095015500000000, 0.0065797000000000, 0.0069719900000000 ] - [ -0.0000768100000000, -0.0003713600000000, -0.0000421900000000 ] - [ 0.0000768100000000, -0.0003713600000000, -0.0000421900000000 ] - [ -0.0095015500000000, 0.0065797000000000, 0.0069719900000000 ] - [ -0.0005353300000000, 0.0002662900000000, 0.0000281300000000 ] - [ 0.0019128300000000, -0.0017590500000000, 0.0017385300000000 ] - [ 0.0000000000000000, -0.1672642500000000, -0.2635011700000000 ] - [ 0.0000000000000000, 0.0001446500000000, -0.0000763300000000 ] - [ 0.0000000000000000, -0.0000460700000000, 0.0014684400000000 ] - [ 0.0000000000000000, -0.0001439900000000, 0.0001684000000000 ] - [ 0.0000000000000000, -0.0005049000000000, -0.0013171800000000 ] - [ 0.0000000000000000, -0.0001692100000000, -0.0001990000000000 ] - [ 0.0000000000000000, 0.0001639700000000, 0.0039582700000000 ] - [ 0.0000000000000000, 0.0000470300000000, 0.0002090200000000 ] - [ 0.0001018000000000, 0.0003355900000000, -0.0008885300000000 ] - [ -0.0001018000000000, 0.0003355900000000, -0.0008885300000000 ] - [ -0.0002469100000000, -0.0005669200000000, 0.0009098900000000 ] - [ 0.0002469100000000, -0.0005669200000000, 0.0009098900000000 ] - [ -0.0004467100000000, -0.0003531800000000, -0.0007141600000000 ] - [ 0.0004467100000000, -0.0003531800000000, -0.0007141600000000 ] - [ 0.0002175900000000, 0.0005498100000000, 0.0011198700000000 ] - [ -0.0002175900000000, 0.0005498100000000, 0.0011198700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0002469600000000, 0.0016810000000000 ] - [ 0.0000000000000000, -0.0000139800000000, 0.0001263600000000 ] - [ 0.0000000000000000, -0.0018608300000000, -0.0038936300000000 ] - [ 0.0000000000000000, -0.0000147100000000, -0.0001218300000000 ] - [ 0.0000000000000000, 0.0007012300000000, -0.0002728200000000 ] - [ 0.0000000000000000, -0.0000287900000000, 0.0000036800000000 ] - [ 0.0000000000000000, 0.0050500200000000, -0.0161926500000000 ] - [ 0.0000000000000000, 0.0001617200000000, -0.0000031300000000 ] - [ 0.0005095200000000, -0.0000358200000000, 0.0016912100000000 ] - [ -0.0005095200000000, -0.0000358200000000, 0.0016912100000000 ] - [ 0.0000653500000000, -0.0001463900000000, -0.0012553000000000 ] - [ -0.0000653500000000, -0.0001463900000000, -0.0012553000000000 ] - [ 0.0006071500000000, -0.0005713400000000, -0.0001655900000000 ] - [ -0.0006071500000000, -0.0005713400000000, -0.0001655900000000 ] - [ -0.0010004300000000, 0.0002646500000000, -0.0000572300000000 ] - [ 0.0010004300000000, 0.0002646500000000, -0.0000572300000000 ] - [ -0.0009738100000000, -0.0003856500000000, 0.0002281100000000 ] - [ -0.0014074800000000, -0.0005075800000000, 0.0010098000000000 ] - [ -0.0009717400000000, -0.0003810300000000, -0.0002220600000000 ] - [ -0.0009469600000000, -0.0009147800000000, -0.0006744800000000 ] - [ -0.0009202600000000, 0.0002911300000000, 0.0000231800000000 ] - [ 0.1072394000000000, -0.0747411200000000, -0.1116782200000000 ] - [ -0.0008897000000000, 0.0002911400000000, -0.0000174200000000 ] - [ -0.0003599300000000, 0.0000855800000000, 0.0016202800000000 ] - [ 0.0014074800000000, -0.0005075800000000, 0.0010098000000000 ] - [ 0.0009738100000000, -0.0003856500000000, 0.0002281100000000 ] - [ -0.1072394000000000, -0.0747411200000000, -0.1116782200000000 ] - [ 0.0009202600000000, 0.0002911300000000, 0.0000231800000000 ] - [ 0.0009469600000000, -0.0009147800000000, -0.0006744800000000 ] - [ 0.0009717400000000, -0.0003810300000000, -0.0002220600000000 ] - [ 0.0003599300000000, 0.0000855800000000, 0.0016202800000000 ] - [ 0.0008897000000000, 0.0002911400000000, -0.0000174200000000 ] - [ -0.0015906300000000, -0.0008738500000000, 0.0010303300000000 ] - [ -0.0008896900000000, -0.0003416900000000, 0.0001576300000000 ] - [ -0.0020436500000000, -0.0003877400000000, -0.0006414600000000 ] - [ -0.0007970400000000, -0.0002611700000000, -0.0000137100000000 ] - [ -0.0006700900000000, 0.0004749100000000, -0.0006202900000000 ] - [ -0.0009751800000000, 0.0004218800000000, 0.0001136700000000 ] - [ -0.0005855900000000, 0.0005300000000000, 0.0007829100000000 ] - [ -0.0010438100000000, 0.0004334200000000, -0.0002143400000000 ] - [ 0.0008896900000000, -0.0003416900000000, 0.0001576300000000 ] - [ 0.0015906300000000, -0.0008738500000000, 0.0010303300000000 ] - [ 0.0009751800000000, 0.0004218800000000, 0.0001136700000000 ] - [ 0.0006700900000000, 0.0004749100000000, -0.0006202900000000 ] - [ 0.0007970400000000, -0.0002611700000000, -0.0000137100000000 ] - [ 0.0020436500000000, -0.0003877400000000, -0.0006414600000000 ] - [ 0.0010438100000000, 0.0004334200000000, -0.0002143400000000 ] - [ 0.0005855900000000, 0.0005300000000000, 0.0007829100000000 ] - [ 0.0004901000000000, 0.0002867800000000, -0.0000570200000000 ] - [ -0.0030576700000000, -0.0022234900000000, -0.0024348800000000 ] - [ 0.0002818400000000, -0.0002788200000000, 0.0000215200000000 ] - [ 0.0018019900000000, 0.0011265300000000, -0.0007157100000000 ] - [ -0.0018019900000000, 0.0011265300000000, -0.0007157100000000 ] - [ -0.0002818400000000, -0.0002788200000000, 0.0000215200000000 ] - [ 0.0030576700000000, -0.0022234900000000, -0.0024348800000000 ] - [ -0.0004901000000000, 0.0002867800000000, -0.0000570200000000 ] - [ 0.0025781800000000, 0.0023319800000000, -0.0017415500000000 ] - [ 0.0001193900000000, 0.0002919100000000, -0.0000236100000000 ] - [ -0.0088683000000000, -0.0071629700000000, -0.0070463000000000 ] - [ 0.0007359600000000, -0.0001843400000000, 0.0000469000000000 ] - [ -0.0007359600000000, -0.0001843400000000, 0.0000469000000000 ] - [ 0.0088683000000000, -0.0071629700000000, -0.0070463000000000 ] - [ -0.0001193900000000, 0.0002919100000000, -0.0000236100000000 ] - [ -0.0025781800000000, 0.0023319800000000, -0.0017415500000000 ] - [ 0.0000000000000000, 0.1611462600000000, 0.2657892600000000 ] - [ 0.0000000000000000, 0.0002119800000000, 0.0001782000000000 ] - [ 0.0000000000000000, -0.0002501800000000, -0.0014634800000000 ] - [ 0.0000000000000000, -0.0001461500000000, -0.0001587400000000 ] - [ 0.0000000000000000, 0.0001367300000000, 0.0012309200000000 ] - [ 0.0000000000000000, -0.0001512800000000, 0.0001524000000000 ] - [ 0.0000000000000000, 0.0002007900000000, -0.0040268800000000 ] - [ 0.0000000000000000, 0.0002320000000000, -0.0001985000000000 ] - [ -0.0000993200000000, -0.0000689800000000, 0.0008873800000000 ] - [ 0.0000993200000000, -0.0000689800000000, 0.0008873800000000 ] - [ 0.0002486500000000, 0.0002833100000000, -0.0009044000000000 ] - [ -0.0002486500000000, 0.0002833100000000, -0.0009044000000000 ] - [ 0.0004536900000000, 0.0000156000000000, 0.0006410800000000 ] - [ -0.0004536900000000, 0.0000156000000000, 0.0006410800000000 ] - [ -0.0002169100000000, -0.0002259800000000, -0.0011855400000000 ] - [ 0.0002169100000000, -0.0002259800000000, -0.0011855400000000 ]