# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf6be9c8-27dc-45cf-b363-1971b330223f/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 InGaSe3 / P6_1 (169) / materials id 504952](https://mdr.nims.go.jp/datasets/ecdf4aaf-489c-49e6-858d-8ecf1b56a7a4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_1" number: 169 Hall_symbol: "P 61"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.957516550000000, -0.000000080000000, 0.000000000000000 ] # a - [ -3.478758210000000, 6.025386120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.801891300000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.669379970000000, 0.683249050000000, 0.142396320000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.986130920000000, 0.669379970000000, 0.309062990000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.683249050000000, 0.013869080000000, 0.975729660000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.316750950000000, 0.986130920000000, 0.475729660000000 ] mass: 69.723000 - symbol: Ga # 5 coordinates: [ 0.013869080000000, 0.330620030000000, 0.809062990000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.330620030000000, 0.316750950000000, 0.642396320000000 ] mass: 69.723000 - symbol: In # 7 coordinates: [ 0.333124360000000, 0.327983240000000, 0.003421800000000 ] mass: 114.818000 - symbol: In # 8 coordinates: [ 0.005141120000000, 0.333124360000000, 0.170088470000000 ] mass: 114.818000 - symbol: In # 9 coordinates: [ 0.327983240000000, 0.994858880000000, 0.836755130000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.672016760000000, 0.005141120000000, 0.336755130000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.994858880000000, 0.666875640000000, 0.670088470000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.666875640000000, 0.672016760000000, 0.503421800000000 ] mass: 114.818000 - symbol: Se # 13 coordinates: [ 0.366797540000000, 0.310104420000000, 0.153849470000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.056693110000000, 0.366797540000000, 0.320516140000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.310104420000000, 0.943306890000000, 0.987182810000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.689895580000000, 0.056693110000000, 0.487182810000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.943306890000000, 0.633202460000000, 0.820516140000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.633202460000000, 0.689895580000000, 0.653849470000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.974531890000000, 0.358376960000000, 0.020387090000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.616154920000000, 0.974531890000000, 0.187053760000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.358376960000000, 0.383845080000000, 0.853720430000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.641623040000000, 0.616154920000000, 0.353720430000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.383845080000000, 0.025468110000000, 0.687053760000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.025468110000000, 0.641623040000000, 0.520387090000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.022104720000000, 0.723928370000000, 0.179945320000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.298176350000000, 0.022104720000000, 0.346611980000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.723928370000000, 0.701823650000000, 0.013278650000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.276071630000000, 0.298176350000000, 0.513278650000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.701823650000000, 0.977895280000000, 0.846611980000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.977895280000000, 0.276071630000000, 0.679945320000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.143729447059465, 0.082982232842677, 0.000000000000000 ] # a* - [ 0.000000001908318, 0.165964468786372, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.053186138779560 ] # c*unit_cell: lattice: - [ 6.957516550000000, -0.000000080000000, 0.000000000000000 ] # a - [ -3.478758210000000, 6.025386120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.801891300000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.669379970000000, 0.683249050000000, 0.142396320000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.986130920000000, 0.669379970000000, 0.309062990000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.683249050000000, 0.013869080000000, 0.975729660000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.316750950000000, 0.986130920000000, 0.475729660000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.013869080000000, 0.330620030000000, 0.809062990000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.330620030000000, 0.316750950000000, 0.642396320000000 ] mass: 69.723000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.333124360000000, 0.327983240000000, 0.003421800000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.005141120000000, 0.333124360000000, 0.170088470000000 ] mass: 114.818000 reduced_to: 8 - symbol: In # 9 coordinates: [ 0.327983240000000, 0.994858880000000, 0.836755130000000 ] mass: 114.818000 reduced_to: 9 - symbol: In # 10 coordinates: [ 0.672016760000000, 0.005141120000000, 0.336755130000000 ] mass: 114.818000 reduced_to: 10 - symbol: In # 11 coordinates: [ 0.994858880000000, 0.666875640000000, 0.670088470000000 ] mass: 114.818000 reduced_to: 11 - symbol: In # 12 coordinates: [ 0.666875640000000, 0.672016760000000, 0.503421800000000 ] mass: 114.818000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.366797540000000, 0.310104420000000, 0.153849470000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.056693110000000, 0.366797540000000, 0.320516140000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.310104420000000, 0.943306890000000, 0.987182810000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.689895580000000, 0.056693110000000, 0.487182810000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.943306890000000, 0.633202460000000, 0.820516140000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.633202460000000, 0.689895580000000, 0.653849470000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.974531890000000, 0.358376960000000, 0.020387090000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.616154920000000, 0.974531890000000, 0.187053760000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.358376960000000, 0.383845080000000, 0.853720430000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.641623040000000, 0.616154920000000, 0.353720430000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.383845080000000, 0.025468110000000, 0.687053760000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.025468110000000, 0.641623040000000, 0.520387090000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.022104720000000, 0.723928370000000, 0.179945320000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.298176350000000, 0.022104720000000, 0.346611980000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.723928370000000, 0.701823650000000, 0.013278650000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.276071630000000, 0.298176350000000, 0.513278650000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.701823650000000, 0.977895280000000, 0.846611980000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.977895280000000, 0.276071630000000, 0.679945320000000 ] mass: 78.960000 reduced_to: 30supercell: lattice: - [ 13.915033100000000, -0.000000160000000, 0.000000000000000 ] # a - [ -6.957516420000000, 12.050772240000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.801891300000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.334689985000000, 0.341624525000000, 0.142396320000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.834689985000000, 0.341624525000000, 0.142396320000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.334689985000000, 0.841624525000000, 0.142396320000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.834689985000000, 0.841624525000000, 0.142396320000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.493065460000000, 0.334689985000000, 0.309062990000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.993065460000000, 0.334689985000000, 0.309062990000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.493065460000000, 0.834689985000000, 0.309062990000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.993065460000000, 0.834689985000000, 0.309062990000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.341624525000000, 0.006934540000000, 0.975729660000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.841624525000000, 0.006934540000000, 0.975729660000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.341624525000000, 0.506934540000000, 0.975729660000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.841624525000000, 0.506934540000000, 0.975729660000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.158375475000000, 0.493065460000000, 0.475729660000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.658375475000000, 0.493065460000000, 0.475729660000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.158375475000000, 0.993065460000000, 0.475729660000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.658375475000000, 0.993065460000000, 0.475729660000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.006934540000000, 0.165310015000000, 0.809062990000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.506934540000000, 0.165310015000000, 0.809062990000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.006934540000000, 0.665310015000000, 0.809062990000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.506934540000000, 0.665310015000000, 0.809062990000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.165310015000000, 0.158375475000000, 0.642396320000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.665310015000000, 0.158375475000000, 0.642396320000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.165310015000000, 0.658375475000000, 0.642396320000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.665310015000000, 0.658375475000000, 0.642396320000000 ] mass: 69.723000 reduced_to: 21 - symbol: In # 25 coordinates: [ 0.166562180000000, 0.163991620000000, 0.003421800000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 26 coordinates: [ 0.666562180000000, 0.163991620000000, 0.003421800000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 27 coordinates: [ 0.166562180000000, 0.663991620000000, 0.003421800000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 28 coordinates: [ 0.666562180000000, 0.663991620000000, 0.003421800000000 ] mass: 114.818000 reduced_to: 25 - symbol: In # 29 coordinates: [ 0.002570560000000, 0.166562180000000, 0.170088470000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.502570560000000, 0.166562180000000, 0.170088470000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 31 coordinates: [ 0.002570560000000, 0.666562180000000, 0.170088470000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 32 coordinates: [ 0.502570560000000, 0.666562180000000, 0.170088470000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 33 coordinates: [ 0.163991620000000, 0.497429440000000, 0.836755130000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.663991620000000, 0.497429440000000, 0.836755130000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.163991620000000, 0.997429440000000, 0.836755130000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 36 coordinates: [ 0.663991620000000, 0.997429440000000, 0.836755130000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 37 coordinates: [ 0.336008380000000, 0.002570560000000, 0.336755130000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.836008380000000, 0.002570560000000, 0.336755130000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.336008380000000, 0.502570560000000, 0.336755130000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 40 coordinates: [ 0.836008380000000, 0.502570560000000, 0.336755130000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 41 coordinates: [ 0.497429440000000, 0.333437820000000, 0.670088470000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.997429440000000, 0.333437820000000, 0.670088470000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 43 coordinates: [ 0.497429440000000, 0.833437820000000, 0.670088470000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 44 coordinates: [ 0.997429440000000, 0.833437820000000, 0.670088470000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 45 coordinates: [ 0.333437820000000, 0.336008380000000, 0.503421800000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.833437820000000, 0.336008380000000, 0.503421800000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 47 coordinates: [ 0.333437820000000, 0.836008380000000, 0.503421800000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 48 coordinates: [ 0.833437820000000, 0.836008380000000, 0.503421800000000 ] mass: 114.818000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.183398770000000, 0.155052210000000, 0.153849470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.683398770000000, 0.155052210000000, 0.153849470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.183398770000000, 0.655052210000000, 0.153849470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.683398770000000, 0.655052210000000, 0.153849470000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.028346555000000, 0.183398770000000, 0.320516140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.528346555000000, 0.183398770000000, 0.320516140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.028346555000000, 0.683398770000000, 0.320516140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.528346555000000, 0.683398770000000, 0.320516140000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.155052210000000, 0.471653445000000, 0.987182810000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.655052210000000, 0.471653445000000, 0.987182810000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.155052210000000, 0.971653445000000, 0.987182810000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.655052210000000, 0.971653445000000, 0.987182810000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.344947790000000, 0.028346555000000, 0.487182810000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.844947790000000, 0.028346555000000, 0.487182810000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.344947790000000, 0.528346555000000, 0.487182810000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.844947790000000, 0.528346555000000, 0.487182810000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.471653445000000, 0.316601230000000, 0.820516140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.971653445000000, 0.316601230000000, 0.820516140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 67 coordinates: [ 0.471653445000000, 0.816601230000000, 0.820516140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 68 coordinates: [ 0.971653445000000, 0.816601230000000, 0.820516140000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 69 coordinates: [ 0.316601230000000, 0.344947790000000, 0.653849470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 70 coordinates: [ 0.816601230000000, 0.344947790000000, 0.653849470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 71 coordinates: [ 0.316601230000000, 0.844947790000000, 0.653849470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 72 coordinates: [ 0.816601230000000, 0.844947790000000, 0.653849470000000 ] mass: 78.960000 reduced_to: 69 - symbol: Se # 73 coordinates: [ 0.487265945000000, 0.179188480000000, 0.020387090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.987265945000000, 0.179188480000000, 0.020387090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.487265945000000, 0.679188480000000, 0.020387090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.987265945000000, 0.679188480000000, 0.020387090000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.308077460000000, 0.487265945000000, 0.187053760000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 78 coordinates: [ 0.808077460000000, 0.487265945000000, 0.187053760000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 79 coordinates: [ 0.308077460000000, 0.987265945000000, 0.187053760000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 80 coordinates: [ 0.808077460000000, 0.987265945000000, 0.187053760000000 ] mass: 78.960000 reduced_to: 77 - symbol: Se # 81 coordinates: [ 0.179188480000000, 0.191922540000000, 0.853720430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 82 coordinates: [ 0.679188480000000, 0.191922540000000, 0.853720430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 83 coordinates: [ 0.179188480000000, 0.691922540000000, 0.853720430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 84 coordinates: [ 0.679188480000000, 0.691922540000000, 0.853720430000000 ] mass: 78.960000 reduced_to: 81 - symbol: Se # 85 coordinates: [ 0.320811520000000, 0.308077460000000, 0.353720430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.820811520000000, 0.308077460000000, 0.353720430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.320811520000000, 0.808077460000000, 0.353720430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.820811520000000, 0.808077460000000, 0.353720430000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.191922540000000, 0.012734055000000, 0.687053760000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 90 coordinates: [ 0.691922540000000, 0.012734055000000, 0.687053760000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 91 coordinates: [ 0.191922540000000, 0.512734055000000, 0.687053760000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 92 coordinates: [ 0.691922540000000, 0.512734055000000, 0.687053760000000 ] mass: 78.960000 reduced_to: 89 - symbol: Se # 93 coordinates: [ 0.012734055000000, 0.320811520000000, 0.520387090000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 94 coordinates: [ 0.512734055000000, 0.320811520000000, 0.520387090000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 95 coordinates: [ 0.012734055000000, 0.820811520000000, 0.520387090000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 96 coordinates: [ 0.512734055000000, 0.820811520000000, 0.520387090000000 ] mass: 78.960000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.011052360000000, 0.361964185000000, 0.179945320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.511052360000000, 0.361964185000000, 0.179945320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.011052360000000, 0.861964185000000, 0.179945320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.511052360000000, 0.861964185000000, 0.179945320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.149088175000000, 0.011052360000000, 0.346611980000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.649088175000000, 0.011052360000000, 0.346611980000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.149088175000000, 0.511052360000000, 0.346611980000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.649088175000000, 0.511052360000000, 0.346611980000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.361964185000000, 0.350911825000000, 0.013278650000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.861964185000000, 0.350911825000000, 0.013278650000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.361964185000000, 0.850911825000000, 0.013278650000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.861964185000000, 0.850911825000000, 0.013278650000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.138035815000000, 0.149088175000000, 0.513278650000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.638035815000000, 0.149088175000000, 0.513278650000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.138035815000000, 0.649088175000000, 0.513278650000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.638035815000000, 0.649088175000000, 0.513278650000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.350911825000000, 0.488947640000000, 0.846611980000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.850911825000000, 0.488947640000000, 0.846611980000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.350911825000000, 0.988947640000000, 0.846611980000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.850911825000000, 0.988947640000000, 0.846611980000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.488947640000000, 0.138035815000000, 0.679945320000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.988947640000000, 0.138035815000000, 0.679945320000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.488947640000000, 0.638035815000000, 0.679945320000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.988947640000000, 0.638035815000000, 0.679945320000000 ] mass: 78.960000 reduced_to: 117born_effective_charge:- # 1 (Ga) - [ 2.515656250000000, 0.677880290000000, 0.502698990000000 ] - [ -0.646835340000000, 2.465728370000000, 0.146694310000000 ] - [ 0.167502740000000, 0.657870950000000, 2.579749800000000 ]- # 2 (Ga) - [ 2.464767481657096, 0.676215984236334, 0.124308496249285 ] - [ -0.648499645835748, 2.516617138342904, 0.508697250674030 ] - [ -0.485981585172405, 0.473997103459207, 2.579749800000000 ]- # 3 (Ga) - [ 2.491653196930760, 0.632977170961600, 0.378390493750715 ] - [ -0.691738459065819, 2.489731423069240, -0.362002940674030 ] - [ 0.653484325172405, 0.183873846540793, 2.579749800000000 ]- # 4 (Ga) - [ 2.491653196930760, 0.632977170961600, -0.378390493750715 ] - [ -0.691738459065819, 2.489731423069240, 0.362002940674030 ] - [ -0.653484325172405, -0.183873846540793, 2.579749800000000 ]- # 5 (Ga) - [ 2.464767481657096, 0.676215984236334, -0.124308496249285 ] - [ -0.648499645835748, 2.516617138342904, -0.508697250674030 ] - [ 0.485981585172405, -0.473997103459207, 2.579749800000000 ]- # 6 (Ga) - [ 2.515656250000000, 0.677880290000000, -0.502698990000000 ] - [ -0.646835340000000, 2.465728370000000, -0.146694310000000 ] - [ -0.167502740000000, -0.657870950000000, 2.579749800000000 ]- # 7 (In) - [ 2.851823470000000, -0.481130620000000, -0.232053820000000 ] - [ 0.564998120000000, 2.797969260000000, 0.611888460000000 ] - [ -0.107427380000000, 0.341696280000000, 3.870827610000000 ]- # 8 (In) - [ 2.775117120247859, -0.520711688348500, -0.645937860824874 ] - [ 0.525417051548378, 2.874675609752141, 0.104979726473176 ] - [ -0.349631348770456, 0.077813300061356, 3.870827610000000 ]- # 9 (In) - [ 2.847748505867312, -0.567350801720493, 0.413884040824874 ] - [ 0.478777938286575, 2.802044224132688, 0.506908733526824 ] - [ 0.242203968770456, 0.263882979938644, 3.870827610000000 ]- # 10 (In) - [ 2.847748505867312, -0.567350801720493, -0.413884040824874 ] - [ 0.478777938286575, 2.802044224132688, -0.506908733526824 ] - [ -0.242203968770456, -0.263882979938644, 3.870827610000000 ]- # 11 (In) - [ 2.775117120247859, -0.520711688348500, 0.645937860824874 ] - [ 0.525417051548378, 2.874675609752141, -0.104979726473176 ] - [ 0.349631348770456, -0.077813300061356, 3.870827610000000 ]- # 12 (In) - [ 2.851823470000000, -0.481130620000000, 0.232053820000000 ] - [ 0.564998120000000, 2.797969260000000, -0.611888460000000 ] - [ 0.107427380000000, -0.341696280000000, 3.870827610000000 ]- # 13 (Se) - [ -2.074561820000000, -0.647137440000000, 0.375163610000000 ] - [ -0.618232150000000, -1.499219910000000, -0.170365080000000 ] - [ 0.210306120000000, -0.112452020000000, -1.958368100000000 ]- # 14 (Se) - [ -1.095134282427377, 0.052759396884707, 0.335122292439667 ] - [ 0.081664688172409, -2.478647447572623, 0.239718676916100 ] - [ 0.202539365890180, 0.125904432435712, -1.958368100000000 ]- # 15 (Se) - [ -2.190976492541810, 0.551020107640291, 0.040041317560333 ] - [ 0.579925397296125, -1.382805237458190, -0.410083756916100 ] - [ 0.007766754109820, -0.238356452435712, -1.958368100000000 ]- # 16 (Se) - [ -2.190976492541810, 0.551020107640291, -0.040041317560333 ] - [ 0.579925397296125, -1.382805237458190, 0.410083756916100 ] - [ -0.007766754109820, 0.238356452435712, -1.958368100000000 ]- # 17 (Se) - [ -1.095134282427377, 0.052759396884707, -0.335122292439667 ] - [ 0.081664688172409, -2.478647447572623, -0.239718676916100 ] - [ -0.202539365890180, -0.125904432435712, -1.958368100000000 ]- # 18 (Se) - [ -2.074561820000000, -0.647137440000000, -0.375163610000000 ] - [ -0.618232150000000, -1.499219910000000, 0.170365080000000 ] - [ -0.210306120000000, 0.112452020000000, -1.958368100000000 ]- # 19 (Se) - [ -2.017670900000000, -0.516713270000000, -0.029232290000000 ] - [ -0.501741810000000, -1.486199370000000, -0.477537070000000 ] - [ -0.078951850000000, -0.416490120000000, -2.224289210000000 ]- # 20 (Se) - [ -1.178063266545847, 0.016994116253584, 0.398943088881637 ] - [ 0.031965577367343, -2.325807003454153, -0.264084440455004 ] - [ 0.321215099366923, -0.276619368037208, -2.224289210000000 ]- # 21 (Se) - [ -2.060071238438193, 0.477261963292118, -0.428175378881637 ] - [ 0.492233423083605, -1.443799031561807, -0.213452629544996 ] - [ -0.400166949366923, -0.139870751962792, -2.224289210000000 ]- # 22 (Se) - [ -2.060071238438193, 0.477261963292118, 0.428175378881637 ] - [ 0.492233423083605, -1.443799031561807, 0.213452629544996 ] - [ 0.400166949366923, 0.139870751962792, -2.224289210000000 ]- # 23 (Se) - [ -1.178063266545847, 0.016994116253584, -0.398943088881637 ] - [ 0.031965577367343, -2.325807003454153, 0.264084440455004 ] - [ -0.321215099366923, 0.276619368037208, -2.224289210000000 ]- # 24 (Se) - [ -2.017670900000000, -0.516713270000000, 0.029232290000000 ] - [ -0.501741810000000, -1.486199370000000, 0.477537070000000 ] - [ 0.078951850000000, 0.416490120000000, -2.224289210000000 ]- # 25 (Se) - [ -2.083725440000000, 0.511111520000000, -0.570025270000000 ] - [ 0.745821670000000, -1.469799900000000, -0.207437240000000 ] - [ -0.495253450000000, -0.180737370000000, -2.267920100000000 ]- # 26 (Se) - [ -2.167549321582385, -0.697425929451948, -0.105366715806498 ] - [ -0.462715779390839, -1.385976018417615, -0.597374984454602 ] - [ -0.091103570873679, -0.519270754155107, -2.267920100000000 ]- # 27 (Se) - [ -1.079013248167414, -0.165750816369351, -0.464658554193502 ] - [ 0.068959335159629, -2.474512091832586, 0.389937744454602 ] - [ -0.404149879126321, 0.338533384155107, -2.267920100000000 ]- # 28 (Se) - [ -1.079013248167414, -0.165750816369351, 0.464658554193502 ] - [ 0.068959335159629, -2.474512091832586, -0.389937744454602 ] - [ 0.404149879126321, -0.338533384155107, -2.267920100000000 ]- # 29 (Se) - [ -2.167549321582385, -0.697425929451948, 0.105366715806498 ] - [ -0.462715779390839, -1.385976018417615, 0.597374984454602 ] - [ 0.091103570873679, 0.519270754155107, -2.267920100000000 ]- # 30 (Se) - [ -2.083725440000000, 0.511111520000000, 0.570025270000000 ] - [ 0.745821670000000, -1.469799900000000, 0.207437240000000 ] - [ 0.495253450000000, 0.180737370000000, -2.267920100000000 ]dielectric_constant: - [ 9.294741730000000, -0.000007100000000, 0.000000000000000 ] - [ 0.000007110000000, 9.294741730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.825657059999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000001149836, 0.0000000000000000 ] forces: - [ -0.0963390000000000, 0.0033536400000000, 0.0050664700000000 ] - [ 0.0016389000000000, 0.0016721300000000, -0.0004859900000000 ] - [ 0.0017146600000000, 0.0007651100000000, -0.0007347100000000 ] - [ 0.0007073900000000, 0.0011654000000000, -0.0007230800000000 ] - [ -0.0029366000000000, 0.0001274600000000, 0.0105404600000000 ] - [ -0.0003575800000000, 0.0011521600000000, -0.0009932700000000 ] - [ 0.0001994600000000, -0.0005166700000000, -0.0011576200000000 ] - [ -0.0010962100000000, 0.0008440000000000, -0.0010582200000000 ] - [ 0.0001129700000000, -0.0008907000000000, -0.0008353100000000 ] - [ 0.0014928300000000, 0.0012471800000000, -0.0005085700000000 ] - [ 0.0008729600000000, 0.0020516300000000, 0.0017541500000000 ] - [ 0.0012606500000000, 0.0004965600000000, -0.0006468600000000 ] - [ -0.0014437200000000, -0.0003760400000000, -0.0014287100000000 ] - [ -0.0011906700000000, -0.0007551000000000, 0.0007435300000000 ] - [ -0.0013319300000000, -0.0004773300000000, -0.0010590000000000 ] - [ -0.0010476200000000, -0.0004679600000000, -0.0009001600000000 ] - [ 0.0006671500000000, -0.0008298500000000, -0.0005491000000000 ] - [ 0.0008613200000000, -0.0007706000000000, -0.0008705500000000 ] - [ 0.0009931000000000, -0.0006962100000000, -0.0006919500000000 ] - [ 0.0011758000000000, -0.0005977400000000, -0.0004969200000000 ] - [ -0.0002753600000000, -0.0011844900000000, -0.0006514200000000 ] - [ -0.0003067500000000, -0.0012172000000000, -0.0006313300000000 ] - [ -0.0003189700000000, -0.0011916000000000, -0.0008033700000000 ] - [ -0.0000978700000000, -0.0012811300000000, -0.0005378700000000 ] - [ 0.0006373300000000, 0.0005148400000000, 0.0067622500000000 ] - [ 0.0017510800000000, 0.0002310700000000, 0.0001482600000000 ] - [ 0.0008802900000000, 0.0001169300000000, 0.0006597000000000 ] - [ 0.0001628700000000, 0.0006122700000000, 0.0006059600000000 ] - [ 0.0044521000000000, 0.0035931700000000, -0.0000681000000000 ] - [ 0.0050815800000000, -0.0079561000000000, -0.0009992100000000 ] - [ 0.0000185500000000, 0.0019093300000000, 0.0005164600000000 ] - [ -0.0049670200000000, -0.0030844400000000, 0.0028242100000000 ] - [ 0.0003896100000000, -0.0005756400000000, 0.0011245500000000 ] - [ 0.0005154800000000, -0.0005357600000000, 0.0004268500000000 ] - [ 0.0006254900000000, -0.0008093200000000, 0.0012192200000000 ] - [ 0.0007667700000000, -0.0006540400000000, 0.0007381800000000 ] - [ -0.0019191800000000, -0.0012180100000000, 0.0009966200000000 ] - [ -0.0004516300000000, 0.0008978700000000, 0.0005433300000000 ] - [ -0.0011858500000000, 0.0019276300000000, -0.0059514500000000 ] - [ 0.0006120700000000, 0.0006633000000000, 0.0007553800000000 ] - [ -0.0001637700000000, -0.0007997500000000, 0.0009946400000000 ] - [ -0.0001583000000000, -0.0008154400000000, 0.0006234200000000 ] - [ -0.0002260400000000, -0.0007669000000000, 0.0005995200000000 ] - [ -0.0001908600000000, -0.0008963200000000, 0.0007283700000000 ] - [ -0.0008121200000000, -0.0000733200000000, 0.0010820500000000 ] - [ -0.0005837200000000, -0.0004472800000000, 0.0006350800000000 ] - [ -0.0007065500000000, -0.0004606500000000, 0.0006113300000000 ] - [ -0.0008248900000000, -0.0000725700000000, 0.0004926500000000 ] - [ 0.0073450400000000, 0.0130125800000000, 0.0010898400000000 ] - [ -0.0028157200000000, -0.0021645200000000, 0.0059914600000000 ] - [ -0.0017210100000000, -0.0027565100000000, 0.0055634200000000 ] - [ -0.0014807300000000, -0.0017003000000000, 0.0052662600000000 ] - [ 0.0008590200000000, -0.0029822000000000, 0.0058358200000000 ] - [ 0.0008425300000000, 0.0004274900000000, 0.0026992600000000 ] - [ 0.0012372400000000, -0.0031109900000000, 0.0055409400000000 ] - [ 0.0021839100000000, -0.0001614400000000, 0.0077819800000000 ] - [ -0.0030055800000000, 0.0002001400000000, 0.0049847800000000 ] - [ -0.0028550100000000, 0.0001439500000000, 0.0056001400000000 ] - [ -0.0022113200000000, -0.0000515800000000, 0.0045235500000000 ] - [ -0.0033669700000000, 0.0002533200000000, 0.0055088300000000 ] - [ 0.0031901500000000, 0.0000607200000000, 0.0052892700000000 ] - [ 0.0028872300000000, -0.0003473200000000, 0.0055328700000000 ] - [ 0.0031465900000000, -0.0006134300000000, 0.0055661800000000 ] - [ 0.0024424200000000, -0.0000347500000000, 0.0052209000000000 ] - [ -0.0011426900000000, 0.0026505500000000, 0.0053133900000000 ] - [ -0.0012408000000000, 0.0026112600000000, 0.0053095000000000 ] - [ -0.0012710600000000, 0.0026283600000000, 0.0053755000000000 ] - [ -0.0013127900000000, 0.0026304100000000, 0.0052935900000000 ] - [ 0.0017723700000000, 0.0024265500000000, 0.0054325000000000 ] - [ 0.0016106700000000, 0.0024398100000000, 0.0053919500000000 ] - [ 0.0016728800000000, 0.0024906100000000, 0.0054414500000000 ] - [ 0.0016017700000000, 0.0023855800000000, 0.0054036500000000 ] - [ 0.0009696700000000, 0.0029729500000000, -0.0023828100000000 ] - [ 0.0003014400000000, 0.0012523700000000, -0.0038892000000000 ] - [ 0.0016359700000000, 0.0021707400000000, -0.0044913000000000 ] - [ 0.0010234300000000, 0.0017317700000000, -0.0033388600000000 ] - [ 0.0280877500000000, -0.0229565600000000, -0.0153173000000000 ] - [ -0.0013262000000000, 0.0013063200000000, -0.0030789400000000 ] - [ -0.0018567000000000, 0.0034041700000000, -0.0031757600000000 ] - [ -0.0012999200000000, 0.0016851900000000, -0.0032414200000000 ] - [ 0.0025144600000000, 0.0004048700000000, -0.0031258400000000 ] - [ 0.0020182500000000, 0.0000670700000000, -0.0031562100000000 ] - [ 0.0020744800000000, 0.0000727600000000, -0.0034841500000000 ] - [ 0.0023571900000000, -0.0001420400000000, -0.0035022200000000 ] - [ -0.0005056600000000, -0.0010734500000000, -0.0043831800000000 ] - [ -0.0026958800000000, 0.0001346800000000, -0.0031882100000000 ] - [ -0.0025839300000000, 0.0005148600000000, -0.0032909600000000 ] - [ -0.0020828500000000, -0.0001344700000000, -0.0032465500000000 ] - [ 0.0011011800000000, -0.0018559000000000, -0.0033586700000000 ] - [ 0.0010795000000000, -0.0018178500000000, -0.0033802100000000 ] - [ 0.0011627000000000, -0.0018809000000000, -0.0033172800000000 ] - [ 0.0010885600000000, -0.0019243100000000, -0.0034512500000000 ] - [ -0.0011986900000000, -0.0019546500000000, -0.0031427200000000 ] - [ -0.0009736000000000, -0.0018645000000000, -0.0036150000000000 ] - [ -0.0010388800000000, -0.0018805300000000, -0.0032536300000000 ] - [ -0.0011227000000000, -0.0019127800000000, -0.0032208500000000 ] - [ 0.0024082500000000, 0.0007017900000000, -0.0020696100000000 ] - [ 0.0544195600000000, 0.0116265800000000, 0.0082537100000000 ] - [ 0.0035790000000000, 0.0000858200000000, -0.0020501800000000 ] - [ 0.0030243100000000, 0.0015770200000000, -0.0020212900000000 ] - [ 0.0014952100000000, 0.0034537500000000, -0.0019062200000000 ] - [ 0.0010905800000000, 0.0034902500000000, -0.0017674400000000 ] - [ 0.0005208500000000, 0.0028732000000000, -0.0009903800000000 ] - [ 0.0005492100000000, 0.0026694700000000, -0.0046058500000000 ] - [ 0.0076276300000000, -0.0030636500000000, -0.0130012000000000 ] - [ 0.0019707600000000, -0.0028462400000000, -0.0019650300000000 ] - [ 0.0021757500000000, -0.0023729700000000, -0.0020302500000000 ] - [ 0.0020591600000000, -0.0028844600000000, -0.0019333400000000 ] - [ -0.0021219300000000, 0.0027828200000000, -0.0021695500000000 ] - [ -0.0021437400000000, 0.0027075500000000, -0.0020299400000000 ] - [ -0.0021470400000000, 0.0027458000000000, -0.0017978400000000 ] - [ -0.0021492400000000, 0.0024790700000000, -0.0024695500000000 ] - [ -0.0010001100000000, -0.0040249700000000, -0.0015684200000000 ] - [ -0.0014188100000000, -0.0032625400000000, -0.0019707100000000 ] - [ -0.0009229300000000, -0.0028630100000000, -0.0018553400000000 ] - [ -0.0012981800000000, -0.0033090200000000, -0.0022217700000000 ] - [ -0.0033649600000000, -0.0005358700000000, -0.0021225700000000 ] - [ -0.0032878900000000, -0.0005579100000000, -0.0019930600000000 ] - [ -0.0034300000000000, -0.0006112800000000, -0.0020284600000000 ] - [ -0.0033913200000000, -0.0005427800000000, -0.0020200800000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0947461500000000, -0.0018146900000000, -0.0078833100000000 ] - [ -0.0011292300000000, 0.0007683000000000, -0.0009380200000000 ] - [ -0.0011872500000000, 0.0016623700000000, -0.0006986200000000 ] - [ -0.0001845600000000, 0.0012758600000000, -0.0007056300000000 ] - [ 0.0010920900000000, 0.0014996700000000, -0.0119429700000000 ] - [ -0.0014944900000000, 0.0004785100000000, -0.0004354400000000 ] - [ -0.0020633200000000, 0.0021445500000000, -0.0002736500000000 ] - [ -0.0007595500000000, 0.0007730900000000, -0.0003737900000000 ] - [ 0.0022165100000000, 0.0016549100000000, -0.0005992000000000 ] - [ 0.0008425200000000, -0.0004824000000000, -0.0009273600000000 ] - [ 0.0014790000000000, -0.0012941000000000, -0.0031899800000000 ] - [ 0.0010813500000000, 0.0002665600000000, -0.0007882800000000 ] - [ -0.0008965100000000, -0.0003896400000000, -0.0000097800000000 ] - [ -0.0011460400000000, -0.0000112900000000, -0.0021731500000000 ] - [ -0.0010075200000000, -0.0002826000000000, -0.0003810400000000 ] - [ -0.0012885700000000, -0.0002959500000000, -0.0005349600000000 ] - [ 0.0011862400000000, -0.0008007800000000, -0.0008867000000000 ] - [ 0.0009942400000000, -0.0008528100000000, -0.0005609300000000 ] - [ 0.0008601200000000, -0.0009302300000000, -0.0007408600000000 ] - [ 0.0006766900000000, -0.0010315300000000, -0.0009360900000000 ] - [ -0.0002434500000000, -0.0012491600000000, -0.0007719400000000 ] - [ -0.0002225900000000, -0.0012174500000000, -0.0007968000000000 ] - [ -0.0002002200000000, -0.0012438400000000, -0.0006224300000000 ] - [ -0.0004256600000000, -0.0011541900000000, -0.0008903700000000 ] - [ 0.0009708700000000, -0.0000158400000000, -0.0054519300000000 ] - [ -0.0001560000000000, 0.0002597800000000, 0.0011552200000000 ] - [ 0.0007062600000000, 0.0003772200000000, 0.0006445800000000 ] - [ 0.0014269700000000, -0.0001192200000000, 0.0006938500000000 ] - [ -0.0041015900000000, -0.0020057000000000, 0.0013728700000000 ] - [ -0.0046656800000000, 0.0095771000000000, 0.0022986000000000 ] - [ 0.0003464500000000, -0.0002990000000000, 0.0007860500000000 ] - [ 0.0053404800000000, 0.0047141200000000, -0.0015409300000000 ] - [ 0.0008395800000000, -0.0005566200000000, 0.0001716200000000 ] - [ 0.0007119400000000, -0.0005979300000000, 0.0008734500000000 ] - [ 0.0005996800000000, -0.0003238300000000, 0.0000821700000000 ] - [ 0.0004612500000000, -0.0004787900000000, 0.0005642900000000 ] - [ 0.0006894800000000, 0.0023494100000000, 0.0003094600000000 ] - [ -0.0007752600000000, 0.0002346100000000, 0.0007566400000000 ] - [ -0.0000494900000000, -0.0007961100000000, 0.0072632000000000 ] - [ -0.0018322800000000, 0.0004763600000000, 0.0005373800000000 ] - [ -0.0002035800000000, -0.0008228500000000, 0.0003055800000000 ] - [ -0.0002044600000000, -0.0008045300000000, 0.0006756000000000 ] - [ -0.0001452100000000, -0.0008538700000000, 0.0007002400000000 ] - [ -0.0001749400000000, -0.0007237700000000, 0.0005742900000000 ] - [ -0.0007746200000000, -0.0004185100000000, 0.0002204400000000 ] - [ -0.0010036100000000, -0.0000440900000000, 0.0006663000000000 ] - [ -0.0008862600000000, -0.0000345400000000, 0.0006904100000000 ] - [ -0.0007677500000000, -0.0004201700000000, 0.0008067600000000 ] - [ -0.0106429900000000, -0.0179897800000000, 0.0098292300000000 ] - [ -0.0005612800000000, -0.0027200600000000, 0.0049231200000000 ] - [ -0.0016601100000000, -0.0021124800000000, 0.0053534500000000 ] - [ -0.0019006500000000, -0.0031830900000000, 0.0056518300000000 ] - [ 0.0016497400000000, -0.0023631800000000, 0.0050779000000000 ] - [ 0.0016600400000000, -0.0057768500000000, 0.0082023800000000 ] - [ 0.0012778100000000, -0.0022445700000000, 0.0053781800000000 ] - [ 0.0003316000000000, -0.0052077500000000, 0.0031175500000000 ] - [ -0.0028881000000000, 0.0002967000000000, 0.0059274400000000 ] - [ -0.0030377000000000, 0.0003531400000000, 0.0053110300000000 ] - [ -0.0036848700000000, 0.0005475700000000, 0.0063881200000000 ] - [ -0.0025298200000000, 0.0002444600000000, 0.0054008800000000 ] - [ 0.0026964000000000, -0.0005587800000000, 0.0056211400000000 ] - [ 0.0030058600000000, -0.0001515900000000, 0.0053774700000000 ] - [ 0.0027530200000000, 0.0001155200000000, 0.0053432500000000 ] - [ 0.0034541200000000, -0.0004642700000000, 0.0056886000000000 ] - [ -0.0013664300000000, 0.0027008900000000, 0.0055991600000000 ] - [ -0.0012666500000000, 0.0027379500000000, 0.0056027200000000 ] - [ -0.0012355400000000, 0.0027206100000000, 0.0055365600000000 ] - [ -0.0011958000000000, 0.0027191000000000, 0.0056183400000000 ] - [ 0.0016120300000000, 0.0024504800000000, 0.0054833200000000 ] - [ 0.0017691200000000, 0.0024320000000000, 0.0055228300000000 ] - [ 0.0017165600000000, 0.0023907800000000, 0.0054737100000000 ] - [ 0.0017798700000000, 0.0024884700000000, 0.0055115000000000 ] - [ 0.0012211500000000, 0.0008508400000000, -0.0043323900000000 ] - [ 0.0018918400000000, 0.0025655000000000, -0.0028311700000000 ] - [ 0.0005577500000000, 0.0016479600000000, -0.0022243100000000 ] - [ 0.0011688100000000, 0.0020816300000000, -0.0033899100000000 ] - [ -0.0305477600000000, 0.0274757200000000, 0.0089664800000000 ] - [ -0.0008600800000000, 0.0025056600000000, -0.0036567200000000 ] - [ -0.0003445000000000, 0.0003959300000000, -0.0035559400000000 ] - [ -0.0008995900000000, 0.0021088400000000, -0.0034903000000000 ] - [ 0.0018700000000000, -0.0004006900000000, -0.0036085200000000 ] - [ 0.0023688700000000, -0.0000632200000000, -0.0035743900000000 ] - [ 0.0023135100000000, -0.0000706500000000, -0.0032468900000000 ] - [ 0.0020286800000000, 0.0001458000000000, -0.0032302300000000 ] - [ -0.0038814300000000, 0.0010706400000000, -0.0023542400000000 ] - [ -0.0016882100000000, -0.0001373500000000, -0.0035465700000000 ] - [ -0.0018067100000000, -0.0005174200000000, -0.0034434200000000 ] - [ -0.0023123400000000, 0.0001332900000000, -0.0034830000000000 ] - [ 0.0010923100000000, -0.0019435100000000, -0.0033748300000000 ] - [ 0.0011099000000000, -0.0019782200000000, -0.0033548900000000 ] - [ 0.0010306600000000, -0.0019220400000000, -0.0034137800000000 ] - [ 0.0011037100000000, -0.0018717200000000, -0.0032830900000000 ] - [ -0.0009992700000000, -0.0018636200000000, -0.0035749400000000 ] - [ -0.0012222100000000, -0.0019527700000000, -0.0031049300000000 ] - [ -0.0011536200000000, -0.0019302200000000, -0.0034693500000000 ] - [ -0.0010721400000000, -0.0019023800000000, -0.0035019800000000 ] - [ 0.0043889000000000, 0.0003538700000000, -0.0019815200000000 ] - [ -0.0452886900000000, -0.0103149600000000, -0.0114969300000000 ] - [ 0.0032154400000000, 0.0009695800000000, -0.0020171300000000 ] - [ 0.0037610100000000, -0.0005166300000000, -0.0020414300000000 ] - [ 0.0010050800000000, 0.0029802700000000, -0.0021337000000000 ] - [ 0.0014033000000000, 0.0029375900000000, -0.0022786400000000 ] - [ 0.0019684600000000, 0.0035489000000000, -0.0030581000000000 ] - [ 0.0019386100000000, 0.0037576100000000, 0.0005456200000000 ] - [ -0.0034025900000000, -0.0023057400000000, 0.0091444300000000 ] - [ 0.0023351200000000, -0.0025015900000000, -0.0020987000000000 ] - [ 0.0021341300000000, -0.0029802400000000, -0.0020210600000000 ] - [ 0.0022488200000000, -0.0024704600000000, -0.0021230300000000 ] - [ -0.0021810300000000, 0.0025659100000000, -0.0018926000000000 ] - [ -0.0021620200000000, 0.0026480800000000, -0.0020221500000000 ] - [ -0.0021604700000000, 0.0026129700000000, -0.0022637600000000 ] - [ -0.0021586200000000, 0.0028800900000000, -0.0015846900000000 ] - [ -0.0014956900000000, -0.0023917600000000, -0.0024823000000000 ] - [ -0.0010771400000000, -0.0031588600000000, -0.0020710200000000 ] - [ -0.0015690100000000, -0.0035579600000000, -0.0021944200000000 ] - [ -0.0011943900000000, -0.0031099600000000, -0.0018275500000000 ] - [ -0.0034206400000000, -0.0005125900000000, -0.0019375900000000 ] - [ -0.0035054300000000, -0.0004914500000000, -0.0020598200000000 ] - [ -0.0033604900000000, -0.0004360100000000, -0.0020259200000000 ] - [ -0.0034063600000000, -0.0005063200000000, -0.0020332600000000 ]- atom: 1 displacement: [ -0.0049999999047576, 0.0086602540928326, 0.0000000000000000 ] forces: - [ 0.0513060200000000, -0.0971379800000000, -0.0166877000000000 ] - [ -0.0000473900000000, 0.0015966000000000, -0.0008337100000000 ] - [ -0.0008465900000000, 0.0018000500000000, -0.0006621200000000 ] - [ -0.0000057700000000, 0.0029624200000000, -0.0006082300000000 ] - [ 0.0000629100000000, 0.0017419300000000, -0.0065239300000000 ] - [ -0.0010469800000000, -0.0009943100000000, -0.0009649000000000 ] - [ -0.0022920000000000, 0.0026537800000000, -0.0005461100000000 ] - [ -0.0008208100000000, 0.0009191700000000, -0.0009982000000000 ] - [ 0.0007211400000000, 0.0007750100000000, -0.0006303100000000 ] - [ 0.0013981200000000, 0.0018168800000000, -0.0003141300000000 ] - [ 0.0021990800000000, -0.0013550000000000, -0.0043365500000000 ] - [ 0.0012334700000000, 0.0002233400000000, -0.0005659500000000 ] - [ -0.0007438800000000, -0.0004340900000000, 0.0004789400000000 ] - [ -0.0011731200000000, -0.0000937500000000, -0.0014986000000000 ] - [ -0.0012341900000000, -0.0004932700000000, -0.0008988700000000 ] - [ -0.0011261200000000, -0.0002770500000000, -0.0004742100000000 ] - [ 0.0007587500000000, -0.0008696500000000, -0.0003938800000000 ] - [ 0.0010566000000000, -0.0010806600000000, -0.0005171700000000 ] - [ 0.0008142400000000, -0.0007683100000000, -0.0006484300000000 ] - [ 0.0006780500000000, -0.0010590900000000, -0.0009119000000000 ] - [ -0.0002262100000000, -0.0012749200000000, -0.0007244000000000 ] - [ -0.0002450600000000, -0.0012261300000000, -0.0006665300000000 ] - [ -0.0002110300000000, -0.0013675000000000, -0.0004372000000000 ] - [ -0.0004013000000000, -0.0011007000000000, -0.0007318900000000 ] - [ 0.0005060700000000, -0.0005397200000000, 0.0078633100000000 ] - [ 0.0003972300000000, 0.0002141100000000, 0.0006167600000000 ] - [ 0.0005713300000000, 0.0004885900000000, 0.0003561600000000 ] - [ 0.0019060200000000, 0.0002653700000000, 0.0001463000000000 ] - [ 0.0069564900000000, -0.0023465200000000, -0.0007692300000000 ] - [ -0.0036453600000000, 0.0032272600000000, 0.0003899900000000 ] - [ -0.0005132000000000, 0.0002823000000000, 0.0008190300000000 ] - [ 0.0049050400000000, 0.0099039300000000, -0.0012832000000000 ] - [ 0.0008333000000000, -0.0005418000000000, 0.0001442600000000 ] - [ 0.0006819400000000, -0.0005700600000000, 0.0008250700000000 ] - [ 0.0007489400000000, -0.0007603300000000, 0.0012996900000000 ] - [ 0.0006645100000000, -0.0004570400000000, 0.0008214400000000 ] - [ -0.0005861800000000, 0.0011487600000000, 0.0000414300000000 ] - [ -0.0001405000000000, 0.0011457800000000, -0.0000625700000000 ] - [ 0.0003274000000000, -0.0003032100000000, 0.0113208600000000 ] - [ -0.0011916600000000, 0.0005276100000000, 0.0003762100000000 ] - [ -0.0001821600000000, -0.0008430400000000, 0.0005264800000000 ] - [ -0.0002008700000000, -0.0007306600000000, 0.0009001400000000 ] - [ -0.0000910800000000, -0.0008418500000000, 0.0008183700000000 ] - [ -0.0002303900000000, -0.0007966800000000, 0.0007513300000000 ] - [ -0.0007667700000000, -0.0003563600000000, 0.0007397700000000 ] - [ -0.0009667700000000, -0.0001653200000000, 0.0006954400000000 ] - [ -0.0007819600000000, -0.0000898700000000, 0.0008032600000000 ] - [ -0.0007815600000000, -0.0002499600000000, 0.0007548200000000 ] - [ 0.0040027200000000, 0.0416659700000000, -0.0004909200000000 ] - [ -0.0013556700000000, -0.0024860400000000, 0.0054560200000000 ] - [ -0.0014905200000000, -0.0021687100000000, 0.0053910700000000 ] - [ -0.0025020100000000, -0.0041823600000000, 0.0059958600000000 ] - [ 0.0004664000000000, -0.0020200100000000, 0.0066331300000000 ] - [ 0.0013480900000000, -0.0030681000000000, 0.0059724800000000 ] - [ 0.0014058100000000, -0.0025788400000000, 0.0056809800000000 ] - [ 0.0004738600000000, -0.0060458800000000, 0.0032528600000000 ] - [ -0.0028597800000000, 0.0002117700000000, 0.0061224500000000 ] - [ -0.0031336600000000, 0.0003808200000000, 0.0054677300000000 ] - [ -0.0022424400000000, -0.0001906000000000, 0.0043418200000000 ] - [ -0.0030743700000000, 0.0001270100000000, 0.0053349100000000 ] - [ 0.0030617200000000, -0.0003575100000000, 0.0054764700000000 ] - [ 0.0028186100000000, -0.0003366000000000, 0.0054945400000000 ] - [ 0.0027981400000000, 0.0001002500000000, 0.0051629500000000 ] - [ 0.0031830600000000, -0.0003578800000000, 0.0055555000000000 ] - [ -0.0013946200000000, 0.0027430800000000, 0.0056242200000000 ] - [ -0.0012337200000000, 0.0028397300000000, 0.0054384100000000 ] - [ -0.0012641900000000, 0.0026689400000000, 0.0054865400000000 ] - [ -0.0013035000000000, 0.0025417800000000, 0.0052493400000000 ] - [ 0.0016751000000000, 0.0025141600000000, 0.0054324600000000 ] - [ 0.0017178200000000, 0.0024171900000000, 0.0054069300000000 ] - [ 0.0016697300000000, 0.0024082600000000, 0.0053572600000000 ] - [ 0.0016940800000000, 0.0024174600000000, 0.0054068700000000 ] - [ 0.0015439200000000, 0.0015511600000000, -0.0035355700000000 ] - [ -0.0007798900000000, 0.0014388200000000, -0.0053577500000000 ] - [ 0.0004178800000000, 0.0015678200000000, -0.0015084800000000 ] - [ 0.0013678300000000, 0.0020558800000000, -0.0033107900000000 ] - [ -0.0415547400000000, 0.0456964300000000, 0.0130484000000000 ] - [ -0.0008479500000000, 0.0022884600000000, -0.0035210900000000 ] - [ -0.0008154700000000, 0.0010351400000000, -0.0034675600000000 ] - [ -0.0020448300000000, 0.0011310800000000, -0.0028485100000000 ] - [ 0.0025200100000000, 0.0002314700000000, -0.0034008300000000 ] - [ 0.0022890300000000, 0.0000154300000000, -0.0035712700000000 ] - [ 0.0023283500000000, -0.0001279100000000, -0.0033159000000000 ] - [ 0.0020127900000000, 0.0000955300000000, -0.0032242600000000 ] - [ -0.0037490900000000, 0.0011385000000000, -0.0035098900000000 ] - [ -0.0019402600000000, 0.0002085700000000, -0.0033217800000000 ] - [ -0.0017470000000000, -0.0004686800000000, -0.0034074200000000 ] - [ -0.0022812400000000, -0.0000682100000000, -0.0031375200000000 ] - [ 0.0010799700000000, -0.0018603100000000, -0.0033867100000000 ] - [ 0.0010555800000000, -0.0019555100000000, -0.0034685500000000 ] - [ 0.0010273900000000, -0.0018377400000000, -0.0035399100000000 ] - [ 0.0010895700000000, -0.0019338000000000, -0.0033679500000000 ] - [ -0.0009529200000000, -0.0017876200000000, -0.0037003300000000 ] - [ -0.0012132200000000, -0.0019548000000000, -0.0033449600000000 ] - [ -0.0010874400000000, -0.0019254500000000, -0.0033047600000000 ] - [ -0.0011327600000000, -0.0019229600000000, -0.0035494600000000 ] - [ 0.0028199600000000, 0.0004232400000000, -0.0017661500000000 ] - [ -0.0149760800000000, -0.0000140300000000, -0.0033666000000000 ] - [ 0.0037539600000000, 0.0004351800000000, -0.0020504800000000 ] - [ 0.0039426600000000, -0.0007414200000000, -0.0019542400000000 ] - [ 0.0011732200000000, 0.0032653000000000, -0.0018925400000000 ] - [ 0.0010525700000000, 0.0025982500000000, -0.0021633900000000 ] - [ 0.0027175900000000, 0.0041197200000000, -0.0038682400000000 ] - [ 0.0014566900000000, 0.0033830600000000, -0.0004932400000000 ] - [ -0.0004273200000000, 0.0044907200000000, 0.0025324100000000 ] - [ 0.0022335100000000, -0.0026299600000000, -0.0020334500000000 ] - [ 0.0023033800000000, -0.0031058800000000, -0.0018466300000000 ] - [ 0.0021044300000000, -0.0033164300000000, -0.0020215300000000 ] - [ -0.0021262800000000, 0.0027483000000000, -0.0020500200000000 ] - [ -0.0021552200000000, 0.0026645800000000, -0.0020867200000000 ] - [ -0.0021750800000000, 0.0025415100000000, -0.0024984600000000 ] - [ -0.0021382400000000, 0.0026878500000000, -0.0018081500000000 ] - [ -0.0017601000000000, -0.0023221400000000, -0.0025438200000000 ] - [ -0.0011978000000000, -0.0032070700000000, -0.0020902200000000 ] - [ -0.0011090000000000, -0.0031494500000000, -0.0022741800000000 ] - [ -0.0012726300000000, -0.0033602200000000, -0.0023069800000000 ] - [ -0.0034451400000000, -0.0004407900000000, -0.0020570000000000 ] - [ -0.0033944300000000, -0.0005163900000000, -0.0020926300000000 ] - [ -0.0033438300000000, -0.0004365800000000, -0.0021205600000000 ] - [ -0.0033106600000000, -0.0005405600000000, -0.0021433800000000 ]- atom: 1 displacement: [ 0.0049999999047576, -0.0086602540928326, 0.0000000000000000 ] forces: - [ -0.0487361500000000, 0.0984323400000000, 0.0137353300000000 ] - [ 0.0005631800000000, 0.0008371000000000, -0.0005972400000000 ] - [ 0.0013689500000000, 0.0006267700000000, -0.0007697600000000 ] - [ 0.0005349400000000, -0.0005252000000000, -0.0008205000000000 ] - [ -0.0019058200000000, -0.0001193000000000, 0.0050750100000000 ] - [ -0.0008089800000000, 0.0026244000000000, -0.0004714600000000 ] - [ 0.0004312900000000, -0.0010257700000000, -0.0008938700000000 ] - [ -0.0010304600000000, 0.0007051800000000, -0.0004405200000000 ] - [ 0.0016150800000000, -0.0000168300000000, -0.0008113200000000 ] - [ 0.0009363800000000, -0.0010601800000000, -0.0011282100000000 ] - [ 0.0001382800000000, 0.0021084400000000, 0.0028797800000000 ] - [ 0.0011033100000000, 0.0005412900000000, -0.0008746100000000 ] - [ -0.0015955200000000, -0.0003287700000000, -0.0019205900000000 ] - [ -0.0011647900000000, -0.0006683000000000, 0.0000591100000000 ] - [ -0.0011035100000000, -0.0002673400000000, -0.0005424400000000 ] - [ -0.0012125400000000, -0.0004838500000000, -0.0009643500000000 ] - [ 0.0010954700000000, -0.0007572600000000, -0.0010421100000000 ] - [ 0.0007956100000000, -0.0005437200000000, -0.0009201900000000 ] - [ 0.0010374400000000, -0.0008592500000000, -0.0007854700000000 ] - [ 0.0011730000000000, -0.0005686200000000, -0.0005240700000000 ] - [ -0.0002963700000000, -0.0011590100000000, -0.0007046000000000 ] - [ -0.0002805800000000, -0.0012080700000000, -0.0007630900000000 ] - [ -0.0003117600000000, -0.0010666100000000, -0.0009919100000000 ] - [ -0.0001233300000000, -0.0013338900000000, -0.0006975000000000 ] - [ 0.0010742700000000, 0.0010414500000000, -0.0065778300000000 ] - [ 0.0011899100000000, 0.0002697000000000, 0.0006866000000000 ] - [ 0.0010075100000000, -0.0000044600000000, 0.0009514200000000 ] - [ -0.0003176700000000, 0.0002156900000000, 0.0011520700000000 ] - [ -0.0066074100000000, 0.0039590400000000, 0.0020689700000000 ] - [ 0.0040478300000000, -0.0016083300000000, 0.0009235600000000 ] - [ 0.0008853900000000, 0.0013313000000000, 0.0004784700000000 ] - [ -0.0045453100000000, -0.0082383100000000, 0.0025884500000000 ] - [ 0.0003829700000000, -0.0005897800000000, 0.0011548700000000 ] - [ 0.0005348100000000, -0.0005633400000000, 0.0004775100000000 ] - [ 0.0004661600000000, -0.0003708500000000, 0.0000004100000000 ] - [ 0.0005503800000000, -0.0006757900000000, 0.0004790100000000 ] - [ -0.0006267900000000, -0.0000128800000000, 0.0012614500000000 ] - [ -0.0010775400000000, -0.0000178800000000, 0.0013632400000000 ] - [ -0.0015505700000000, 0.0014455000000000, -0.0099789700000000 ] - [ -0.0000243000000000, 0.0006062100000000, 0.0009215000000000 ] - [ -0.0001892800000000, -0.0007696700000000, 0.0007749900000000 ] - [ -0.0001710700000000, -0.0008802700000000, 0.0004008800000000 ] - [ -0.0002814700000000, -0.0007703500000000, 0.0004830900000000 ] - [ -0.0001418900000000, -0.0008151200000000, 0.0005497100000000 ] - [ -0.0008167600000000, -0.0001298400000000, 0.0005601300000000 ] - [ -0.0006178300000000, -0.0003196600000000, 0.0006063700000000 ] - [ -0.0008027600000000, -0.0003943100000000, 0.0004977700000000 ] - [ -0.0008019000000000, -0.0002363500000000, 0.0005473600000000 ] - [ -0.0079599600000000, -0.0474853800000000, 0.0115336700000000 ] - [ -0.0020271100000000, -0.0024035400000000, 0.0054613100000000 ] - [ -0.0019050100000000, -0.0027160000000000, 0.0055287400000000 ] - [ -0.0008852000000000, -0.0007124700000000, 0.0049246200000000 ] - [ 0.0020589000000000, -0.0033425200000000, 0.0042733400000000 ] - [ 0.0011674200000000, -0.0023031600000000, 0.0049505600000000 ] - [ 0.0011126200000000, -0.0027828400000000, 0.0052409800000000 ] - [ 0.0020486000000000, 0.0006711900000000, 0.0076576900000000 ] - [ -0.0030440900000000, 0.0002834300000000, 0.0047947200000000 ] - [ -0.0027716600000000, 0.0001155400000000, 0.0054457600000000 ] - [ -0.0036613800000000, 0.0006858800000000, 0.0065763000000000 ] - [ -0.0028290600000000, 0.0003685500000000, 0.0055795200000000 ] - [ 0.0028379000000000, -0.0001423400000000, 0.0054389400000000 ] - [ 0.0030829000000000, -0.0001598500000000, 0.0054194600000000 ] - [ 0.0031050300000000, -0.0005967900000000, 0.0057483400000000 ] - [ 0.0027184800000000, -0.0001406500000000, 0.0053591600000000 ] - [ -0.0011217000000000, 0.0026164900000000, 0.0052921900000000 ] - [ -0.0012815700000000, 0.0025205800000000, 0.0054786900000000 ] - [ -0.0012506800000000, 0.0026914300000000, 0.0054291000000000 ] - [ -0.0012124300000000, 0.0028176100000000, 0.0056661000000000 ] - [ 0.0017117300000000, 0.0023706000000000, 0.0054872600000000 ] - [ 0.0016699500000000, 0.0024672700000000, 0.0055117800000000 ] - [ 0.0017183900000000, 0.0024763700000000, 0.0055622100000000 ] - [ 0.0016937700000000, 0.0024678500000000, 0.0055122100000000 ] - [ 0.0006445700000000, 0.0022692000000000, -0.0031853900000000 ] - [ 0.0029812800000000, 0.0023832000000000, -0.0013510600000000 ] - [ 0.0017734600000000, 0.0022508100000000, -0.0052028100000000 ] - [ 0.0008258900000000, 0.0017610100000000, -0.0034137200000000 ] - [ 0.0378130300000000, -0.0399887200000000, -0.0186843400000000 ] - [ -0.0013503200000000, 0.0015130000000000, -0.0032099800000000 ] - [ -0.0013844200000000, 0.0027668300000000, -0.0032635000000000 ] - [ -0.0001565000000000, 0.0026646400000000, -0.0038813700000000 ] - [ 0.0018719100000000, -0.0002286300000000, -0.0033293200000000 ] - [ 0.0021043500000000, -0.0000107700000000, -0.0031558400000000 ] - [ 0.0020660400000000, 0.0001306800000000, -0.0034126300000000 ] - [ 0.0023801000000000, -0.0000914600000000, -0.0035036300000000 ] - [ -0.0006493600000000, -0.0011412800000000, -0.0032225100000000 ] - [ -0.0024524000000000, -0.0002138400000000, -0.0034087700000000 ] - [ -0.0026447800000000, 0.0004631700000000, -0.0033246200000000 ] - [ -0.0021146400000000, 0.0000644900000000, -0.0035925100000000 ] - [ 0.0011159400000000, -0.0019414700000000, -0.0033457000000000 ] - [ 0.0011390400000000, -0.0018482600000000, -0.0032622200000000 ] - [ 0.0011680400000000, -0.0019644200000000, -0.0031917400000000 ] - [ 0.0011068800000000, -0.0018684200000000, -0.0033627600000000 ] - [ -0.0012426400000000, -0.0020329200000000, -0.0030197800000000 ] - [ -0.0009819100000000, -0.0018657600000000, -0.0033748400000000 ] - [ -0.0011093200000000, -0.0018931000000000, -0.0034136200000000 ] - [ -0.0010617100000000, -0.0018968500000000, -0.0031703600000000 ] - [ 0.0039813300000000, 0.0006321300000000, -0.0022921400000000 ] - [ 0.0219307400000000, 0.0012037600000000, -0.0006246700000000 ] - [ 0.0030431500000000, 0.0006090700000000, -0.0020119500000000 ] - [ 0.0028533100000000, 0.0018014900000000, -0.0021044500000000 ] - [ 0.0013247200000000, 0.0031655800000000, -0.0021544400000000 ] - [ 0.0014456300000000, 0.0038300700000000, -0.0018851600000000 ] - [ -0.0002195400000000, 0.0023081600000000, -0.0001825300000000 ] - [ 0.0010395800000000, 0.0030478600000000, -0.0035568500000000 ] - [ 0.0046978000000000, -0.0098416300000000, -0.0063482400000000 ] - [ 0.0020751700000000, -0.0027281800000000, -0.0020273300000000 ] - [ 0.0020060900000000, -0.0022472900000000, -0.0022144900000000 ] - [ 0.0022032800000000, -0.0020406400000000, -0.0020366300000000 ] - [ -0.0021801800000000, 0.0026084500000000, -0.0020109100000000 ] - [ -0.0021520500000000, 0.0026926600000000, -0.0019740300000000 ] - [ -0.0021330500000000, 0.0028158600000000, -0.0015627300000000 ] - [ -0.0021699600000000, 0.0026694600000000, -0.0022527700000000 ] - [ -0.0007405600000000, -0.0041023400000000, -0.0015082900000000 ] - [ -0.0013015900000000, -0.0032205600000000, -0.0019587700000000 ] - [ -0.0013892800000000, -0.0032782100000000, -0.0017730500000000 ] - [ -0.0012263200000000, -0.0030666100000000, -0.0017392400000000 ] - [ -0.0033515400000000, -0.0006082800000000, -0.0020032800000000 ] - [ -0.0034036100000000, -0.0005339900000000, -0.0019677800000000 ] - [ -0.0034538500000000, -0.0006112600000000, -0.0019396700000000 ] - [ -0.0034875000000000, -0.0005091800000000, -0.0019167300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0065449600000000, -0.0128702200000000, -0.0787731600000000 ] - [ 0.0004918700000000, 0.0012110400000000, -0.0015170000000000 ] - [ 0.0002437900000000, 0.0012708200000000, -0.0014484500000000 ] - [ 0.0002530900000000, 0.0013328100000000, -0.0012268300000000 ] - [ 0.0027080400000000, 0.0015847500000000, 0.0024781200000000 ] - [ -0.0010165700000000, 0.0007284100000000, -0.0006641900000000 ] - [ -0.0013329600000000, 0.0012910400000000, -0.0005762000000000 ] - [ -0.0010797300000000, 0.0009811200000000, -0.0007879700000000 ] - [ 0.0006407100000000, 0.0003984300000000, -0.0006658200000000 ] - [ 0.0009006300000000, 0.0007338200000000, -0.0005788000000000 ] - [ 0.0066050700000000, -0.0094416800000000, 0.0024529400000000 ] - [ 0.0005481800000000, 0.0004151900000000, -0.0007889900000000 ] - [ -0.0016623700000000, -0.0004706900000000, -0.0004365200000000 ] - [ -0.0011924200000000, -0.0001384400000000, -0.0003713700000000 ] - [ -0.0012129300000000, -0.0005862000000000, -0.0005874200000000 ] - [ -0.0012600500000000, -0.0004050000000000, -0.0004504700000000 ] - [ 0.0021250100000000, -0.0006880100000000, -0.0004330300000000 ] - [ 0.0007461300000000, -0.0003147000000000, -0.0005838700000000 ] - [ 0.0011707000000000, -0.0007418900000000, -0.0004467100000000 ] - [ 0.0001451900000000, -0.0020483800000000, -0.0003682600000000 ] - [ -0.0003215900000000, -0.0012384200000000, 0.0000265700000000 ] - [ -0.0003442800000000, -0.0013189900000000, -0.0003438500000000 ] - [ -0.0001710100000000, -0.0014847900000000, -0.0003536100000000 ] - [ -0.0004363000000000, -0.0012969400000000, -0.0003352200000000 ] - [ 0.0060962800000000, 0.0115455900000000, 0.0007588100000000 ] - [ 0.0006830500000000, 0.0000057400000000, -0.0000734300000000 ] - [ 0.0010674000000000, -0.0010521100000000, -0.0004857700000000 ] - [ 0.0001194700000000, -0.0004800800000000, 0.0000216300000000 ] - [ -0.0003175400000000, 0.0003632000000000, 0.0003231700000000 ] - [ 0.0015052800000000, -0.0033053800000000, -0.0005729100000000 ] - [ -0.0001438600000000, 0.0011595200000000, 0.0000015700000000 ] - [ 0.0032931700000000, 0.0042797500000000, -0.0014308000000000 ] - [ 0.0016546100000000, -0.0005264100000000, 0.0013299800000000 ] - [ 0.0002599800000000, -0.0008375100000000, 0.0010026100000000 ] - [ -0.0000182400000000, 0.0003351900000000, 0.0007373000000000 ] - [ 0.0005840000000000, -0.0006499300000000, 0.0008066600000000 ] - [ -0.0008269600000000, 0.0000464500000000, 0.0009007800000000 ] - [ -0.0005624800000000, 0.0004738800000000, 0.0007219000000000 ] - [ -0.0023138200000000, 0.0024630800000000, 0.0029517700000000 ] - [ -0.0004244800000000, 0.0004603900000000, 0.0009601100000000 ] - [ -0.0002102000000000, -0.0008272100000000, 0.0019416900000000 ] - [ -0.0000117600000000, -0.0007956600000000, 0.0012003400000000 ] - [ -0.0000717700000000, -0.0009417700000000, 0.0011517100000000 ] - [ -0.0000845200000000, -0.0007431200000000, 0.0010625200000000 ] - [ -0.0009461100000000, -0.0001280900000000, 0.0032469200000000 ] - [ -0.0007075200000000, -0.0003197500000000, 0.0010880400000000 ] - [ -0.0007720200000000, -0.0003267100000000, 0.0011349500000000 ] - [ -0.0007584100000000, -0.0003024100000000, 0.0010484800000000 ] - [ -0.0035610100000000, -0.0083830100000000, 0.0113819200000000 ] - [ -0.0021020100000000, -0.0021742500000000, 0.0063142600000000 ] - [ -0.0011914000000000, -0.0022622300000000, 0.0059855300000000 ] - [ -0.0017847000000000, -0.0026454400000000, 0.0060328500000000 ] - [ 0.0010895800000000, -0.0023423200000000, 0.0055223200000000 ] - [ 0.0009356000000000, -0.0023691300000000, 0.0049045000000000 ] - [ 0.0012867200000000, -0.0027658000000000, 0.0051212800000000 ] - [ 0.0015795400000000, -0.0032562000000000, 0.0050017200000000 ] - [ -0.0047895300000000, 0.0021380300000000, 0.0054734400000000 ] - [ -0.0029432200000000, 0.0001246900000000, 0.0057805900000000 ] - [ -0.0032692200000000, -0.0001076700000000, 0.0063535800000000 ] - [ -0.0031326200000000, 0.0004144000000000, 0.0056359800000000 ] - [ 0.0029798900000000, -0.0001220800000000, 0.0051830900000000 ] - [ 0.0029256300000000, -0.0002073600000000, 0.0051750100000000 ] - [ 0.0034099900000000, -0.0005455100000000, 0.0049839000000000 ] - [ 0.0028436800000000, -0.0002126200000000, 0.0051692800000000 ] - [ -0.0011606000000000, 0.0026436900000000, 0.0049042400000000 ] - [ -0.0014544000000000, 0.0025988500000000, 0.0051647100000000 ] - [ -0.0011852600000000, 0.0030151900000000, 0.0053656700000000 ] - [ -0.0012092400000000, 0.0026415000000000, 0.0053918800000000 ] - [ 0.0016781700000000, 0.0024922800000000, 0.0049454700000000 ] - [ 0.0016380300000000, 0.0024511400000000, 0.0051627300000000 ] - [ 0.0016926400000000, 0.0025111800000000, 0.0051777900000000 ] - [ 0.0017168600000000, 0.0024794200000000, 0.0052096800000000 ] - [ 0.0013041000000000, 0.0028133400000000, -0.0025881100000000 ] - [ 0.0014729100000000, 0.0008827200000000, -0.0024878500000000 ] - [ 0.0012774400000000, 0.0036437700000000, -0.0016993700000000 ] - [ 0.0013491400000000, 0.0020845900000000, -0.0026400200000000 ] - [ -0.0163743600000000, 0.0143055000000000, 0.0079528200000000 ] - [ -0.0013711700000000, 0.0012822900000000, -0.0029804800000000 ] - [ -0.0013217900000000, 0.0021092900000000, -0.0029826600000000 ] - [ -0.0011790400000000, 0.0018671200000000, -0.0030329200000000 ] - [ 0.0013799200000000, -0.0009015800000000, -0.0043769100000000 ] - [ 0.0022066900000000, -0.0000368500000000, -0.0034755900000000 ] - [ 0.0018422300000000, 0.0002581200000000, -0.0037739500000000 ] - [ 0.0023758900000000, 0.0001210500000000, -0.0033827100000000 ] - [ -0.0022725900000000, -0.0000101000000000, -0.0060723800000000 ] - [ -0.0021857900000000, 0.0000417000000000, -0.0034858700000000 ] - [ -0.0020959600000000, -0.0000211400000000, -0.0035213700000000 ] - [ -0.0020747500000000, -0.0000169700000000, -0.0034408300000000 ] - [ 0.0011241600000000, -0.0020405400000000, -0.0039121600000000 ] - [ 0.0010874200000000, -0.0018484400000000, -0.0036543300000000 ] - [ 0.0007914900000000, -0.0017877500000000, -0.0038843000000000 ] - [ 0.0010981800000000, -0.0017462200000000, -0.0037901300000000 ] - [ -0.0010451300000000, -0.0018405400000000, -0.0036872800000000 ] - [ -0.0013205600000000, -0.0019461900000000, -0.0041330600000000 ] - [ -0.0010735500000000, -0.0018196100000000, -0.0036193500000000 ] - [ -0.0010895900000000, -0.0018233100000000, -0.0036759700000000 ] - [ 0.0034070800000000, 0.0005305300000000, -0.0017346200000000 ] - [ 0.0140356700000000, 0.0054706800000000, 0.0043679700000000 ] - [ 0.0035260800000000, 0.0004213500000000, -0.0018977700000000 ] - [ 0.0034937500000000, -0.0001883200000000, -0.0018255900000000 ] - [ 0.0013023200000000, 0.0032490500000000, -0.0020147200000000 ] - [ 0.0011411900000000, 0.0030590600000000, -0.0021689600000000 ] - [ 0.0014005400000000, 0.0031563400000000, -0.0018098400000000 ] - [ 0.0008910500000000, 0.0031511700000000, -0.0019422700000000 ] - [ -0.0085708400000000, -0.0041535700000000, 0.0470528700000000 ] - [ 0.0022408400000000, -0.0030584000000000, -0.0015766200000000 ] - [ 0.0021912900000000, -0.0028195700000000, -0.0016459700000000 ] - [ 0.0022274100000000, -0.0028259900000000, -0.0016577500000000 ] - [ -0.0020471900000000, 0.0029071800000000, -0.0026779900000000 ] - [ -0.0020990500000000, 0.0026354800000000, -0.0022952000000000 ] - [ -0.0020732800000000, 0.0026683500000000, -0.0023445500000000 ] - [ -0.0020675100000000, 0.0025562700000000, -0.0023627500000000 ] - [ -0.0020030600000000, -0.0014916800000000, -0.0035314100000000 ] - [ -0.0011339100000000, -0.0031641800000000, -0.0021097000000000 ] - [ -0.0011810300000000, -0.0033364700000000, -0.0018718300000000 ] - [ -0.0015049700000000, -0.0033020300000000, -0.0019952100000000 ] - [ -0.0031706900000000, -0.0007163600000000, -0.0024809100000000 ] - [ -0.0035476200000000, -0.0005306900000000, -0.0026841600000000 ] - [ -0.0031411800000000, -0.0002234900000000, -0.0025503800000000 ] - [ -0.0034020000000000, -0.0004814400000000, -0.0022871800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0064206700000000, 0.0147736600000000, 0.0804874700000000 ] - [ 0.0000307400000000, 0.0012206100000000, 0.0000876600000000 ] - [ 0.0002793700000000, 0.0011620800000000, 0.0000218300000000 ] - [ 0.0002706800000000, 0.0011002400000000, -0.0002040200000000 ] - [ -0.0045120000000000, 0.0000422600000000, -0.0039118700000000 ] - [ -0.0008373100000000, 0.0008947900000000, -0.0007739100000000 ] - [ -0.0005206800000000, 0.0003315900000000, -0.0008637100000000 ] - [ -0.0007733800000000, 0.0006426900000000, -0.0006527600000000 ] - [ 0.0016975400000000, 0.0003618200000000, -0.0007774600000000 ] - [ 0.0014353200000000, 0.0000252900000000, -0.0008671400000000 ] - [ -0.0042754100000000, 0.0102343700000000, -0.0039407700000000 ] - [ 0.0017892500000000, 0.0003460100000000, -0.0006527600000000 ] - [ -0.0006801400000000, -0.0002927000000000, -0.0010094400000000 ] - [ -0.0011432400000000, -0.0006186300000000, -0.0010738000000000 ] - [ -0.0011207500000000, -0.0001771300000000, -0.0008553200000000 ] - [ -0.0010765400000000, -0.0003557600000000, -0.0009935000000000 ] - [ -0.0002725000000000, -0.0009358400000000, -0.0010032100000000 ] - [ 0.0011053100000000, -0.0013041900000000, -0.0008544200000000 ] - [ 0.0006819800000000, -0.0008816600000000, -0.0009888200000000 ] - [ 0.0017053000000000, 0.0004225200000000, -0.0010699100000000 ] - [ -0.0001999500000000, -0.0011939300000000, -0.0014575500000000 ] - [ -0.0001773100000000, -0.0011150100000000, -0.0010871200000000 ] - [ -0.0003510900000000, -0.0009485100000000, -0.0010793400000000 ] - [ -0.0000849600000000, -0.0011364700000000, -0.0010959300000000 ] - [ -0.0045449200000000, -0.0111218800000000, 0.0004992100000000 ] - [ 0.0008990700000000, 0.0004802700000000, 0.0013735200000000 ] - [ 0.0005131100000000, 0.0015432500000000, 0.0017868000000000 ] - [ 0.0014677300000000, 0.0009668500000000, 0.0012780300000000 ] - [ 0.0007064800000000, 0.0012416100000000, 0.0009698800000000 ] - [ -0.0011435200000000, 0.0049297700000000, 0.0018753800000000 ] - [ 0.0005095600000000, 0.0004516800000000, 0.0012962000000000 ] - [ -0.0029287200000000, -0.0026799700000000, 0.0027358200000000 ] - [ -0.0004325000000000, -0.0006019700000000, -0.0000368000000000 ] - [ 0.0009547100000000, -0.0002951200000000, 0.0002941700000000 ] - [ 0.0012362900000000, -0.0014652800000000, 0.0005581800000000 ] - [ 0.0006326100000000, -0.0004799100000000, 0.0004907400000000 ] - [ -0.0003870100000000, 0.0010834700000000, 0.0003956100000000 ] - [ -0.0006547800000000, 0.0006551100000000, 0.0005734800000000 ] - [ 0.0010802100000000, -0.0013002900000000, -0.0016444300000000 ] - [ -0.0007929500000000, 0.0006692800000000, 0.0003352400000000 ] - [ -0.0001592500000000, -0.0007845500000000, -0.0006365700000000 ] - [ -0.0003568300000000, -0.0008146300000000, 0.0000962500000000 ] - [ -0.0002978700000000, -0.0006697100000000, 0.0001457800000000 ] - [ -0.0002848800000000, -0.0008691200000000, 0.0002346900000000 ] - [ -0.0006410200000000, -0.0003569000000000, -0.0019212900000000 ] - [ -0.0008752100000000, -0.0001671700000000, 0.0002085800000000 ] - [ -0.0008117400000000, -0.0001622100000000, 0.0001617900000000 ] - [ -0.0008253600000000, -0.0001856600000000, 0.0002487600000000 ] - [ 0.0002588900000000, 0.0037726600000000, -0.0005221100000000 ] - [ -0.0012812000000000, -0.0027176000000000, 0.0046033900000000 ] - [ -0.0021905900000000, -0.0026339600000000, 0.0049333800000000 ] - [ -0.0016016300000000, -0.0022421200000000, 0.0048858900000000 ] - [ 0.0014311100000000, -0.0030192400000000, 0.0053974100000000 ] - [ 0.0015813400000000, -0.0029998200000000, 0.0060192600000000 ] - [ 0.0012346500000000, -0.0025958900000000, 0.0057988300000000 ] - [ 0.0009433600000000, -0.0021029300000000, 0.0059226700000000 ] - [ -0.0011087900000000, -0.0016569500000000, 0.0054454900000000 ] - [ -0.0029716500000000, 0.0003656600000000, 0.0051335200000000 ] - [ -0.0026328300000000, 0.0005995400000000, 0.0045655900000000 ] - [ -0.0027704900000000, 0.0000778100000000, 0.0052787400000000 ] - [ 0.0029248600000000, -0.0003734300000000, 0.0057329400000000 ] - [ 0.0029781700000000, -0.0002883900000000, 0.0057404500000000 ] - [ 0.0024988000000000, 0.0000451300000000, 0.0059284400000000 ] - [ 0.0030590700000000, -0.0002844300000000, 0.0057463700000000 ] - [ -0.0013588100000000, 0.0027170800000000, 0.0060082800000000 ] - [ -0.0010677000000000, 0.0027648500000000, 0.0057513400000000 ] - [ -0.0013345100000000, 0.0023489500000000, 0.0055505900000000 ] - [ -0.0013120100000000, 0.0027217100000000, 0.0055252700000000 ] - [ 0.0017075000000000, 0.0023977000000000, 0.0059722300000000 ] - [ 0.0017507700000000, 0.0024404200000000, 0.0057560100000000 ] - [ 0.0016933300000000, 0.0023757300000000, 0.0057419600000000 ] - [ 0.0016707300000000, 0.0024113600000000, 0.0057097800000000 ] - [ 0.0008845400000000, 0.0010103300000000, -0.0041353300000000 ] - [ 0.0007178600000000, 0.0029440700000000, -0.0042366400000000 ] - [ 0.0009134600000000, 0.0001721300000000, -0.0050199300000000 ] - [ 0.0008461500000000, 0.0017417100000000, -0.0040826000000000 ] - [ 0.0140835800000000, -0.0103752900000000, -0.0148188100000000 ] - [ -0.0008325500000000, 0.0025205100000000, -0.0037535300000000 ] - [ -0.0008780700000000, 0.0016946900000000, -0.0037500500000000 ] - [ -0.0010229300000000, 0.0019313500000000, -0.0037002200000000 ] - [ 0.0030222400000000, 0.0009124300000000, -0.0023491300000000 ] - [ 0.0021912800000000, 0.0000433000000000, -0.0032551700000000 ] - [ 0.0025573600000000, -0.0002517200000000, -0.0029548600000000 ] - [ 0.0020229800000000, -0.0001131000000000, -0.0033462100000000 ] - [ -0.0021348400000000, -0.0000015400000000, -0.0006933200000000 ] - [ -0.0022125500000000, -0.0000477400000000, -0.0032446800000000 ] - [ -0.0022975200000000, 0.0000153500000000, -0.0032116100000000 ] - [ -0.0023217600000000, 0.0000108400000000, -0.0032906100000000 ] - [ 0.0010768400000000, -0.0017633000000000, -0.0028227100000000 ] - [ 0.0011131700000000, -0.0019582500000000, -0.0030774900000000 ] - [ 0.0014055300000000, -0.0020144100000000, -0.0028515900000000 ] - [ 0.0011027400000000, -0.0020580600000000, -0.0029446600000000 ] - [ -0.0011477200000000, -0.0019793600000000, -0.0030348200000000 ] - [ -0.0008762300000000, -0.0018777800000000, -0.0025956100000000 ] - [ -0.0011218800000000, -0.0020048700000000, -0.0031002000000000 ] - [ -0.0011057600000000, -0.0020004300000000, -0.0030447900000000 ] - [ 0.0033934000000000, 0.0005225600000000, -0.0023313100000000 ] - [ -0.0072104500000000, -0.0044210300000000, -0.0085493300000000 ] - [ 0.0032726600000000, 0.0006318700000000, -0.0021677200000000 ] - [ 0.0033080500000000, 0.0012450400000000, -0.0022337900000000 ] - [ 0.0011983100000000, 0.0031840400000000, -0.0020374700000000 ] - [ 0.0013563600000000, 0.0033702500000000, -0.0018805200000000 ] - [ 0.0011009000000000, 0.0032775300000000, -0.0022346000000000 ] - [ 0.0016067400000000, 0.0032850700000000, -0.0020991800000000 ] - [ 0.0132713200000000, -0.0010577700000000, -0.0536347600000000 ] - [ 0.0020723700000000, -0.0023012900000000, -0.0024861500000000 ] - [ 0.0021194700000000, -0.0025356300000000, -0.0024216000000000 ] - [ 0.0020823200000000, -0.0025300700000000, -0.0024040400000000 ] - [ -0.0022635400000000, 0.0024568400000000, -0.0013875300000000 ] - [ -0.0022097300000000, 0.0027247500000000, -0.0017698500000000 ] - [ -0.0022330700000000, 0.0026881100000000, -0.0017180100000000 ] - [ -0.0022412600000000, 0.0028014400000000, -0.0017017700000000 ] - [ -0.0005024400000000, -0.0049351700000000, -0.0005244200000000 ] - [ -0.0013667000000000, -0.0032687600000000, -0.0019417200000000 ] - [ -0.0013182500000000, -0.0030952100000000, -0.0021760600000000 ] - [ -0.0009957600000000, -0.0031320800000000, -0.0020529200000000 ] - [ -0.0036313200000000, -0.0003357600000000, -0.0015838500000000 ] - [ -0.0032532600000000, -0.0005207400000000, -0.0013833000000000 ] - [ -0.0036604600000000, -0.0008253800000000, -0.0015153700000000 ] - [ -0.0033967200000000, -0.0005682800000000, -0.0017790900000000 ]- atom: 25 displacement: [ 0.0100000000000000, -0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0000890300000000, 0.0007872900000000, 0.0046085900000000 ] - [ 0.0012159700000000, 0.0013105500000000, -0.0008235000000000 ] - [ 0.0003512000000000, 0.0010159200000000, -0.0004373000000000 ] - [ -0.0003684200000000, 0.0021357000000000, -0.0013849400000000 ] - [ -0.0010177800000000, 0.0007460500000000, -0.0002279900000000 ] - [ -0.0011647700000000, 0.0012020100000000, -0.0018086300000000 ] - [ -0.0008606500000000, 0.0009506900000000, -0.0006539400000000 ] - [ -0.0009666100000000, 0.0007513700000000, -0.0006553400000000 ] - [ 0.0064041500000000, -0.0018941600000000, -0.0013603600000000 ] - [ 0.0054080000000000, 0.0097122400000000, 0.0038435800000000 ] - [ -0.0038174400000000, 0.0034560700000000, -0.0036297700000000 ] - [ 0.0012377400000000, -0.0005928900000000, -0.0005744700000000 ] - [ -0.0011066400000000, -0.0003521400000000, -0.0008134800000000 ] - [ -0.0011362000000000, -0.0003806800000000, -0.0006571100000000 ] - [ -0.0011792800000000, -0.0004077300000000, -0.0006887000000000 ] - [ -0.0012621300000000, -0.0003430300000000, -0.0008234400000000 ] - [ -0.0002911400000000, -0.0017955300000000, 0.0017566200000000 ] - [ 0.0014202500000000, -0.0000661800000000, -0.0010571000000000 ] - [ 0.0011949500000000, -0.0012079000000000, -0.0008175800000000 ] - [ 0.0011842200000000, -0.0003513000000000, -0.0008985800000000 ] - [ -0.0002805900000000, -0.0011995200000000, -0.0005595700000000 ] - [ -0.0000524800000000, -0.0012974600000000, -0.0007977500000000 ] - [ -0.0001733400000000, -0.0011539400000000, -0.0007332700000000 ] - [ -0.0002924900000000, -0.0012226800000000, -0.0007472300000000 ] - [ -0.0835477400000000, 0.0047128200000000, 0.0083096100000000 ] - [ 0.0034627400000000, -0.0005380500000000, 0.0004584700000000 ] - [ 0.0012253600000000, -0.0001944700000000, 0.0007378700000000 ] - [ 0.0027663100000000, 0.0015740000000000, 0.0008098800000000 ] - [ -0.0019037700000000, 0.0003478000000000, -0.0098972400000000 ] - [ 0.0006885700000000, 0.0005953100000000, 0.0014825000000000 ] - [ 0.0002046200000000, 0.0007272600000000, 0.0009976100000000 ] - [ 0.0007568600000000, 0.0013268400000000, 0.0013922900000000 ] - [ 0.0001166700000000, -0.0009282400000000, 0.0008087200000000 ] - [ 0.0007102000000000, -0.0004409000000000, 0.0006945700000000 ] - [ -0.0002500400000000, 0.0006130700000000, -0.0046692500000000 ] - [ 0.0016968100000000, -0.0007891700000000, 0.0016453700000000 ] - [ -0.0006753200000000, 0.0005501400000000, 0.0009130300000000 ] - [ -0.0007765200000000, 0.0001872700000000, -0.0005823200000000 ] - [ -0.0006041800000000, 0.0006557800000000, 0.0013550900000000 ] - [ -0.0004781600000000, 0.0005515800000000, 0.0005450400000000 ] - [ -0.0002813600000000, -0.0007732600000000, 0.0003738300000000 ] - [ -0.0002630700000000, -0.0008470600000000, 0.0010307700000000 ] - [ -0.0001578600000000, -0.0007323000000000, 0.0007160300000000 ] - [ -0.0000405700000000, -0.0006080300000000, 0.0001035600000000 ] - [ -0.0008310200000000, -0.0001900000000000, 0.0007889600000000 ] - [ -0.0008370000000000, -0.0002868600000000, 0.0005668700000000 ] - [ -0.0007712100000000, -0.0002216500000000, 0.0006413100000000 ] - [ -0.0007095700000000, -0.0002869800000000, 0.0004880600000000 ] - [ 0.0034608300000000, -0.0015339900000000, 0.0082217100000000 ] - [ -0.0025207100000000, -0.0025987800000000, 0.0051294200000000 ] - [ -0.0017011600000000, -0.0023391900000000, 0.0055332300000000 ] - [ -0.0022221400000000, -0.0029794300000000, 0.0056088300000000 ] - [ 0.0018575200000000, -0.0026003500000000, 0.0053386800000000 ] - [ 0.0011677800000000, -0.0025457700000000, 0.0053755400000000 ] - [ 0.0012695300000000, -0.0026848000000000, 0.0054440600000000 ] - [ 0.0011489900000000, -0.0028867500000000, 0.0054138900000000 ] - [ -0.0025987200000000, -0.0004856100000000, 0.0056251400000000 ] - [ -0.0029362500000000, 0.0003389300000000, 0.0053815900000000 ] - [ 0.0074243600000000, -0.0172943400000000, 0.0057570400000000 ] - [ -0.0053260900000000, -0.0007356300000000, 0.0043377400000000 ] - [ 0.0029753900000000, -0.0002424900000000, 0.0054372800000000 ] - [ 0.0029693300000000, -0.0002035700000000, 0.0054853400000000 ] - [ 0.0030319700000000, -0.0002921000000000, 0.0054832800000000 ] - [ 0.0028899500000000, -0.0002073800000000, 0.0054579300000000 ] - [ -0.0014211300000000, 0.0025249000000000, 0.0056952700000000 ] - [ -0.0009798800000000, 0.0029738300000000, 0.0050484300000000 ] - [ -0.0013974800000000, 0.0023384000000000, 0.0051949300000000 ] - [ -0.0009664000000000, 0.0033333800000000, 0.0065231700000000 ] - [ 0.0017692800000000, 0.0024558700000000, 0.0054173100000000 ] - [ 0.0016021100000000, 0.0024392100000000, 0.0053877200000000 ] - [ 0.0016523400000000, 0.0024497300000000, 0.0054643800000000 ] - [ 0.0018089400000000, 0.0024013100000000, 0.0055620700000000 ] - [ -0.0008521600000000, 0.0014937800000000, -0.0036087800000000 ] - [ 0.0479235800000000, -0.0059260600000000, -0.0068991100000000 ] - [ 0.0008569400000000, -0.0004471100000000, -0.0037289400000000 ] - [ 0.0014601900000000, 0.0025295300000000, -0.0032135500000000 ] - [ -0.0009254100000000, 0.0015497500000000, -0.0046856400000000 ] - [ -0.0012670500000000, 0.0020771300000000, -0.0033247400000000 ] - [ -0.0010682600000000, 0.0020170400000000, -0.0037390000000000 ] - [ -0.0011810300000000, 0.0006472600000000, -0.0013748700000000 ] - [ 0.0060078600000000, -0.0008268400000000, -0.0056621200000000 ] - [ 0.0015608400000000, 0.0001056700000000, -0.0033521800000000 ] - [ 0.0019896500000000, 0.0001908800000000, -0.0035216000000000 ] - [ 0.0020540500000000, -0.0000796600000000, -0.0033950600000000 ] - [ -0.0022163100000000, 0.0000359900000000, -0.0035501000000000 ] - [ -0.0022322800000000, -0.0000145700000000, -0.0031154000000000 ] - [ -0.0022698200000000, 0.0000365900000000, -0.0034297400000000 ] - [ -0.0019908900000000, -0.0001310300000000, -0.0031077500000000 ] - [ 0.0011388400000000, -0.0022417900000000, -0.0035211700000000 ] - [ 0.0008962600000000, -0.0018379200000000, -0.0034620200000000 ] - [ 0.0012151300000000, -0.0017337700000000, -0.0033402100000000 ] - [ 0.0010942200000000, -0.0020236100000000, -0.0033234900000000 ] - [ -0.0010772700000000, -0.0018950000000000, -0.0033611400000000 ] - [ -0.0010925200000000, -0.0019439700000000, -0.0033592400000000 ] - [ -0.0010720900000000, -0.0018938200000000, -0.0033428900000000 ] - [ -0.0011238400000000, -0.0019618100000000, -0.0033442800000000 ] - [ 0.0027321500000000, 0.0012143000000000, -0.0006305500000000 ] - [ 0.0033856100000000, 0.0008664500000000, -0.0028916500000000 ] - [ 0.0035266200000000, 0.0003422200000000, -0.0019245300000000 ] - [ 0.0034241300000000, 0.0004488600000000, -0.0022204600000000 ] - [ 0.0013372300000000, 0.0032388700000000, -0.0020360200000000 ] - [ 0.0010345100000000, 0.0031648500000000, -0.0018008700000000 ] - [ 0.0014968500000000, 0.0033142400000000, -0.0018735500000000 ] - [ 0.0011571500000000, 0.0031459000000000, -0.0021766800000000 ] - [ 0.0204917000000000, 0.0150661000000000, -0.0004181600000000 ] - [ 0.0019312400000000, -0.0020268300000000, -0.0023522100000000 ] - [ 0.0018009800000000, -0.0022926600000000, -0.0022490500000000 ] - [ 0.0012359000000000, -0.0052360500000000, -0.0018762500000000 ] - [ -0.0021202000000000, 0.0026957700000000, -0.0020631800000000 ] - [ -0.0021940200000000, 0.0026862400000000, -0.0019737800000000 ] - [ -0.0021663600000000, 0.0026839400000000, -0.0019736400000000 ] - [ -0.0021967500000000, 0.0026389500000000, -0.0020082000000000 ] - [ -0.0007810300000000, -0.0036367400000000, -0.0015701800000000 ] - [ -0.0012813800000000, -0.0030275500000000, -0.0020899900000000 ] - [ -0.0022800400000000, -0.0035905600000000, -0.0011541500000000 ] - [ -0.0018288500000000, -0.0037157700000000, -0.0033246800000000 ] - [ -0.0035732200000000, -0.0005420300000000, -0.0018693800000000 ] - [ -0.0029650100000000, -0.0004919500000000, -0.0018994100000000 ] - [ -0.0034312700000000, -0.0006340500000000, -0.0019891900000000 ] - [ -0.0035592100000000, -0.0004721400000000, -0.0019645500000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0004186500000000, 0.0016341800000000, -0.0060321600000000 ] - [ -0.0006939300000000, 0.0011247200000000, -0.0006079600000000 ] - [ 0.0001718000000000, 0.0014190100000000, -0.0009912900000000 ] - [ 0.0008915500000000, 0.0002969200000000, -0.0000372800000000 ] - [ -0.0008366100000000, 0.0008779100000000, -0.0012074100000000 ] - [ -0.0006889300000000, 0.0004229500000000, 0.0003778100000000 ] - [ -0.0009945100000000, 0.0006737200000000, -0.0007777800000000 ] - [ -0.0008874400000000, 0.0008765500000000, -0.0007775400000000 ] - [ -0.0040460900000000, 0.0026145000000000, -0.0000876400000000 ] - [ -0.0031222100000000, -0.0089632400000000, -0.0052957700000000 ] - [ 0.0061491600000000, -0.0026883500000000, 0.0021802800000000 ] - [ 0.0010976500000000, 0.0013485900000000, -0.0008604500000000 ] - [ -0.0012328500000000, -0.0004114600000000, -0.0006248900000000 ] - [ -0.0012021400000000, -0.0003820400000000, -0.0007797800000000 ] - [ -0.0011592100000000, -0.0003552200000000, -0.0007505500000000 ] - [ -0.0010756900000000, -0.0004187900000000, -0.0006139400000000 ] - [ 0.0021647000000000, 0.0001738300000000, -0.0031994200000000 ] - [ 0.0004352400000000, -0.0015577500000000, -0.0003778400000000 ] - [ 0.0006579700000000, -0.0004181500000000, -0.0006142200000000 ] - [ 0.0006705900000000, -0.0012734800000000, -0.0005328800000000 ] - [ -0.0002411800000000, -0.0012351100000000, -0.0008632700000000 ] - [ -0.0004707100000000, -0.0011385600000000, -0.0006294500000000 ] - [ -0.0003489600000000, -0.0012817300000000, -0.0006927400000000 ] - [ -0.0002298400000000, -0.0012131900000000, -0.0006791300000000 ] - [ 0.0873183400000000, -0.0044735800000000, -0.0074209000000000 ] - [ -0.0018560300000000, 0.0010255700000000, 0.0008422400000000 ] - [ 0.0003558900000000, 0.0006844900000000, 0.0005654400000000 ] - [ -0.0011839400000000, -0.0010993700000000, 0.0004912300000000 ] - [ 0.0022748900000000, 0.0012679400000000, 0.0112447300000000 ] - [ -0.0003182000000000, 0.0010194900000000, -0.0001704500000000 ] - [ 0.0001649900000000, 0.0008856200000000, 0.0003037700000000 ] - [ -0.0003881200000000, 0.0002849100000000, -0.0000891800000000 ] - [ 0.0011010300000000, -0.0002041400000000, 0.0004908500000000 ] - [ 0.0005096900000000, -0.0006917400000000, 0.0006109600000000 ] - [ 0.0014562800000000, -0.0017349500000000, 0.0059651300000000 ] - [ -0.0004815100000000, -0.0003448200000000, -0.0003419200000000 ] - [ -0.0005432800000000, 0.0005840000000000, 0.0003916600000000 ] - [ -0.0004407100000000, 0.0009458600000000, 0.0018884300000000 ] - [ -0.0006142900000000, 0.0004769100000000, -0.0000521000000000 ] - [ -0.0007402600000000, 0.0005814500000000, 0.0007570400000000 ] - [ -0.0000910900000000, -0.0008405800000000, 0.0009266800000000 ] - [ -0.0001062400000000, -0.0007670600000000, 0.0002695800000000 ] - [ -0.0002142000000000, -0.0008808400000000, 0.0005872100000000 ] - [ -0.0003286400000000, -0.0010040200000000, 0.0011975900000000 ] - [ -0.0007555100000000, -0.0002967600000000, 0.0005131400000000 ] - [ -0.0007481300000000, -0.0001992000000000, 0.0007353200000000 ] - [ -0.0008149800000000, -0.0002655100000000, 0.0006613000000000 ] - [ -0.0008747300000000, -0.0001998200000000, 0.0008149100000000 ] - [ -0.0068616100000000, -0.0033452500000000, 0.0026349500000000 ] - [ -0.0008709700000000, -0.0022891800000000, 0.0057857900000000 ] - [ -0.0016868200000000, -0.0025475100000000, 0.0053853100000000 ] - [ -0.0011639300000000, -0.0019045500000000, 0.0053089500000000 ] - [ 0.0006595700000000, -0.0027621700000000, 0.0055739100000000 ] - [ 0.0013479200000000, -0.0028137600000000, 0.0055398000000000 ] - [ 0.0012462400000000, -0.0026732000000000, 0.0054715100000000 ] - [ 0.0013671500000000, -0.0024714400000000, 0.0055024600000000 ] - [ -0.0033020500000000, 0.0009780200000000, 0.0052899000000000 ] - [ -0.0029694200000000, 0.0001593700000000, 0.0055321100000000 ] - [ -0.0133183500000000, 0.0174935100000000, 0.0051202000000000 ] - [ -0.0005866000000000, 0.0012205800000000, 0.0065745000000000 ] - [ 0.0029262600000000, -0.0002564300000000, 0.0054756100000000 ] - [ 0.0029302900000000, -0.0002941200000000, 0.0054284100000000 ] - [ 0.0028680400000000, -0.0002050000000000, 0.0054311800000000 ] - [ 0.0030103700000000, -0.0002905900000000, 0.0054561400000000 ] - [ -0.0010968400000000, 0.0028330500000000, 0.0052223100000000 ] - [ -0.0015374700000000, 0.0023863900000000, 0.0058704400000000 ] - [ -0.0011177400000000, 0.0030218600000000, 0.0057198700000000 ] - [ -0.0015483400000000, 0.0020251800000000, 0.0043953600000000 ] - [ 0.0016189000000000, 0.0024295500000000, 0.0055009300000000 ] - [ 0.0017857900000000, 0.0024458800000000, 0.0055306700000000 ] - [ 0.0017348200000000, 0.0024342700000000, 0.0054547500000000 ] - [ 0.0015781100000000, 0.0024835200000000, 0.0053572400000000 ] - [ 0.0030342100000000, 0.0023288400000000, -0.0031112400000000 ] - [ -0.0479659500000000, 0.0099089200000000, 0.0004936200000000 ] - [ 0.0013381700000000, 0.0042688500000000, -0.0029887500000000 ] - [ 0.0007393100000000, 0.0013006800000000, -0.0035041800000000 ] - [ -0.0012684500000000, 0.0022567600000000, -0.0020488100000000 ] - [ -0.0009291000000000, 0.0017262700000000, -0.0034052400000000 ] - [ -0.0011287500000000, 0.0017895000000000, -0.0029943200000000 ] - [ -0.0010155100000000, 0.0031561400000000, -0.0053660400000000 ] - [ -0.0016294000000000, 0.0008125700000000, -0.0009750000000000 ] - [ 0.0028334500000000, -0.0001005900000000, -0.0033733100000000 ] - [ 0.0024070600000000, -0.0001874400000000, -0.0032053200000000 ] - [ 0.0023419000000000, 0.0000840600000000, -0.0033334700000000 ] - [ -0.0021766100000000, -0.0000394000000000, -0.0031790900000000 ] - [ -0.0021639700000000, 0.0000120300000000, -0.0036152900000000 ] - [ -0.0021233100000000, -0.0000394400000000, -0.0033025800000000 ] - [ -0.0024020600000000, 0.0001278400000000, -0.0036252900000000 ] - [ 0.0010593200000000, -0.0015642800000000, -0.0032130800000000 ] - [ 0.0012996600000000, -0.0019676500000000, -0.0032680100000000 ] - [ 0.0009800600000000, -0.0020691200000000, -0.0033911700000000 ] - [ 0.0011022500000000, -0.0017815200000000, -0.0034065200000000 ] - [ -0.0011188200000000, -0.0019236600000000, -0.0033591100000000 ] - [ -0.0011014900000000, -0.0018751300000000, -0.0033608200000000 ] - [ -0.0011266000000000, -0.0019275200000000, -0.0033749100000000 ] - [ -0.0010718600000000, -0.0018577300000000, -0.0033754700000000 ] - [ 0.0040662200000000, -0.0001603300000000, -0.0034369900000000 ] - [ 0.0034155500000000, 0.0001865700000000, -0.0011702600000000 ] - [ 0.0032689600000000, 0.0007115300000000, -0.0021371700000000 ] - [ 0.0033736300000000, 0.0006046200000000, -0.0018401700000000 ] - [ 0.0011579800000000, 0.0031900300000000, -0.0020142300000000 ] - [ 0.0014614000000000, 0.0032650400000000, -0.0022480600000000 ] - [ 0.0010006000000000, 0.0031172900000000, -0.0021725700000000 ] - [ 0.0013394600000000, 0.0032845900000000, -0.0018705600000000 ] - [ -0.0160631100000000, -0.0199985500000000, -0.0035969900000000 ] - [ 0.0023783400000000, -0.0033252300000000, -0.0017104600000000 ] - [ 0.0025164700000000, -0.0030617600000000, -0.0018096200000000 ] - [ 0.0030830200000000, -0.0001049100000000, -0.0021819000000000 ] - [ -0.0021883600000000, 0.0026621400000000, -0.0019979500000000 ] - [ -0.0021141100000000, 0.0026698300000000, -0.0020880800000000 ] - [ -0.0021415200000000, 0.0026711300000000, -0.0020867300000000 ] - [ -0.0021115200000000, 0.0027158400000000, -0.0020539600000000 ] - [ -0.0017160100000000, -0.0027946000000000, -0.0024748800000000 ] - [ -0.0012148100000000, -0.0034001200000000, -0.0019606300000000 ] - [ -0.0002144300000000, -0.0028355600000000, -0.0028909000000000 ] - [ -0.0006667600000000, -0.0027110000000000, -0.0007167200000000 ] - [ -0.0032251300000000, -0.0005079400000000, -0.0021909100000000 ] - [ -0.0038375300000000, -0.0005597500000000, -0.0021671100000000 ] - [ -0.0033666800000000, -0.0004165500000000, -0.0020719300000000 ] - [ -0.0032367300000000, -0.0005788800000000, -0.0020975100000000 ]- atom: 25 displacement: [ -0.0049999999047576, 0.0086602540928326, 0.0000000000000000 ] forces: - [ 0.0005743700000000, 0.0007622000000000, 0.0064444500000000 ] - [ -0.0002264700000000, 0.0011366300000000, -0.0008678500000000 ] - [ 0.0001082600000000, 0.0014984500000000, -0.0019794000000000 ] - [ 0.0008947600000000, 0.0009652400000000, -0.0010037000000000 ] - [ -0.0010608200000000, 0.0007503700000000, -0.0001640800000000 ] - [ -0.0008276200000000, 0.0005213200000000, -0.0002520300000000 ] - [ -0.0010503000000000, 0.0008856700000000, -0.0008041200000000 ] - [ -0.0009598000000000, 0.0008074200000000, -0.0011251300000000 ] - [ -0.0098763700000000, -0.0010850000000000, -0.0002146000000000 ] - [ 0.0016020600000000, -0.0053267800000000, -0.0038402900000000 ] - [ 0.0001556500000000, 0.0054289100000000, -0.0020452800000000 ] - [ 0.0020341500000000, 0.0006874200000000, -0.0003915100000000 ] - [ -0.0011772200000000, -0.0003594200000000, -0.0005486300000000 ] - [ -0.0012229000000000, -0.0004601800000000, -0.0006071800000000 ] - [ -0.0011914100000000, -0.0003721800000000, -0.0007465400000000 ] - [ -0.0011175700000000, -0.0003579700000000, -0.0006207500000000 ] - [ 0.0012246800000000, 0.0000555000000000, -0.0014997600000000 ] - [ 0.0004118100000000, -0.0030518800000000, -0.0001617300000000 ] - [ 0.0001869100000000, 0.0000360000000000, -0.0006629700000000 ] - [ 0.0012528400000000, -0.0002000600000000, -0.0007196700000000 ] - [ -0.0001041900000000, -0.0012493500000000, -0.0008881800000000 ] - [ -0.0005403500000000, -0.0011997100000000, -0.0006087000000000 ] - [ -0.0004910800000000, -0.0012028300000000, -0.0006352300000000 ] - [ -0.0000973400000000, -0.0011338500000000, -0.0006493500000000 ] - [ 0.0471062800000000, -0.0737995700000000, -0.0126435900000000 ] - [ -0.0012106500000000, 0.0012207400000000, 0.0007309100000000 ] - [ 0.0001893800000000, 0.0027836900000000, 0.0008308600000000 ] - [ 0.0009606400000000, 0.0009501300000000, 0.0004872800000000 ] - [ 0.0010607100000000, 0.0009835500000000, 0.0058054900000000 ] - [ 0.0001057300000000, 0.0002071200000000, -0.0004143100000000 ] - [ 0.0001302800000000, 0.0010200300000000, 0.0002472400000000 ] - [ 0.0001830700000000, 0.0012140400000000, 0.0008317400000000 ] - [ 0.0001846900000000, -0.0002299500000000, -0.0002439900000000 ] - [ 0.0006427100000000, -0.0005238900000000, 0.0002487300000000 ] - [ 0.0018295900000000, -0.0022745200000000, 0.0114458300000000 ] - [ 0.0000395800000000, -0.0002350600000000, -0.0001052300000000 ] - [ -0.0006880500000000, 0.0004116600000000, 0.0001516500000000 ] - [ -0.0005024900000000, 0.0007952300000000, 0.0013088700000000 ] - [ -0.0005030300000000, 0.0005367000000000, 0.0012421000000000 ] - [ -0.0005739000000000, 0.0006194600000000, 0.0006594100000000 ] - [ -0.0000127900000000, -0.0009618900000000, 0.0006128400000000 ] - [ -0.0002127400000000, -0.0006998200000000, 0.0004662300000000 ] - [ -0.0002493300000000, -0.0007088100000000, 0.0006720100000000 ] - [ -0.0004361100000000, -0.0011371400000000, 0.0017228000000000 ] - [ -0.0007279600000000, -0.0002579700000000, 0.0007243600000000 ] - [ -0.0008085000000000, -0.0002629700000000, 0.0007308600000000 ] - [ -0.0007844700000000, -0.0002760600000000, 0.0007182900000000 ] - [ -0.0008717600000000, -0.0001947100000000, 0.0008250600000000 ] - [ -0.0034183300000000, -0.0000552500000000, 0.0019695600000000 ] - [ -0.0011995100000000, -0.0023478100000000, 0.0057641900000000 ] - [ -0.0016790000000000, -0.0027318400000000, 0.0054621300000000 ] - [ -0.0018000900000000, -0.0025460800000000, 0.0056953300000000 ] - [ 0.0008954000000000, -0.0027360900000000, 0.0055805600000000 ] - [ 0.0012605400000000, -0.0022294900000000, 0.0053470600000000 ] - [ 0.0012903200000000, -0.0027962900000000, 0.0055275000000000 ] - [ 0.0012210900000000, -0.0029190800000000, 0.0053698800000000 ] - [ -0.0016726200000000, -0.0009834200000000, 0.0057220000000000 ] - [ -0.0036523800000000, 0.0003069800000000, 0.0053979700000000 ] - [ -0.0201311800000000, 0.0468289100000000, 0.0065337600000000 ] - [ -0.0011128700000000, 0.0010207700000000, 0.0064689100000000 ] - [ 0.0029450400000000, -0.0002353000000000, 0.0054273700000000 ] - [ 0.0029188200000000, -0.0002536800000000, 0.0054013900000000 ] - [ 0.0029150000000000, -0.0002402000000000, 0.0053837600000000 ] - [ 0.0029362800000000, -0.0002568800000000, 0.0054179500000000 ] - [ -0.0011441400000000, 0.0030886500000000, 0.0055067900000000 ] - [ -0.0014497100000000, 0.0027636000000000, 0.0058165700000000 ] - [ -0.0012258400000000, 0.0026929500000000, 0.0056573900000000 ] - [ -0.0017142300000000, 0.0013902100000000, 0.0035792200000000 ] - [ 0.0016505200000000, 0.0024686800000000, 0.0054536300000000 ] - [ 0.0018283100000000, 0.0024670900000000, 0.0054919600000000 ] - [ 0.0017293800000000, 0.0024034300000000, 0.0053951100000000 ] - [ 0.0014484500000000, 0.0024238700000000, 0.0051584300000000 ] - [ 0.0038180200000000, 0.0023325200000000, -0.0027366200000000 ] - [ -0.0293466300000000, 0.0097962300000000, 0.0009058800000000 ] - [ 0.0010567700000000, 0.0013238800000000, -0.0035547100000000 ] - [ 0.0006993500000000, 0.0015710100000000, -0.0036062900000000 ] - [ -0.0010072200000000, 0.0019237600000000, -0.0043931900000000 ] - [ -0.0010447900000000, 0.0017288800000000, -0.0032473900000000 ] - [ -0.0011376900000000, 0.0019789400000000, -0.0026454300000000 ] - [ -0.0010436000000000, 0.0027035800000000, -0.0043957500000000 ] - [ -0.0003764800000000, 0.0033517000000000, -0.0061658200000000 ] - [ 0.0028992800000000, 0.0000446200000000, -0.0032382900000000 ] - [ 0.0027908200000000, -0.0006142800000000, -0.0029004700000000 ] - [ 0.0020695900000000, -0.0001389000000000, -0.0033941200000000 ] - [ -0.0022314600000000, 0.0000364900000000, -0.0034548100000000 ] - [ -0.0021452800000000, 0.0000302600000000, -0.0034820800000000 ] - [ -0.0020721300000000, -0.0000693200000000, -0.0032761800000000 ] - [ -0.0023668500000000, 0.0000669400000000, -0.0033725600000000 ] - [ 0.0008806600000000, -0.0012576100000000, -0.0030287300000000 ] - [ 0.0011589000000000, -0.0019605500000000, -0.0033830900000000 ] - [ 0.0012202600000000, -0.0020725800000000, -0.0033323800000000 ] - [ 0.0010626700000000, -0.0019025700000000, -0.0033918500000000 ] - [ -0.0010813400000000, -0.0019005300000000, -0.0033858300000000 ] - [ -0.0011286600000000, -0.0018453100000000, -0.0034588600000000 ] - [ -0.0010731200000000, -0.0018820100000000, -0.0033921000000000 ] - [ -0.0010653600000000, -0.0018964700000000, -0.0033835700000000 ] - [ 0.0037232100000000, 0.0001720200000000, -0.0026056300000000 ] - [ 0.0030749700000000, 0.0009537300000000, -0.0029335300000000 ] - [ 0.0033220000000000, 0.0007021500000000, -0.0018774600000000 ] - [ 0.0035654100000000, 0.0004107300000000, -0.0017845100000000 ] - [ 0.0011840300000000, 0.0032153900000000, -0.0019598400000000 ] - [ 0.0013300500000000, 0.0031749900000000, -0.0021305400000000 ] - [ 0.0013191700000000, 0.0032335500000000, -0.0023053300000000 ] - [ 0.0012016400000000, 0.0031882100000000, -0.0022099000000000 ] - [ 0.0100824600000000, 0.0113567300000000, -0.0029811800000000 ] - [ 0.0020019400000000, -0.0026190100000000, -0.0019931900000000 ] - [ 0.0041780900000000, -0.0042684100000000, -0.0009718000000000 ] - [ 0.0025166700000000, -0.0019395900000000, -0.0020086500000000 ] - [ -0.0021876800000000, 0.0027276800000000, -0.0020749700000000 ] - [ -0.0020792100000000, 0.0026691200000000, -0.0021255100000000 ] - [ -0.0021109600000000, 0.0025879000000000, -0.0021231900000000 ] - [ -0.0021385800000000, 0.0026359300000000, -0.0020854800000000 ] - [ -0.0013576600000000, -0.0037961400000000, -0.0015928300000000 ] - [ -0.0015432900000000, -0.0035042800000000, -0.0017292800000000 ] - [ 0.0014961100000000, -0.0015416400000000, -0.0041296200000000 ] - [ -0.0010949700000000, -0.0029315900000000, -0.0013393200000000 ] - [ -0.0032858200000000, -0.0000839900000000, -0.0023020400000000 ] - [ -0.0034088600000000, -0.0005615200000000, -0.0018296000000000 ] - [ -0.0034990900000000, -0.0006680500000000, -0.0019666700000000 ] - [ -0.0030175000000000, -0.0007022400000000, -0.0022173200000000 ]- atom: 25 displacement: [ 0.0049999999047576, -0.0086602540928326, 0.0000000000000000 ] forces: - [ -0.0000490000000000, 0.0016515000000000, -0.0078664400000000 ] - [ 0.0007506800000000, 0.0012953000000000, -0.0005659600000000 ] - [ 0.0004189500000000, 0.0009319600000000, 0.0005450900000000 ] - [ -0.0003734600000000, 0.0014655100000000, -0.0004247300000000 ] - [ -0.0007924500000000, 0.0008728100000000, -0.0012726600000000 ] - [ -0.0010226800000000, 0.0011034500000000, -0.0011852400000000 ] - [ -0.0008014600000000, 0.0007379300000000, -0.0006329600000000 ] - [ -0.0008907200000000, 0.0008188000000000, -0.0003096600000000 ] - [ 0.0122439600000000, 0.0018063100000000, -0.0012381800000000 ] - [ 0.0007389800000000, 0.0060830100000000, 0.0023812900000000 ] - [ 0.0022061700000000, -0.0046403100000000, 0.0006016600000000 ] - [ 0.0003043500000000, 0.0000713600000000, -0.0010456900000000 ] - [ -0.0011580000000000, -0.0004026800000000, -0.0008944200000000 ] - [ -0.0011119900000000, -0.0003018800000000, -0.0008346300000000 ] - [ -0.0011448400000000, -0.0003890400000000, -0.0006977600000000 ] - [ -0.0012178400000000, -0.0004021000000000, -0.0008224900000000 ] - [ 0.0006490400000000, -0.0016789900000000, 0.0000612200000000 ] - [ 0.0014387500000000, 0.0014345100000000, -0.0012792900000000 ] - [ 0.0016634100000000, -0.0016637400000000, -0.0007740100000000 ] - [ 0.0006000500000000, -0.0014216100000000, -0.0007177200000000 ] - [ -0.0004215300000000, -0.0011798000000000, -0.0005409600000000 ] - [ 0.0000190900000000, -0.0012318200000000, -0.0008255500000000 ] - [ -0.0000310900000000, -0.0012292600000000, -0.0007976100000000 ] - [ -0.0004250900000000, -0.0012974300000000, -0.0007839200000000 ] - [ -0.0462825300000000, 0.0763035900000000, 0.0141216400000000 ] - [ 0.0028047000000000, -0.0007353800000000, 0.0005721600000000 ] - [ 0.0013813200000000, -0.0022852300000000, 0.0004740000000000 ] - [ 0.0006193000000000, -0.0004733800000000, 0.0008164800000000 ] - [ -0.0006769700000000, 0.0006235800000000, -0.0045022700000000 ] - [ 0.0002656500000000, 0.0014055800000000, 0.0017207600000000 ] - [ 0.0002391700000000, 0.0005889000000000, 0.0010508900000000 ] - [ 0.0001872800000000, 0.0003970100000000, 0.0004680800000000 ] - [ 0.0010300100000000, -0.0009030700000000, 0.0015363400000000 ] - [ 0.0005734700000000, -0.0006093700000000, 0.0010538500000000 ] - [ -0.0006146200000000, 0.0011425000000000, -0.0101936100000000 ] - [ 0.0011793900000000, -0.0008977800000000, 0.0014061000000000 ] - [ -0.0005287100000000, 0.0007218400000000, 0.0011529800000000 ] - [ -0.0007130300000000, 0.0003388800000000, -0.0000050500000000 ] - [ -0.0007135200000000, 0.0005950700000000, 0.0000618300000000 ] - [ -0.0006427800000000, 0.0005121700000000, 0.0006431500000000 ] - [ -0.0003608800000000, -0.0006490400000000, 0.0006889200000000 ] - [ -0.0001579600000000, -0.0009140300000000, 0.0008353000000000 ] - [ -0.0001220100000000, -0.0009024500000000, 0.0006290800000000 ] - [ 0.0000643900000000, -0.0004736400000000, -0.0004247100000000 ] - [ -0.0008569200000000, -0.0002274400000000, 0.0005779700000000 ] - [ -0.0007754300000000, -0.0002217100000000, 0.0005715200000000 ] - [ -0.0007997300000000, -0.0002089500000000, 0.0005839000000000 ] - [ -0.0007122900000000, -0.0002900400000000, 0.0004777400000000 ] - [ 0.0000163700000000, -0.0048101800000000, 0.0088823800000000 ] - [ -0.0021955900000000, -0.0025349000000000, 0.0051517000000000 ] - [ -0.0017138100000000, -0.0021556500000000, 0.0054523100000000 ] - [ -0.0015921900000000, -0.0023349200000000, 0.0052208700000000 ] - [ 0.0016172700000000, -0.0026312400000000, 0.0053332800000000 ] - [ 0.0012509300000000, -0.0031361500000000, 0.0055657400000000 ] - [ 0.0012200600000000, -0.0025660500000000, 0.0053856300000000 ] - [ 0.0012884900000000, -0.0024434400000000, 0.0055440300000000 ] - [ -0.0042282600000000, 0.0014748200000000, 0.0051914100000000 ] - [ -0.0022623400000000, 0.0001934700000000, 0.0055133100000000 ] - [ 0.0152836200000000, -0.0483819900000000, 0.0040629200000000 ] - [ -0.0047907300000000, -0.0005191200000000, 0.0044465500000000 ] - [ 0.0029629600000000, -0.0002689300000000, 0.0054848600000000 ] - [ 0.0029825100000000, -0.0002516200000000, 0.0055108800000000 ] - [ 0.0029824000000000, -0.0002640800000000, 0.0055287200000000 ] - [ 0.0029640200000000, -0.0002482300000000, 0.0054942700000000 ] - [ -0.0013673500000000, 0.0022743800000000, 0.0054076700000000 ] - [ -0.0010660700000000, 0.0026069400000000, 0.0050984500000000 ] - [ -0.0012877300000000, 0.0026742200000000, 0.0052566200000000 ] - [ -0.0007989000000000, 0.0039795500000000, 0.0073414800000000 ] - [ 0.0017438200000000, 0.0024132200000000, 0.0054623200000000 ] - [ 0.0015672900000000, 0.0024210400000000, 0.0054242000000000 ] - [ 0.0016633200000000, 0.0024769400000000, 0.0055231100000000 ] - [ 0.0019470400000000, 0.0024626800000000, 0.0057591000000000 ] - [ -0.0016343500000000, 0.0014833400000000, -0.0039791700000000 ] - [ 0.0309904600000000, -0.0061035800000000, -0.0075236200000000 ] - [ 0.0011400200000000, 0.0025058900000000, -0.0031577800000000 ] - [ 0.0014997200000000, 0.0022459000000000, -0.0031077200000000 ] - [ -0.0011816100000000, 0.0018779000000000, -0.0023361400000000 ] - [ -0.0011451200000000, 0.0020720000000000, -0.0034787700000000 ] - [ -0.0010562500000000, 0.0018284700000000, -0.0040846500000000 ] - [ -0.0011454700000000, 0.0010976100000000, -0.0023365200000000 ] - [ 0.0047660600000000, -0.0033645100000000, -0.0004851400000000 ] - [ 0.0014926700000000, -0.0000458400000000, -0.0034858800000000 ] - [ 0.0016085700000000, 0.0006124600000000, -0.0038181900000000 ] - [ 0.0023262900000000, 0.0001391400000000, -0.0033299400000000 ] - [ -0.0021602200000000, -0.0000345300000000, -0.0032704500000000 ] - [ -0.0022496900000000, -0.0000282700000000, -0.0032432200000000 ] - [ -0.0023164000000000, 0.0000716200000000, -0.0034520400000000 ] - [ -0.0020224500000000, -0.0000654300000000, -0.0033559000000000 ] - [ 0.0013102500000000, -0.0025467800000000, -0.0036971800000000 ] - [ 0.0010341100000000, -0.0018483300000000, -0.0033419600000000 ] - [ 0.0009680200000000, -0.0017279000000000, -0.0033967500000000 ] - [ 0.0011303300000000, -0.0019043300000000, -0.0033345400000000 ] - [ -0.0011160200000000, -0.0019094100000000, -0.0033311400000000 ] - [ -0.0010680400000000, -0.0019678400000000, -0.0032572300000000 ] - [ -0.0011289700000000, -0.0019373600000000, -0.0033197800000000 ] - [ -0.0011342700000000, -0.0019186200000000, -0.0033317600000000 ] - [ 0.0030682000000000, 0.0008731800000000, -0.0014567400000000 ] - [ 0.0037188800000000, 0.0000904400000000, -0.0011305200000000 ] - [ 0.0034704400000000, 0.0003430500000000, -0.0021816700000000 ] - [ 0.0032323900000000, 0.0006334900000000, -0.0022691500000000 ] - [ 0.0013188900000000, 0.0032075700000000, -0.0020902900000000 ] - [ 0.0011719800000000, 0.0032455300000000, -0.0019138200000000 ] - [ 0.0011859300000000, 0.0031932100000000, -0.0017334300000000 ] - [ 0.0013017800000000, 0.0032358900000000, -0.0018328300000000 ] - [ -0.0055607700000000, -0.0165453300000000, -0.0010583700000000 ] - [ 0.0023003900000000, -0.0027447400000000, -0.0020620700000000 ] - [ 0.0001322700000000, -0.0010873600000000, -0.0030855900000000 ] - [ 0.0017849600000000, -0.0034099200000000, -0.0020470400000000 ] - [ -0.0021142000000000, 0.0026351900000000, -0.0019792700000000 ] - [ -0.0022204400000000, 0.0026896700000000, -0.0019372300000000 ] - [ -0.0021856600000000, 0.0027675200000000, -0.0019323100000000 ] - [ -0.0021599200000000, 0.0027215200000000, -0.0019763700000000 ] - [ -0.0011506200000000, -0.0026321600000000, -0.0024533800000000 ] - [ -0.0009617000000000, -0.0029206000000000, -0.0023184500000000 ] - [ -0.0040113400000000, -0.0048818700000000, 0.0001011500000000 ] - [ -0.0014142700000000, -0.0034946000000000, -0.0026984300000000 ] - [ -0.0035155000000000, -0.0009597700000000, -0.0017531400000000 ] - [ -0.0033902700000000, -0.0004812800000000, -0.0022387600000000 ] - [ -0.0033011700000000, -0.0003737300000000, -0.0020917000000000 ] - [ -0.0037755900000000, -0.0003386800000000, -0.0018433500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0063877800000000, 0.0131173300000000, -0.0005788500000000 ] - [ -0.0002432600000000, 0.0008847200000000, -0.0014409400000000 ] - [ 0.0002691600000000, 0.0008765300000000, -0.0018547000000000 ] - [ 0.0002161100000000, 0.0006107000000000, -0.0013459800000000 ] - [ -0.0004219700000000, 0.0010702600000000, -0.0000334000000000 ] - [ -0.0015765800000000, 0.0018464600000000, -0.0006295800000000 ] - [ -0.0010985500000000, 0.0010129800000000, -0.0005597100000000 ] - [ -0.0011018400000000, 0.0006540700000000, -0.0003624600000000 ] - [ -0.0009842100000000, -0.0000239300000000, -0.0010410300000000 ] - [ 0.0014204600000000, -0.0019911900000000, -0.0027937700000000 ] - [ -0.0007422300000000, 0.0011702800000000, -0.0019363200000000 ] - [ 0.0012042900000000, 0.0005546900000000, -0.0013647400000000 ] - [ -0.0013911300000000, -0.0005415300000000, -0.0001680200000000 ] - [ -0.0012848000000000, -0.0005092900000000, -0.0002170400000000 ] - [ -0.0013899300000000, -0.0001105500000000, 0.0005683900000000 ] - [ -0.0013469200000000, -0.0003950900000000, -0.0003074700000000 ] - [ 0.0115551300000000, 0.0006662900000000, 0.0015667000000000 ] - [ 0.0003171400000000, -0.0008580000000000, -0.0004636400000000 ] - [ 0.0002146100000000, -0.0002798600000000, -0.0006431500000000 ] - [ 0.0006551100000000, -0.0007814700000000, -0.0004048700000000 ] - [ -0.0006897400000000, -0.0015693800000000, 0.0018717600000000 ] - [ -0.0002458800000000, -0.0012591900000000, -0.0002756500000000 ] - [ -0.0002219700000000, -0.0013703500000000, -0.0002300700000000 ] - [ -0.0001044300000000, -0.0012465700000000, -0.0003160700000000 ] - [ 0.0086365700000000, -0.0107454600000000, -0.0412218700000000 ] - [ 0.0006007400000000, 0.0002239800000000, 0.0000043400000000 ] - [ 0.0008777100000000, 0.0004992800000000, -0.0000361000000000 ] - [ 0.0009506200000000, 0.0001451800000000, -0.0001400200000000 ] - [ -0.0106713100000000, 0.0009109800000000, 0.0031887600000000 ] - [ 0.0010775800000000, 0.0004752600000000, 0.0001781100000000 ] - [ 0.0005878200000000, 0.0006210100000000, 0.0001080900000000 ] - [ 0.0009433100000000, 0.0015188300000000, 0.0002139800000000 ] - [ 0.0003670800000000, -0.0016560400000000, 0.0001821600000000 ] - [ 0.0005526200000000, -0.0009979400000000, 0.0001119100000000 ] - [ -0.0047863200000000, 0.0084825400000000, 0.0031603100000000 ] - [ 0.0015274900000000, -0.0008873900000000, 0.0002195100000000 ] - [ -0.0002944200000000, 0.0004286700000000, 0.0013325300000000 ] - [ -0.0011372100000000, -0.0003702000000000, 0.0015032200000000 ] - [ -0.0008050000000000, 0.0008929300000000, 0.0017442500000000 ] - [ -0.0006957900000000, 0.0005916300000000, 0.0011040400000000 ] - [ -0.0006880500000000, -0.0008177000000000, 0.0013303200000000 ] - [ 0.0004049600000000, -0.0019573500000000, 0.0017404500000000 ] - [ -0.0001783300000000, -0.0006881500000000, 0.0011036400000000 ] - [ 0.0004711600000000, 0.0002406700000000, 0.0015014000000000 ] - [ -0.0009299600000000, -0.0004060600000000, 0.0026901000000000 ] - [ -0.0007081500000000, -0.0002853400000000, 0.0014641900000000 ] - [ -0.0007818900000000, -0.0003160000000000, 0.0013292400000000 ] - [ -0.0006298600000000, -0.0003494200000000, 0.0014272600000000 ] - [ 0.0016227700000000, -0.0068584400000000, 0.0203374700000000 ] - [ -0.0016268500000000, -0.0023700800000000, 0.0057637800000000 ] - [ -0.0016066500000000, -0.0023098900000000, 0.0058645400000000 ] - [ -0.0016433900000000, -0.0024299600000000, 0.0057308400000000 ] - [ 0.0025611900000000, -0.0027298200000000, 0.0040130100000000 ] - [ 0.0011664500000000, -0.0025923500000000, 0.0051651000000000 ] - [ 0.0012091800000000, -0.0024823000000000, 0.0050481200000000 ] - [ 0.0012256800000000, -0.0029482500000000, 0.0049612800000000 ] - [ -0.0027216500000000, 0.0002933600000000, 0.0060428800000000 ] - [ -0.0030364600000000, 0.0003241300000000, 0.0060922300000000 ] - [ -0.0039448300000000, 0.0047378000000000, 0.0072160400000000 ] - [ -0.0026805700000000, 0.0006598000000000, 0.0063716800000000 ] - [ 0.0028460600000000, -0.0002416500000000, 0.0048848600000000 ] - [ 0.0030417100000000, -0.0000475100000000, 0.0047771400000000 ] - [ 0.0030513400000000, -0.0002425700000000, 0.0048110300000000 ] - [ 0.0029595900000000, -0.0002000100000000, 0.0050375100000000 ] - [ -0.0014143500000000, 0.0030472200000000, 0.0055817000000000 ] - [ -0.0023002800000000, 0.0038064400000000, 0.0051349900000000 ] - [ -0.0013082600000000, 0.0027405800000000, 0.0055756800000000 ] - [ -0.0004237500000000, 0.0017398800000000, 0.0056557400000000 ] - [ 0.0020875800000000, 0.0025951800000000, 0.0043885400000000 ] - [ 0.0015278200000000, 0.0024869900000000, 0.0050412800000000 ] - [ 0.0017447400000000, 0.0025337000000000, 0.0051986400000000 ] - [ 0.0015718000000000, 0.0023949300000000, 0.0051243700000000 ] - [ 0.0014127800000000, 0.0021789200000000, -0.0027394400000000 ] - [ -0.0036984600000000, 0.0044432800000000, 0.0005855400000000 ] - [ 0.0011554400000000, 0.0016362600000000, -0.0028386200000000 ] - [ 0.0009220300000000, 0.0019153100000000, -0.0028967000000000 ] - [ -0.0018736000000000, -0.0002918400000000, -0.0032784800000000 ] - [ -0.0010441200000000, 0.0016986300000000, -0.0031608100000000 ] - [ -0.0009583000000000, 0.0019143800000000, -0.0029394600000000 ] - [ -0.0004927100000000, 0.0022685100000000, -0.0032200100000000 ] - [ -0.0018966300000000, -0.0057306900000000, 0.0109550400000000 ] - [ 0.0023796400000000, -0.0000621200000000, -0.0030496100000000 ] - [ 0.0023746200000000, -0.0000217500000000, -0.0030665300000000 ] - [ 0.0024595800000000, -0.0000231000000000, -0.0030611200000000 ] - [ -0.0021096800000000, 0.0000003600000000, -0.0044559200000000 ] - [ -0.0018616700000000, -0.0002295700000000, -0.0037569900000000 ] - [ -0.0021224100000000, -0.0000064200000000, -0.0036795200000000 ] - [ -0.0020850600000000, 0.0000941400000000, -0.0037937100000000 ] - [ 0.0012224500000000, -0.0030947300000000, -0.0054559700000000 ] - [ 0.0010212100000000, -0.0019225500000000, -0.0036870100000000 ] - [ 0.0010937500000000, -0.0016719300000000, -0.0036828200000000 ] - [ 0.0010978100000000, -0.0016915200000000, -0.0037694200000000 ] - [ -0.0010886700000000, -0.0016255600000000, -0.0039942500000000 ] - [ -0.0009480200000000, -0.0017721600000000, -0.0040481100000000 ] - [ -0.0011945000000000, -0.0019097900000000, -0.0042781800000000 ] - [ -0.0010383300000000, -0.0018347200000000, -0.0037891800000000 ] - [ 0.0044299800000000, 0.0006545900000000, -0.0015212600000000 ] - [ 0.0020252600000000, 0.0000383200000000, -0.0018128500000000 ] - [ 0.0030781600000000, 0.0006053700000000, -0.0019486100000000 ] - [ 0.0033973000000000, 0.0005033800000000, -0.0018555100000000 ] - [ 0.0012241500000000, 0.0029356200000000, -0.0026332800000000 ] - [ 0.0012663300000000, 0.0032279000000000, -0.0023546700000000 ] - [ 0.0012533600000000, 0.0030117200000000, -0.0024803800000000 ] - [ 0.0011232800000000, 0.0031242900000000, -0.0023729500000000 ] - [ 0.0036344500000000, -0.0027600000000000, 0.0007207700000000 ] - [ 0.0022539200000000, -0.0029149800000000, -0.0015921700000000 ] - [ 0.0028379600000000, -0.0031406700000000, -0.0013511800000000 ] - [ 0.0023631300000000, -0.0023733700000000, -0.0014836300000000 ] - [ -0.0020336800000000, 0.0025877300000000, -0.0029028500000000 ] - [ -0.0020945700000000, 0.0025717600000000, -0.0024598700000000 ] - [ -0.0020628800000000, 0.0026314800000000, -0.0024472900000000 ] - [ -0.0021269200000000, 0.0026205900000000, -0.0024451200000000 ] - [ -0.0008726500000000, -0.0036187800000000, -0.0014851000000000 ] - [ -0.0014459500000000, -0.0034462400000000, -0.0016403100000000 ] - [ -0.0005890700000000, -0.0037632400000000, -0.0015319200000000 ] - [ -0.0034729000000000, -0.0036384200000000, -0.0010802200000000 ] - [ -0.0032443500000000, -0.0005485300000000, -0.0022630900000000 ] - [ -0.0050464400000000, -0.0003337800000000, -0.0045783900000000 ] - [ -0.0034035100000000, -0.0005268600000000, -0.0021843600000000 ] - [ -0.0032181600000000, -0.0006982300000000, -0.0022921800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0058260400000000, -0.0106133000000000, -0.0008367300000000 ] - [ 0.0007600800000000, 0.0015435100000000, 0.0000086900000000 ] - [ 0.0002552700000000, 0.0015525700000000, 0.0004184000000000 ] - [ 0.0003000500000000, 0.0018201500000000, -0.0000855600000000 ] - [ -0.0014311000000000, 0.0005524300000000, -0.0013973300000000 ] - [ -0.0002752800000000, -0.0002184600000000, -0.0008058300000000 ] - [ -0.0007562800000000, 0.0006097700000000, -0.0008725700000000 ] - [ -0.0007520200000000, 0.0009681200000000, -0.0010692800000000 ] - [ 0.0032932600000000, 0.0007825600000000, -0.0003905200000000 ] - [ 0.0009201200000000, 0.0027677600000000, 0.0013767200000000 ] - [ 0.0030876900000000, -0.0004248800000000, 0.0005152300000000 ] - [ 0.0011294200000000, 0.0002029600000000, -0.0000698400000000 ] - [ -0.0009435200000000, -0.0002230500000000, -0.0012687100000000 ] - [ -0.0010495000000000, -0.0002578600000000, -0.0012199600000000 ] - [ -0.0009469900000000, -0.0006497700000000, -0.0020081300000000 ] - [ -0.0009873700000000, -0.0003690200000000, -0.0011321200000000 ] - [ -0.0097459600000000, -0.0022903900000000, -0.0030267500000000 ] - [ 0.0015365400000000, -0.0007669000000000, -0.0009673200000000 ] - [ 0.0016407700000000, -0.0013446600000000, -0.0007894000000000 ] - [ 0.0011991300000000, -0.0008412500000000, -0.0010280300000000 ] - [ 0.0001735700000000, -0.0008595400000000, -0.0032975400000000 ] - [ -0.0002782500000000, -0.0011732000000000, -0.0011529200000000 ] - [ -0.0002979800000000, -0.0010620900000000, -0.0011986200000000 ] - [ -0.0004170100000000, -0.0011867300000000, -0.0011123900000000 ] - [ -0.0071170300000000, 0.0110868400000000, 0.0423921800000000 ] - [ 0.0009816400000000, 0.0002595000000000, 0.0012996500000000 ] - [ 0.0007045000000000, -0.0000151500000000, 0.0013365700000000 ] - [ 0.0006297600000000, 0.0003396600000000, 0.0014448900000000 ] - [ 0.0109699500000000, 0.0006935900000000, -0.0018577500000000 ] - [ -0.0007011500000000, 0.0011340400000000, 0.0011178800000000 ] - [ -0.0002164300000000, 0.0009865500000000, 0.0011893600000000 ] - [ -0.0005673400000000, 0.0000954900000000, 0.0010813800000000 ] - [ 0.0008464700000000, 0.0005312600000000, 0.0011224400000000 ] - [ 0.0006614200000000, -0.0001326500000000, 0.0011929200000000 ] - [ 0.0060430300000000, -0.0096739900000000, -0.0018857700000000 ] - [ -0.0003199600000000, -0.0002409800000000, 0.0010872600000000 ] - [ -0.0009196100000000, 0.0007035000000000, -0.0000296200000000 ] - [ -0.0000805200000000, 0.0014983000000000, -0.0002003600000000 ] - [ -0.0004100900000000, 0.0002401300000000, -0.0004394300000000 ] - [ -0.0005213700000000, 0.0005407900000000, 0.0001974200000000 ] - [ 0.0003145900000000, -0.0007908900000000, -0.0000313800000000 ] - [ -0.0007764800000000, 0.0003506800000000, -0.0004432100000000 ] - [ -0.0001955100000000, -0.0009227900000000, 0.0001971600000000 ] - [ -0.0008431400000000, -0.0018525400000000, -0.0002011200000000 ] - [ -0.0006524600000000, -0.0000760000000000, -0.0013884800000000 ] - [ -0.0008751300000000, -0.0001974300000000, -0.0001636500000000 ] - [ -0.0008003300000000, -0.0001712300000000, -0.0000271200000000 ] - [ -0.0009540800000000, -0.0001356100000000, -0.0001261800000000 ] - [ -0.0048734200000000, 0.0018997000000000, -0.0083671700000000 ] - [ -0.0017612400000000, -0.0025321000000000, 0.0051645400000000 ] - [ -0.0017780800000000, -0.0025904000000000, 0.0050641600000000 ] - [ -0.0017409800000000, -0.0024604200000000, 0.0051974400000000 ] - [ -0.0000287600000000, -0.0026356300000000, 0.0069039400000000 ] - [ 0.0013574700000000, -0.0027703700000000, 0.0057562800000000 ] - [ 0.0013156700000000, -0.0028795300000000, 0.0058731100000000 ] - [ 0.0012986600000000, -0.0024161100000000, 0.0059593300000000 ] - [ -0.0031955100000000, 0.0001961400000000, 0.0048761100000000 ] - [ -0.0028780800000000, 0.0001625200000000, 0.0048268700000000 ] - [ -0.0020468800000000, -0.0040541300000000, 0.0037685900000000 ] - [ -0.0032325700000000, -0.0001730200000000, 0.0045425900000000 ] - [ 0.0030651800000000, -0.0002465900000000, 0.0060363500000000 ] - [ 0.0028650700000000, -0.0004433900000000, 0.0061437300000000 ] - [ 0.0028520800000000, -0.0002494200000000, 0.0061096800000000 ] - [ 0.0029447100000000, -0.0002924100000000, 0.0058827800000000 ] - [ -0.0011190000000000, 0.0023159500000000, 0.0053387100000000 ] - [ -0.0002254400000000, 0.0015535100000000, 0.0057903900000000 ] - [ -0.0012213700000000, 0.0026224900000000, 0.0053457700000000 ] - [ -0.0021123900000000, 0.0036232400000000, 0.0052629000000000 ] - [ 0.0012965100000000, 0.0022992000000000, 0.0065376900000000 ] - [ 0.0018563600000000, 0.0024108500000000, 0.0058853400000000 ] - [ 0.0016392800000000, 0.0023575300000000, 0.0057255300000000 ] - [ 0.0018120900000000, 0.0025033300000000, 0.0058005000000000 ] - [ 0.0007827400000000, 0.0016505700000000, -0.0039763000000000 ] - [ 0.0060900000000000, -0.0006326700000000, -0.0073774000000000 ] - [ 0.0010386900000000, 0.0022050800000000, -0.0038739000000000 ] - [ 0.0012713500000000, 0.0019213100000000, -0.0038177800000000 ] - [ -0.0003400000000000, 0.0040848000000000, -0.0034455800000000 ] - [ -0.0011657200000000, 0.0021108700000000, -0.0035619500000000 ] - [ -0.0012539700000000, 0.0018962800000000, -0.0037833600000000 ] - [ -0.0017082200000000, 0.0015291300000000, -0.0035051800000000 ] - [ 0.0062982300000000, 0.0059011300000000, -0.0187119800000000 ] - [ 0.0020245700000000, 0.0000764900000000, -0.0036773400000000 ] - [ 0.0020259700000000, 0.0000359200000000, -0.0036614300000000 ] - [ 0.0019408500000000, 0.0000384400000000, -0.0036666800000000 ] - [ -0.0022895900000000, -0.0000118000000000, -0.0022719800000000 ] - [ -0.0025417700000000, 0.0002175600000000, -0.0029694300000000 ] - [ -0.0022772200000000, -0.0000025600000000, -0.0030474400000000 ] - [ -0.0023142800000000, -0.0001038800000000, -0.0029330500000000 ] - [ 0.0009818300000000, -0.0007091000000000, -0.0012690800000000 ] - [ 0.0011871500000000, -0.0018822800000000, -0.0030410400000000 ] - [ 0.0011087200000000, -0.0021303900000000, -0.0030462100000000 ] - [ 0.0011096500000000, -0.0021145400000000, -0.0029581900000000 ] - [ -0.0011029400000000, -0.0021982800000000, -0.0027223900000000 ] - [ -0.0012426600000000, -0.0020504300000000, -0.0026680400000000 ] - [ -0.0009990900000000, -0.0019224000000000, -0.0024364000000000 ] - [ -0.0011542500000000, -0.0019909000000000, -0.0029273600000000 ] - [ 0.0023835800000000, 0.0004081300000000, -0.0025430400000000 ] - [ 0.0047737500000000, 0.0010156100000000, -0.0022511800000000 ] - [ 0.0037195300000000, 0.0004555400000000, -0.0021176300000000 ] - [ 0.0034095100000000, 0.0005556600000000, -0.0022074500000000 ] - [ 0.0012716000000000, 0.0035062800000000, -0.0014222800000000 ] - [ 0.0012298200000000, 0.0032096400000000, -0.0016947700000000 ] - [ 0.0012434500000000, 0.0034285300000000, -0.0015660700000000 ] - [ 0.0013734800000000, 0.0033126300000000, -0.0016747500000000 ] - [ 0.0005804900000000, -0.0027522200000000, -0.0048319600000000 ] - [ 0.0020669000000000, -0.0024452100000000, -0.0024791600000000 ] - [ 0.0014828500000000, -0.0022217900000000, -0.0027149100000000 ] - [ 0.0019497000000000, -0.0029886900000000, -0.0025775700000000 ] - [ -0.0022846300000000, 0.0027727700000000, -0.0011626000000000 ] - [ -0.0022208500000000, 0.0027883300000000, -0.0016058800000000 ] - [ -0.0022486000000000, 0.0027262200000000, -0.0016143000000000 ] - [ -0.0021864600000000, 0.0027380100000000, -0.0016217800000000 ] - [ -0.0016230100000000, -0.0028217600000000, -0.0025713200000000 ] - [ -0.0010481800000000, -0.0029916000000000, -0.0024182100000000 ] - [ -0.0019053100000000, -0.0026712200000000, -0.0025232800000000 ] - [ 0.0009915500000000, -0.0027980200000000, -0.0029728200000000 ] - [ -0.0035617200000000, -0.0005071200000000, -0.0018081800000000 ] - [ -0.0017595800000000, -0.0007237100000000, 0.0005087100000000 ] - [ -0.0034029800000000, -0.0005293100000000, -0.0018837400000000 ] - [ -0.0035836300000000, -0.0003557900000000, -0.0017760100000000 ]- atom: 49 displacement: [ 0.0100000000000000, -0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0092314100000000, 0.0134001700000000, -0.0026252900000000 ] - [ -0.0008616100000000, 0.0009570000000000, -0.0011194000000000 ] - [ 0.0002351200000000, 0.0014341800000000, -0.0002111300000000 ] - [ 0.0004786800000000, 0.0004066000000000, -0.0008035000000000 ] - [ -0.0010006600000000, 0.0008747000000000, -0.0032809800000000 ] - [ -0.0016612500000000, 0.0019638600000000, -0.0005737400000000 ] - [ -0.0009692400000000, 0.0005929800000000, -0.0009519200000000 ] - [ -0.0007177300000000, 0.0008553700000000, -0.0006094300000000 ] - [ 0.0008838000000000, 0.0007489100000000, -0.0005105800000000 ] - [ 0.0005130500000000, -0.0030484000000000, -0.0010604800000000 ] - [ 0.0033584600000000, -0.0012145000000000, -0.0006107200000000 ] - [ 0.0009454200000000, 0.0006951200000000, -0.0007792200000000 ] - [ -0.0010686500000000, -0.0002612500000000, -0.0005517200000000 ] - [ -0.0012320000000000, -0.0003550500000000, -0.0010465800000000 ] - [ -0.0011493400000000, -0.0004068400000000, -0.0007394900000000 ] - [ -0.0013803600000000, -0.0004204700000000, -0.0007105300000000 ] - [ 0.0013019200000000, -0.0005557200000000, -0.0011974500000000 ] - [ 0.0007760200000000, -0.0008942300000000, -0.0006210700000000 ] - [ 0.0009150400000000, -0.0007451700000000, -0.0006678400000000 ] - [ 0.0007148500000000, -0.0011982300000000, -0.0006317400000000 ] - [ -0.0001826100000000, -0.0011907000000000, -0.0006980500000000 ] - [ -0.0003458000000000, -0.0012358500000000, -0.0006580300000000 ] - [ -0.0002847000000000, -0.0012555100000000, -0.0007132200000000 ] - [ -0.0003545700000000, -0.0012688700000000, -0.0007373100000000 ] - [ 0.0059582700000000, 0.0012340700000000, 0.0038987200000000 ] - [ -0.0000304800000000, 0.0003419200000000, 0.0007186300000000 ] - [ 0.0007850900000000, 0.0002606300000000, 0.0007375800000000 ] - [ 0.0002657200000000, -0.0001796200000000, 0.0006999000000000 ] - [ 0.0491311000000000, -0.0046440500000000, -0.0034849100000000 ] - [ -0.0015176200000000, 0.0027286000000000, 0.0007251800000000 ] - [ 0.0005760200000000, 0.0005030900000000, 0.0005425900000000 ] - [ -0.0000634600000000, 0.0005697200000000, 0.0004264800000000 ] - [ 0.0010751700000000, -0.0003797700000000, 0.0006775200000000 ] - [ 0.0005295600000000, -0.0006138800000000, 0.0007938400000000 ] - [ 0.0007535500000000, -0.0009095400000000, 0.0012515600000000 ] - [ 0.0001544900000000, -0.0005590000000000, 0.0004019200000000 ] - [ -0.0004194800000000, 0.0009256400000000, 0.0004098200000000 ] - [ -0.0012499300000000, -0.0006267300000000, 0.0010396400000000 ] - [ -0.0002457200000000, 0.0003216300000000, 0.0001978400000000 ] - [ -0.0009536700000000, 0.0007922600000000, 0.0006188300000000 ] - [ -0.0001648700000000, -0.0008115900000000, 0.0007050600000000 ] - [ -0.0001573700000000, -0.0007339600000000, 0.0006029600000000 ] - [ -0.0001815700000000, -0.0008862800000000, 0.0006859200000000 ] - [ -0.0001689000000000, -0.0008511000000000, 0.0007751000000000 ] - [ -0.0007183400000000, -0.0002555400000000, 0.0002518800000000 ] - [ -0.0008863300000000, -0.0001480000000000, 0.0008133400000000 ] - [ -0.0008365100000000, -0.0002303500000000, 0.0005958300000000 ] - [ -0.0006779500000000, -0.0004673900000000, 0.0007686200000000 ] - [ -0.0787244400000000, -0.0157941700000000, 0.0106732500000000 ] - [ -0.0012651700000000, -0.0023931800000000, 0.0054377000000000 ] - [ -0.0018654800000000, -0.0026311700000000, 0.0052946200000000 ] - [ -0.0013062800000000, -0.0022875100000000, 0.0054493400000000 ] - [ 0.0036102700000000, -0.0029077400000000, 0.0020139600000000 ] - [ 0.0014909900000000, -0.0030860800000000, 0.0059159600000000 ] - [ 0.0011836800000000, -0.0025767000000000, 0.0054842200000000 ] - [ 0.0012395100000000, -0.0025870400000000, 0.0055233600000000 ] - [ -0.0030707900000000, 0.0004465800000000, 0.0054004200000000 ] - [ -0.0029377900000000, 0.0001967800000000, 0.0053936000000000 ] - [ -0.0033157000000000, -0.0010787500000000, 0.0036134500000000 ] - [ -0.0023662700000000, 0.0005021900000000, 0.0056133000000000 ] - [ 0.0028772300000000, -0.0002866700000000, 0.0054625400000000 ] - [ 0.0031498700000000, 0.0000590000000000, 0.0051976600000000 ] - [ 0.0027424900000000, -0.0001351000000000, 0.0054826300000000 ] - [ 0.0031370300000000, -0.0003653300000000, 0.0054702500000000 ] - [ -0.0012201300000000, 0.0026521300000000, 0.0053405200000000 ] - [ -0.0013549800000000, 0.0025046200000000, 0.0056914900000000 ] - [ -0.0011924800000000, 0.0028662500000000, 0.0054923500000000 ] - [ -0.0013463500000000, 0.0025410500000000, 0.0051983700000000 ] - [ 0.0016259100000000, 0.0024045700000000, 0.0054076500000000 ] - [ 0.0018057600000000, 0.0024672600000000, 0.0054777700000000 ] - [ 0.0017102100000000, 0.0024309500000000, 0.0054429700000000 ] - [ 0.0017182100000000, 0.0025267100000000, 0.0054140200000000 ] - [ 0.0014378800000000, 0.0018235500000000, -0.0034191200000000 ] - [ 0.0069484500000000, 0.0039703700000000, 0.0030611300000000 ] - [ 0.0011748100000000, 0.0024663200000000, -0.0031712600000000 ] - [ 0.0010409900000000, 0.0017834700000000, -0.0034013900000000 ] - [ -0.0011040000000000, 0.0018832300000000, -0.0032089200000000 ] - [ -0.0004645100000000, 0.0021585300000000, -0.0035497200000000 ] - [ 0.0005613000000000, 0.0000303300000000, -0.0035819100000000 ] - [ -0.0006981800000000, 0.0016489900000000, -0.0035845300000000 ] - [ 0.0018204500000000, 0.0000480600000000, -0.0032883100000000 ] - [ 0.0024283300000000, -0.0000394000000000, -0.0034094400000000 ] - [ 0.0021825400000000, -0.0000281300000000, -0.0033681000000000 ] - [ 0.0022357400000000, 0.0000696400000000, -0.0033982400000000 ] - [ -0.0024956600000000, 0.0000649100000000, -0.0026200800000000 ] - [ -0.0017919500000000, -0.0003153900000000, -0.0035926000000000 ] - [ -0.0021543900000000, -0.0000443800000000, -0.0032345300000000 ] - [ -0.0023343200000000, 0.0002173900000000, -0.0035240300000000 ] - [ 0.0010529100000000, -0.0018836400000000, -0.0033986500000000 ] - [ 0.0011525300000000, -0.0018988200000000, -0.0033632300000000 ] - [ 0.0009615900000000, -0.0020230400000000, -0.0034536300000000 ] - [ 0.0011102900000000, -0.0018398700000000, -0.0033718700000000 ] - [ -0.0011099200000000, -0.0019736400000000, -0.0035500300000000 ] - [ -0.0010369100000000, -0.0018789000000000, -0.0032265100000000 ] - [ -0.0011589800000000, -0.0019212500000000, -0.0033615600000000 ] - [ -0.0009926200000000, -0.0018356700000000, -0.0033839100000000 ] - [ 0.0049910800000000, 0.0012321000000000, -0.0018955500000000 ] - [ 0.0092434200000000, 0.0037667500000000, -0.0000592300000000 ] - [ 0.0029704100000000, 0.0012533900000000, -0.0019937500000000 ] - [ 0.0040082200000000, 0.0003013700000000, -0.0019167100000000 ] - [ 0.0011080100000000, 0.0031633900000000, -0.0020115500000000 ] - [ 0.0015098100000000, 0.0034057300000000, -0.0020803900000000 ] - [ 0.0009928100000000, 0.0029014100000000, -0.0021612700000000 ] - [ 0.0014563000000000, 0.0033008000000000, -0.0015111100000000 ] - [ 0.0000408900000000, 0.0022246300000000, -0.0051311100000000 ] - [ 0.0022868900000000, -0.0028313900000000, -0.0019258900000000 ] - [ 0.0021811600000000, -0.0027809500000000, -0.0020683500000000 ] - [ 0.0022899200000000, -0.0019607700000000, -0.0020470100000000 ] - [ -0.0021719300000000, 0.0025944600000000, -0.0019709500000000 ] - [ -0.0021046100000000, 0.0026702300000000, -0.0020831300000000 ] - [ -0.0021703300000000, 0.0026638100000000, -0.0020660800000000 ] - [ -0.0021379500000000, 0.0027698900000000, -0.0019557100000000 ] - [ -0.0017362700000000, -0.0026678900000000, -0.0025630800000000 ] - [ -0.0011683500000000, -0.0032476000000000, -0.0020276000000000 ] - [ -0.0011682200000000, -0.0031426000000000, -0.0021680200000000 ] - [ -0.0011095300000000, -0.0028251400000000, -0.0013309300000000 ] - [ -0.0032929600000000, -0.0005589700000000, -0.0020900900000000 ] - [ -0.0035042300000000, -0.0004964400000000, -0.0020059900000000 ] - [ -0.0033287500000000, -0.0004292000000000, -0.0021080600000000 ] - [ -0.0033794400000000, -0.0005172000000000, -0.0020638300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000001149836, 0.0000000000000000 ] forces: - [ -0.0087567000000000, -0.0107853600000000, 0.0011917900000000 ] - [ 0.0013910400000000, 0.0014842500000000, -0.0003034000000000 ] - [ 0.0002904000000000, 0.0009922100000000, -0.0012130600000000 ] - [ 0.0000525500000000, 0.0020321700000000, -0.0006237700000000 ] - [ -0.0008508900000000, 0.0007526700000000, 0.0018431500000000 ] - [ -0.0001958100000000, -0.0003332100000000, -0.0008732300000000 ] - [ -0.0008866900000000, 0.0010324000000000, -0.0004823700000000 ] - [ -0.0011336500000000, 0.0007697500000000, -0.0008328900000000 ] - [ 0.0014629200000000, 0.0000169400000000, -0.0009269700000000 ] - [ 0.0018226500000000, 0.0038253000000000, -0.0003848500000000 ] - [ -0.0010365800000000, 0.0019885700000000, -0.0008376400000000 ] - [ 0.0013956700000000, 0.0000661300000000, -0.0006624700000000 ] - [ -0.0012677100000000, -0.0005004600000000, -0.0008889500000000 ] - [ -0.0011046500000000, -0.0004067700000000, -0.0003944300000000 ] - [ -0.0011879400000000, -0.0003569200000000, -0.0007074500000000 ] - [ -0.0009581800000000, -0.0003413100000000, -0.0007296000000000 ] - [ 0.0005478600000000, -0.0010722000000000, -0.0002352500000000 ] - [ 0.0010797700000000, -0.0007281700000000, -0.0008145700000000 ] - [ 0.0009397000000000, -0.0008811700000000, -0.0007679600000000 ] - [ 0.0011393700000000, -0.0004259900000000, -0.0008057100000000 ] - [ -0.0003398100000000, -0.0012433200000000, -0.0007331800000000 ] - [ -0.0001764900000000, -0.0011996900000000, -0.0007729700000000 ] - [ -0.0002367600000000, -0.0011783900000000, -0.0007172400000000 ] - [ -0.0001683700000000, -0.0011662200000000, -0.0006936300000000 ] - [ -0.0043626500000000, -0.0007610900000000, -0.0025937700000000 ] - [ 0.0016201300000000, 0.0001438200000000, 0.0005827300000000 ] - [ 0.0008007400000000, 0.0002273700000000, 0.0005666100000000 ] - [ 0.0013250200000000, 0.0006703500000000, 0.0006020900000000 ] - [ -0.0510296500000000, 0.0064040700000000, 0.0050845300000000 ] - [ 0.0018905900000000, -0.0011076800000000, 0.0005736400000000 ] - [ -0.0002160200000000, 0.0011204400000000, 0.0007621000000000 ] - [ 0.0004439300000000, 0.0010586600000000, 0.0008725000000000 ] - [ 0.0001432400000000, -0.0007534800000000, 0.0006218700000000 ] - [ 0.0006928800000000, -0.0005184000000000, 0.0005053900000000 ] - [ 0.0004659000000000, -0.0002220900000000, 0.0000390300000000 ] - [ 0.0010692100000000, -0.0005738300000000, 0.0008995500000000 ] - [ -0.0008063400000000, 0.0002083500000000, 0.0008959200000000 ] - [ 0.0000281800000000, 0.0017551400000000, 0.0002554100000000 ] - [ -0.0009747500000000, 0.0008099300000000, 0.0011132900000000 ] - [ -0.0002656400000000, 0.0003432900000000, 0.0006790700000000 ] - [ -0.0002048800000000, -0.0008048100000000, 0.0005932200000000 ] - [ -0.0002130500000000, -0.0008831700000000, 0.0006980700000000 ] - [ -0.0001880400000000, -0.0007300000000000, 0.0006142500000000 ] - [ -0.0002009900000000, -0.0007651900000000, 0.0005223100000000 ] - [ -0.0008687500000000, -0.0002340200000000, 0.0010457400000000 ] - [ -0.0007021700000000, -0.0003409200000000, 0.0004862400000000 ] - [ -0.0007516800000000, -0.0002571800000000, 0.0007039800000000 ] - [ -0.0009072600000000, -0.0000232700000000, 0.0005307500000000 ] - [ 0.0776891000000000, 0.0106386100000000, -0.0000693200000000 ] - [ -0.0021280600000000, -0.0024884100000000, 0.0054777800000000 ] - [ -0.0015272100000000, -0.0022505100000000, 0.0056159300000000 ] - [ -0.0020869700000000, -0.0025943000000000, 0.0054666600000000 ] - [ -0.0010941900000000, -0.0024523600000000, 0.0089330500000000 ] - [ 0.0010160800000000, -0.0022754900000000, 0.0049934400000000 ] - [ 0.0013270100000000, -0.0027869900000000, 0.0054350200000000 ] - [ 0.0012673800000000, -0.0027764600000000, 0.0053867000000000 ] - [ -0.0028223300000000, 0.0000548000000000, 0.0055081700000000 ] - [ -0.0029658100000000, 0.0003085600000000, 0.0055149400000000 ] - [ -0.0026024000000000, 0.0015948500000000, 0.0073217200000000 ] - [ -0.0035356100000000, 0.0000000600000000, 0.0052971600000000 ] - [ 0.0030226000000000, -0.0002203700000000, 0.0054485600000000 ] - [ 0.0027473000000000, -0.0005623200000000, 0.0057120300000000 ] - [ 0.0031536800000000, -0.0003695200000000, 0.0054289800000000 ] - [ 0.0027603300000000, -0.0001414800000000, 0.0054408100000000 ] - [ -0.0012867800000000, 0.0027088600000000, 0.0055726000000000 ] - [ -0.0011505500000000, 0.0028582700000000, 0.0052187900000000 ] - [ -0.0013137500000000, 0.0024948000000000, 0.0054174200000000 ] - [ -0.0011605300000000, 0.0028217700000000, 0.0057158900000000 ] - [ 0.0017663300000000, 0.0024724300000000, 0.0055087300000000 ] - [ 0.0015884400000000, 0.0024103400000000, 0.0054350200000000 ] - [ 0.0016823500000000, 0.0024458100000000, 0.0054725300000000 ] - [ 0.0016757600000000, 0.0023500100000000, 0.0055000900000000 ] - [ 0.0007566800000000, 0.0019881000000000, -0.0032977800000000 ] - [ -0.0048093600000000, -0.0001635200000000, -0.0098664800000000 ] - [ 0.0010232500000000, 0.0013438100000000, -0.0035465800000000 ] - [ 0.0011603700000000, 0.0020296500000000, -0.0033195200000000 ] - [ -0.0010977300000000, 0.0018931600000000, -0.0035245300000000 ] - [ -0.0017311500000000, 0.0016415900000000, -0.0031810400000000 ] - [ -0.0027155200000000, 0.0037385600000000, -0.0031483000000000 ] - [ -0.0015221300000000, 0.0021482000000000, -0.0031394200000000 ] - [ 0.0025731800000000, -0.0000518000000000, -0.0034343500000000 ] - [ 0.0019606200000000, 0.0000369200000000, -0.0033190200000000 ] - [ 0.0022081200000000, 0.0000244600000000, -0.0033591800000000 ] - [ 0.0021545300000000, -0.0000736400000000, -0.0033282000000000 ] - [ -0.0018945000000000, -0.0000609200000000, -0.0041091100000000 ] - [ -0.0025958500000000, 0.0003176200000000, -0.0031349500000000 ] - [ -0.0022334500000000, 0.0000468500000000, -0.0034961000000000 ] - [ -0.0020563700000000, -0.0002137800000000, -0.0032031400000000 ] - [ 0.0011354500000000, -0.0019177200000000, -0.0033317600000000 ] - [ 0.0010328100000000, -0.0019054600000000, -0.0033660600000000 ] - [ 0.0012263700000000, -0.0017778100000000, -0.0032766600000000 ] - [ 0.0010770100000000, -0.0019629900000000, -0.0033569100000000 ] - [ -0.0010882300000000, -0.0018373100000000, -0.0031696600000000 ] - [ -0.0011603300000000, -0.0019335500000000, -0.0034915100000000 ] - [ -0.0010423400000000, -0.0018909900000000, -0.0033531000000000 ] - [ -0.0012055800000000, -0.0019766100000000, -0.0033343300000000 ] - [ 0.0017623900000000, -0.0001866800000000, -0.0021594900000000 ] - [ -0.0023846300000000, -0.0026785800000000, -0.0039761300000000 ] - [ 0.0038341000000000, -0.0002258900000000, -0.0020632200000000 ] - [ 0.0027921300000000, 0.0007385100000000, -0.0021408500000000 ] - [ 0.0013948500000000, 0.0032603400000000, -0.0020309200000000 ] - [ 0.0009920600000000, 0.0030158800000000, -0.0019620700000000 ] - [ 0.0015115200000000, 0.0035220500000000, -0.0018805300000000 ] - [ 0.0010450800000000, 0.0031206400000000, -0.0025313500000000 ] - [ 0.0042264700000000, -0.0076190200000000, 0.0011025000000000 ] - [ 0.0020136100000000, -0.0025261500000000, -0.0021300700000000 ] - [ 0.0021188000000000, -0.0025731300000000, -0.0019901900000000 ] - [ 0.0020111200000000, -0.0033955800000000, -0.0020086300000000 ] - [ -0.0021262300000000, 0.0027638900000000, -0.0020826500000000 ] - [ -0.0021925700000000, 0.0026866100000000, -0.0019734100000000 ] - [ -0.0021293300000000, 0.0026913300000000, -0.0019897100000000 ] - [ -0.0021609600000000, 0.0025856500000000, -0.0020998300000000 ] - [ -0.0007646700000000, -0.0037529400000000, -0.0014774000000000 ] - [ -0.0013360400000000, -0.0031727100000000, -0.0020151900000000 ] - [ -0.0013362600000000, -0.0032805300000000, -0.0018722700000000 ] - [ -0.0013927700000000, -0.0035994600000000, -0.0027174900000000 ] - [ -0.0035020000000000, -0.0004828900000000, -0.0019643500000000 ] - [ -0.0032871100000000, -0.0005465900000000, -0.0020499900000000 ] - [ -0.0034643300000000, -0.0006108900000000, -0.0019472900000000 ] - [ -0.0034129000000000, -0.0005251200000000, -0.0019923300000000 ]- atom: 49 displacement: [ -0.0049999999047576, 0.0086602540928326, 0.0000000000000000 ] forces: - [ 0.0094930500000000, 0.0479744300000000, -0.0050671700000000 ] - [ 0.0010615400000000, 0.0014546700000000, -0.0002617100000000 ] - [ 0.0000037300000000, 0.0012215000000000, -0.0008029000000000 ] - [ 0.0007889500000000, 0.0002661500000000, -0.0008357900000000 ] - [ -0.0009529900000000, 0.0007356300000000, 0.0000119800000000 ] - [ -0.0009076000000000, 0.0009315300000000, -0.0011865900000000 ] - [ -0.0007696800000000, 0.0004714900000000, -0.0006510400000000 ] - [ -0.0009594000000000, 0.0007702500000000, -0.0008068700000000 ] - [ 0.0023616200000000, 0.0006234200000000, -0.0005428600000000 ] - [ 0.0010305500000000, 0.0013685800000000, -0.0010334600000000 ] - [ 0.0014891500000000, 0.0000957300000000, -0.0003942500000000 ] - [ 0.0010483300000000, 0.0002850500000000, -0.0007449400000000 ] - [ -0.0012052300000000, -0.0004006300000000, -0.0009039600000000 ] - [ -0.0011431000000000, -0.0004021800000000, -0.0006364800000000 ] - [ -0.0011487100000000, -0.0002406300000000, -0.0006203100000000 ] - [ -0.0010636900000000, -0.0004003500000000, -0.0006631900000000 ] - [ 0.0007051600000000, -0.0009381500000000, -0.0006885900000000 ] - [ 0.0009707000000000, -0.0003824200000000, -0.0008355700000000 ] - [ 0.0010750900000000, -0.0010271200000000, -0.0007387800000000 ] - [ 0.0009102400000000, -0.0008783100000000, -0.0006898400000000 ] - [ -0.0003040600000000, -0.0011679000000000, -0.0007562200000000 ] - [ -0.0002174200000000, -0.0012371100000000, -0.0007463300000000 ] - [ -0.0001977000000000, -0.0012118700000000, -0.0007693700000000 ] - [ -0.0002593000000000, -0.0012499700000000, -0.0007319000000000 ] - [ -0.0009888400000000, 0.0025547800000000, -0.0047482400000000 ] - [ 0.0010680600000000, 0.0002040100000000, 0.0006921000000000 ] - [ 0.0008883400000000, -0.0000016800000000, 0.0007313900000000 ] - [ 0.0005930500000000, 0.0000801100000000, 0.0006440500000000 ] - [ -0.0324542400000000, 0.0080118800000000, 0.0040331000000000 ] - [ 0.0006171800000000, 0.0000363900000000, 0.0008107100000000 ] - [ 0.0004820800000000, 0.0007297300000000, 0.0006867900000000 ] - [ -0.0014047900000000, -0.0006322900000000, 0.0011584900000000 ] - [ 0.0006921500000000, -0.0006212900000000, 0.0007434500000000 ] - [ 0.0005594500000000, -0.0005824400000000, 0.0007022700000000 ] - [ 0.0003707500000000, -0.0000172300000000, -0.0006438500000000 ] - [ 0.0007480300000000, -0.0006104300000000, 0.0006892900000000 ] - [ -0.0005549900000000, 0.0004095200000000, 0.0005109600000000 ] - [ -0.0004426300000000, 0.0009974300000000, 0.0014990200000000 ] - [ -0.0006889100000000, 0.0008408000000000, -0.0003867400000000 ] - [ -0.0004974700000000, 0.0004709300000000, 0.0006083400000000 ] - [ -0.0002012200000000, -0.0007764800000000, 0.0007009700000000 ] - [ -0.0001782400000000, -0.0008042100000000, 0.0005934000000000 ] - [ -0.0001813500000000, -0.0008036300000000, 0.0006060000000000 ] - [ -0.0001695800000000, -0.0007578900000000, 0.0004363400000000 ] - [ -0.0008166000000000, -0.0001954400000000, 0.0007190700000000 ] - [ -0.0007472300000000, -0.0002661100000000, 0.0005368900000000 ] - [ -0.0007652800000000, -0.0002842400000000, 0.0006025100000000 ] - [ -0.0008880900000000, -0.0001698300000000, 0.0006381000000000 ] - [ 0.0258769500000000, -0.0669513500000000, 0.0116836400000000 ] - [ -0.0018686500000000, -0.0023239300000000, 0.0054115100000000 ] - [ -0.0017659700000000, -0.0022323800000000, 0.0055025100000000 ] - [ -0.0017574500000000, -0.0021151400000000, 0.0054250100000000 ] - [ 0.0004255700000000, -0.0037367200000000, 0.0066363300000000 ] - [ 0.0012405500000000, -0.0025449600000000, 0.0054161400000000 ] - [ 0.0011943400000000, -0.0026865900000000, 0.0053225700000000 ] - [ 0.0014703700000000, -0.0022117600000000, 0.0059873000000000 ] - [ -0.0031616900000000, 0.0003931100000000, 0.0053627000000000 ] - [ -0.0028054900000000, 0.0002411300000000, 0.0054617100000000 ] - [ -0.0044719400000000, 0.0020855400000000, 0.0094520200000000 ] - [ -0.0031428100000000, 0.0001173500000000, 0.0053962000000000 ] - [ 0.0028949700000000, -0.0002331500000000, 0.0054672200000000 ] - [ 0.0028921800000000, -0.0003884200000000, 0.0055921500000000 ] - [ 0.0030246800000000, -0.0003241000000000, 0.0054875500000000 ] - [ 0.0028951300000000, -0.0002117900000000, 0.0054670500000000 ] - [ -0.0012439400000000, 0.0025896800000000, 0.0053955800000000 ] - [ -0.0012258800000000, 0.0026501400000000, 0.0054119800000000 ] - [ -0.0012581800000000, 0.0026700700000000, 0.0054343500000000 ] - [ -0.0011082400000000, 0.0030099000000000, 0.0059583000000000 ] - [ 0.0016977100000000, 0.0024152700000000, 0.0054682200000000 ] - [ 0.0016545700000000, 0.0024228800000000, 0.0054702600000000 ] - [ 0.0016802100000000, 0.0024401900000000, 0.0054811400000000 ] - [ 0.0017512900000000, 0.0024289700000000, 0.0055412200000000 ] - [ 0.0008310200000000, 0.0018770000000000, -0.0035430700000000 ] - [ -0.0003054700000000, -0.0005863400000000, -0.0047610400000000 ] - [ 0.0012070000000000, 0.0019371000000000, -0.0035714400000000 ] - [ 0.0010865000000000, 0.0020086800000000, -0.0033392100000000 ] - [ 0.0010363400000000, 0.0067408200000000, -0.0033181300000000 ] - [ -0.0014854200000000, 0.0021773900000000, -0.0033137700000000 ] - [ -0.0025167500000000, 0.0031331300000000, -0.0033329800000000 ] - [ 0.0004299500000000, 0.0033633200000000, -0.0039947900000000 ] - [ 0.0024022100000000, -0.0001231000000000, -0.0031985300000000 ] - [ 0.0020451000000000, -0.0000514200000000, -0.0033712200000000 ] - [ 0.0020831100000000, 0.0000996200000000, -0.0034203700000000 ] - [ 0.0022425100000000, 0.0000054600000000, -0.0033837800000000 ] - [ -0.0019957200000000, -0.0001660900000000, -0.0033254300000000 ] - [ -0.0023017700000000, 0.0000035600000000, -0.0032091200000000 ] - [ -0.0022207600000000, 0.0000564600000000, -0.0033385000000000 ] - [ -0.0022132700000000, 0.0000220400000000, -0.0034718200000000 ] - [ 0.0011260600000000, -0.0019464000000000, -0.0033322600000000 ] - [ 0.0010873900000000, -0.0018784600000000, -0.0033487800000000 ] - [ 0.0010564800000000, -0.0018559800000000, -0.0033464700000000 ] - [ 0.0010922700000000, -0.0018977300000000, -0.0033639200000000 ] - [ -0.0011316400000000, -0.0019064600000000, -0.0032516900000000 ] - [ -0.0010984200000000, -0.0019186400000000, -0.0033536800000000 ] - [ -0.0010822200000000, -0.0018879500000000, -0.0034476700000000 ] - [ -0.0011339800000000, -0.0019108300000000, -0.0033332700000000 ] - [ 0.0018554800000000, 0.0001865100000000, -0.0020533700000000 ] - [ 0.0016079900000000, -0.0005908500000000, -0.0029110600000000 ] - [ 0.0030996200000000, 0.0025747300000000, -0.0020520900000000 ] - [ 0.0031664700000000, 0.0010909800000000, -0.0020099500000000 ] - [ 0.0012574900000000, 0.0031350600000000, -0.0021965900000000 ] - [ 0.0012920600000000, 0.0032704700000000, -0.0021108900000000 ] - [ 0.0012118200000000, 0.0031446700000000, -0.0017955300000000 ] - [ 0.0011828600000000, 0.0032075900000000, -0.0021680700000000 ] - [ 0.0048912200000000, -0.0008318100000000, -0.0043751900000000 ] - [ 0.0021488800000000, -0.0026988700000000, -0.0020833800000000 ] - [ 0.0020062800000000, -0.0024724500000000, -0.0022030700000000 ] - [ 0.0020527800000000, -0.0025511700000000, -0.0020087100000000 ] - [ -0.0021507100000000, 0.0026363700000000, -0.0020050600000000 ] - [ -0.0021774000000000, 0.0026699600000000, -0.0020034400000000 ] - [ -0.0021613700000000, 0.0027135800000000, -0.0019494400000000 ] - [ -0.0021541300000000, 0.0026968400000000, -0.0020365600000000 ] - [ -0.0012958300000000, -0.0031917300000000, -0.0020473100000000 ] - [ -0.0012068800000000, -0.0031384700000000, -0.0020591300000000 ] - [ -0.0017131900000000, -0.0036283000000000, -0.0017215700000000 ] - [ -0.0012665000000000, -0.0033344700000000, -0.0022735500000000 ] - [ -0.0034016800000000, -0.0006192600000000, -0.0019922400000000 ] - [ -0.0033561600000000, -0.0005471100000000, -0.0019819700000000 ] - [ -0.0033834200000000, -0.0005133900000000, -0.0020186600000000 ] - [ -0.0034832900000000, -0.0004822000000000, -0.0019731400000000 ]- atom: 49 displacement: [ 0.0049999999047576, -0.0086602540928326, 0.0000000000000000 ] forces: - [ -0.0083576300000000, -0.0445901700000000, 0.0035401600000000 ] - [ -0.0005410300000000, 0.0009885800000000, -0.0011498600000000 ] - [ 0.0005287800000000, 0.0012065700000000, -0.0006210200000000 ] - [ -0.0002772900000000, 0.0021705200000000, -0.0005908900000000 ] - [ -0.0009120900000000, 0.0008859500000000, -0.0014332200000000 ] - [ -0.0009523000000000, 0.0007007000000000, -0.0002544800000000 ] - [ -0.0010893100000000, 0.0011421800000000, -0.0007757100000000 ] - [ -0.0008968100000000, 0.0008490400000000, -0.0006140900000000 ] - [ -0.0000246300000000, 0.0001483900000000, -0.0008896500000000 ] - [ 0.0012994400000000, -0.0006130800000000, -0.0004046100000000 ] - [ 0.0008394100000000, 0.0006761600000000, -0.0010413300000000 ] - [ 0.0012925500000000, 0.0004791300000000, -0.0006906400000000 ] - [ -0.0011309900000000, -0.0003694100000000, -0.0005310800000000 ] - [ -0.0011914100000000, -0.0003727300000000, -0.0007921800000000 ] - [ -0.0011920600000000, -0.0005232400000000, -0.0008144400000000 ] - [ -0.0012708100000000, -0.0003695200000000, -0.0007693900000000 ] - [ 0.0011508300000000, -0.0006906500000000, -0.0007421000000000 ] - [ 0.0008879400000000, -0.0012414900000000, -0.0005929000000000 ] - [ 0.0007821000000000, -0.0005967900000000, -0.0006903400000000 ] - [ 0.0009473700000000, -0.0007471100000000, -0.0007371500000000 ] - [ -0.0002106000000000, -0.0012680400000000, -0.0006667000000000 ] - [ -0.0003082200000000, -0.0012012700000000, -0.0006755400000000 ] - [ -0.0003161400000000, -0.0012250500000000, -0.0006532300000000 ] - [ -0.0002615600000000, -0.0011884900000000, -0.0006924400000000 ] - [ 0.0026003300000000, -0.0021056500000000, 0.0060742800000000 ] - [ 0.0005086700000000, 0.0002789500000000, 0.0006120500000000 ] - [ 0.0006944300000000, 0.0004886000000000, 0.0005738300000000 ] - [ 0.0009871200000000, 0.0004048300000000, 0.0006584600000000 ] - [ 0.0322649500000000, -0.0065419900000000, -0.0026321400000000 ] - [ -0.0002412100000000, 0.0015835700000000, 0.0004858200000000 ] - [ -0.0001159000000000, 0.0008728500000000, 0.0006171600000000 ] - [ 0.0017601700000000, 0.0022350300000000, 0.0001517300000000 ] - [ 0.0005236900000000, -0.0005068400000000, 0.0005557800000000 ] - [ 0.0006559900000000, -0.0005482300000000, 0.0005997700000000 ] - [ 0.0008496000000000, -0.0011182600000000, 0.0019453100000000 ] - [ 0.0004645700000000, -0.0005180900000000, 0.0006123700000000 ] - [ -0.0006610500000000, 0.0007218200000000, 0.0008016000000000 ] - [ -0.0007759400000000, 0.0001316900000000, -0.0001924500000000 ] - [ -0.0005210500000000, 0.0002922900000000, 0.0016813800000000 ] - [ -0.0007185700000000, 0.0006615000000000, 0.0006890500000000 ] - [ -0.0001693300000000, -0.0008356200000000, 0.0005965300000000 ] - [ -0.0001877000000000, -0.0008058300000000, 0.0007045600000000 ] - [ -0.0001921400000000, -0.0008054300000000, 0.0006951000000000 ] - [ -0.0001998000000000, -0.0008523000000000, 0.0008657700000000 ] - [ -0.0007620400000000, -0.0002890400000000, 0.0005799100000000 ] - [ -0.0008349400000000, -0.0002170500000000, 0.0007633900000000 ] - [ -0.0008175900000000, -0.0002046700000000, 0.0006989300000000 ] - [ -0.0006963300000000, -0.0003155800000000, 0.0006638600000000 ] - [ -0.0294128700000000, 0.0613175800000000, -0.0008054800000000 ] - [ -0.0015227600000000, -0.0025556500000000, 0.0054989600000000 ] - [ -0.0016188800000000, -0.0026393600000000, 0.0054069200000000 ] - [ -0.0016281600000000, -0.0027608000000000, 0.0054861400000000 ] - [ 0.0020826300000000, -0.0016224400000000, 0.0042742900000000 ] - [ 0.0012661300000000, -0.0028160200000000, 0.0054911900000000 ] - [ 0.0013151200000000, -0.0026670400000000, 0.0055909100000000 ] - [ 0.0010411300000000, -0.0031432000000000, 0.0049283800000000 ] - [ -0.0027267600000000, 0.0001086900000000, 0.0055439700000000 ] - [ -0.0030809200000000, 0.0002615400000000, 0.0054454600000000 ] - [ -0.0014310600000000, -0.0015830600000000, 0.0014335200000000 ] - [ -0.0027488800000000, 0.0003838700000000, 0.0055091100000000 ] - [ 0.0029908200000000, -0.0002703200000000, 0.0054382200000000 ] - [ 0.0030018200000000, -0.0001156900000000, 0.0053151000000000 ] - [ 0.0028713000000000, -0.0001774000000000, 0.0054223200000000 ] - [ 0.0030065700000000, -0.0002938100000000, 0.0054405000000000 ] - [ -0.0012603900000000, 0.0027633100000000, 0.0055139700000000 ] - [ -0.0012766700000000, 0.0026968800000000, 0.0054966200000000 ] - [ -0.0012433600000000, 0.0026795600000000, 0.0054748500000000 ] - [ -0.0013983300000000, 0.0023362100000000, 0.0049474000000000 ] - [ 0.0016907300000000, 0.0024588900000000, 0.0054459800000000 ] - [ 0.0017313500000000, 0.0024442200000000, 0.0054411400000000 ] - [ 0.0017103700000000, 0.0024370900000000, 0.0054307500000000 ] - [ 0.0016336100000000, 0.0024394800000000, 0.0053711200000000 ] - [ 0.0013690400000000, 0.0019373100000000, -0.0031734100000000 ] - [ 0.0025303900000000, 0.0043922100000000, -0.0019385200000000 ] - [ 0.0009933500000000, 0.0018721200000000, -0.0031524800000000 ] - [ 0.0011137900000000, 0.0017991100000000, -0.0033883200000000 ] - [ -0.0032156100000000, -0.0028507800000000, -0.0034066000000000 ] - [ -0.0007094100000000, 0.0016268600000000, -0.0034169700000000 ] - [ 0.0003661300000000, 0.0006437000000000, -0.0033975600000000 ] - [ -0.0026190100000000, 0.0004442100000000, -0.0027406300000000 ] - [ 0.0019812000000000, 0.0001215000000000, -0.0035303300000000 ] - [ 0.0023465200000000, 0.0000466900000000, -0.0033590200000000 ] - [ 0.0023046000000000, -0.0001026500000000, -0.0033103800000000 ] - [ 0.0021431400000000, -0.0000086900000000, -0.0033476500000000 ] - [ -0.0023936100000000, 0.0001718500000000, -0.0034021600000000 ] - [ -0.0020831600000000, -0.0000001400000000, -0.0035226400000000 ] - [ -0.0021745500000000, -0.0000497600000000, -0.0033929500000000 ] - [ -0.0021780400000000, -0.0000173800000000, -0.0032635600000000 ] - [ 0.0010619900000000, -0.0018570200000000, -0.0033983300000000 ] - [ 0.0010969900000000, -0.0019212600000000, -0.0033852100000000 ] - [ 0.0011314500000000, -0.0019535700000000, -0.0033855500000000 ] - [ 0.0010920500000000, -0.0019026400000000, -0.0033709200000000 ] - [ -0.0010712600000000, -0.0019090600000000, -0.0034655000000000 ] - [ -0.0011045800000000, -0.0018960500000000, -0.0033622700000000 ] - [ -0.0011176700000000, -0.0019217300000000, -0.0032733000000000 ] - [ -0.0010681300000000, -0.0019020000000000, -0.0033893400000000 ] - [ 0.0049008200000000, 0.0008803500000000, -0.0019978400000000 ] - [ 0.0051846000000000, 0.0016495300000000, -0.0011555800000000 ] - [ 0.0036971300000000, -0.0015621000000000, -0.0020089000000000 ] - [ 0.0036277700000000, -0.0000353100000000, -0.0020569100000000 ] - [ 0.0012401500000000, 0.0032967400000000, -0.0018454200000000 ] - [ 0.0012063400000000, 0.0031596600000000, -0.0019357300000000 ] - [ 0.0012807400000000, 0.0032787900000000, -0.0022560000000000 ] - [ 0.0013164400000000, 0.0032193000000000, -0.0018860400000000 ] - [ -0.0005540700000000, -0.0045381200000000, 0.0002995600000000 ] - [ 0.0021567800000000, -0.0026479300000000, -0.0019821200000000 ] - [ 0.0023012800000000, -0.0028868400000000, -0.0018486200000000 ] - [ 0.0022563300000000, -0.0028004400000000, -0.0020524400000000 ] - [ -0.0021528200000000, 0.0027114800000000, -0.0020551400000000 ] - [ -0.0021289000000000, 0.0026868900000000, -0.0020475300000000 ] - [ -0.0021453400000000, 0.0026442200000000, -0.0021123600000000 ] - [ -0.0021531500000000, 0.0026671500000000, -0.0020140600000000 ] - [ -0.0011947400000000, -0.0032314400000000, -0.0019941800000000 ] - [ -0.0012877700000000, -0.0032835700000000, -0.0019810200000000 ] - [ -0.0007783100000000, -0.0027924200000000, -0.0023304300000000 ] - [ -0.0012260700000000, -0.0030853800000000, -0.0017753400000000 ] - [ -0.0033858100000000, -0.0004279200000000, -0.0020670300000000 ] - [ -0.0034390400000000, -0.0005010700000000, -0.0020685900000000 ] - [ -0.0034074400000000, -0.0005361300000000, -0.0020340700000000 ] - [ -0.0033145300000000, -0.0005674400000000, -0.0020811200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0041133300000000, -0.0083695900000000, 0.0052651500000000 ] - [ 0.0007898600000000, 0.0015186100000000, 0.0001379200000000 ] - [ 0.0003653600000000, 0.0011971200000000, -0.0001865800000000 ] - [ 0.0000700300000000, 0.0017236200000000, -0.0001401100000000 ] - [ -0.0015876500000000, 0.0006514600000000, -0.0007016300000000 ] - [ 0.0001920500000000, -0.0009103600000000, 0.0001808400000000 ] - [ -0.0008046800000000, 0.0008031300000000, -0.0005386100000000 ] - [ -0.0009369900000000, 0.0009816700000000, -0.0003984900000000 ] - [ 0.0027251200000000, 0.0008422000000000, -0.0006565100000000 ] - [ 0.0012911500000000, -0.0022368900000000, -0.0011795400000000 ] - [ -0.0010697200000000, 0.0022622500000000, -0.0012781100000000 ] - [ 0.0014680000000000, 0.0004599700000000, -0.0010598100000000 ] - [ -0.0009988500000000, -0.0004527300000000, -0.0010131800000000 ] - [ -0.0011146100000000, -0.0004426100000000, -0.0008134800000000 ] - [ -0.0011898500000000, -0.0005586000000000, -0.0012730500000000 ] - [ -0.0007952400000000, -0.0003533300000000, -0.0007878600000000 ] - [ 0.0006278100000000, -0.0007723100000000, -0.0011912700000000 ] - [ 0.0009433100000000, -0.0006281300000000, -0.0009935000000000 ] - [ 0.0009639100000000, -0.0009238500000000, -0.0010005200000000 ] - [ 0.0010232900000000, -0.0005980600000000, -0.0010069200000000 ] - [ -0.0002333700000000, -0.0011677100000000, -0.0012295300000000 ] - [ -0.0001979100000000, -0.0011166600000000, -0.0010109500000000 ] - [ -0.0002440900000000, -0.0010874900000000, -0.0009974200000000 ] - [ -0.0002090200000000, -0.0011235100000000, -0.0009650100000000 ] - [ 0.0035159300000000, -0.0020900600000000, 0.0144813600000000 ] - [ 0.0004644200000000, 0.0004068900000000, 0.0009524900000000 ] - [ 0.0008645200000000, 0.0002920600000000, 0.0010528300000000 ] - [ 0.0009407400000000, 0.0006030000000000, 0.0009196700000000 ] - [ -0.0009770000000000, 0.0018539400000000, 0.0023403600000000 ] - [ -0.0000832500000000, 0.0011493300000000, 0.0012334100000000 ] - [ 0.0002364000000000, 0.0006906500000000, 0.0012860500000000 ] - [ -0.0008230400000000, 0.0001030000000000, 0.0015632200000000 ] - [ 0.0004177000000000, -0.0005796500000000, 0.0003559300000000 ] - [ 0.0006670000000000, -0.0005161800000000, 0.0002404000000000 ] - [ 0.0006177200000000, -0.0004274500000000, -0.0007979200000000 ] - [ 0.0004770800000000, -0.0005896500000000, 0.0001536400000000 ] - [ -0.0008927300000000, 0.0006710900000000, 0.0007699700000000 ] - [ 0.0002060300000000, 0.0022635300000000, 0.0008482800000000 ] - [ -0.0005570500000000, 0.0001193600000000, 0.0003284700000000 ] - [ -0.0005475700000000, 0.0002986000000000, 0.0007662600000000 ] - [ -0.0002127100000000, -0.0007680100000000, 0.0000752600000000 ] - [ -0.0002563500000000, -0.0007931600000000, 0.0000010600000000 ] - [ -0.0002227700000000, -0.0007855100000000, 0.0002288900000000 ] - [ -0.0002385800000000, -0.0008076600000000, -0.0000331500000000 ] - [ -0.0007490100000000, -0.0002147100000000, -0.0004264000000000 ] - [ -0.0007196200000000, -0.0002413600000000, 0.0002291700000000 ] - [ -0.0007964000000000, -0.0001743400000000, 0.0003871100000000 ] - [ -0.0008939300000000, 0.0000434600000000, 0.0003120300000000 ] - [ 0.0036969400000000, 0.0079850700000000, -0.0323022400000000 ] - [ -0.0017127200000000, -0.0025027700000000, 0.0050284700000000 ] - [ -0.0018537400000000, -0.0024814500000000, 0.0050600600000000 ] - [ -0.0017021800000000, -0.0024816300000000, 0.0050357300000000 ] - [ -0.0027641000000000, -0.0025046300000000, 0.0093474600000000 ] - [ 0.0013482300000000, -0.0027930300000000, 0.0053749800000000 ] - [ 0.0012518300000000, -0.0027467400000000, 0.0053847900000000 ] - [ 0.0013128800000000, -0.0025306900000000, 0.0055628600000000 ] - [ -0.0025276300000000, -0.0000400400000000, 0.0053749300000000 ] - [ -0.0030610400000000, 0.0001564700000000, 0.0053803900000000 ] - [ -0.0052207300000000, 0.0029045300000000, 0.0093289800000000 ] - [ -0.0023542200000000, 0.0005133100000000, 0.0055624000000000 ] - [ 0.0031258600000000, -0.0002818900000000, 0.0056695300000000 ] - [ 0.0027028300000000, -0.0006903100000000, 0.0060035100000000 ] - [ 0.0027541900000000, -0.0000869100000000, 0.0056868900000000 ] - [ 0.0029334300000000, -0.0002163600000000, 0.0056492500000000 ] - [ -0.0012435300000000, 0.0026642700000000, 0.0056714200000000 ] - [ -0.0012238400000000, 0.0026286400000000, 0.0056876300000000 ] - [ -0.0012436900000000, 0.0026548800000000, 0.0056492000000000 ] - [ -0.0011191300000000, 0.0028981100000000, 0.0060044100000000 ] - [ 0.0017435100000000, 0.0024570800000000, 0.0057459800000000 ] - [ 0.0016732000000000, 0.0024145600000000, 0.0057071200000000 ] - [ 0.0017083300000000, 0.0024204400000000, 0.0056858300000000 ] - [ 0.0017369900000000, 0.0023690600000000, 0.0058011400000000 ] - [ 0.0008449400000000, 0.0016127000000000, -0.0036156200000000 ] - [ 0.0067585700000000, 0.0041795400000000, -0.0000914600000000 ] - [ 0.0011466100000000, 0.0012638900000000, -0.0039555100000000 ] - [ 0.0009123000000000, 0.0019548700000000, -0.0036043800000000 ] - [ -0.0004397000000000, 0.0049630000000000, -0.0040940200000000 ] - [ -0.0011351000000000, 0.0020474400000000, -0.0037283400000000 ] - [ -0.0009769900000000, 0.0019699600000000, -0.0037544100000000 ] - [ -0.0013082100000000, 0.0016818300000000, -0.0040491400000000 ] - [ 0.0023296700000000, 0.0000714400000000, -0.0023209800000000 ] - [ 0.0022113700000000, -0.0000408400000000, -0.0032153900000000 ] - [ 0.0022377800000000, 0.0000113200000000, -0.0031808700000000 ] - [ 0.0021982600000000, -0.0000432400000000, -0.0031971100000000 ] - [ -0.0020970600000000, 0.0000239100000000, -0.0021949400000000 ] - [ -0.0027340300000000, 0.0004402300000000, -0.0032954000000000 ] - [ -0.0022715200000000, 0.0000412300000000, -0.0034268300000000 ] - [ -0.0021949200000000, -0.0001662900000000, -0.0033487500000000 ] - [ 0.0011241400000000, -0.0019228700000000, -0.0029604400000000 ] - [ 0.0011416900000000, -0.0019491500000000, -0.0030966200000000 ] - [ 0.0011901200000000, -0.0019415100000000, -0.0029989500000000 ] - [ 0.0011177100000000, -0.0019707400000000, -0.0030986900000000 ] - [ -0.0011437500000000, -0.0019433100000000, -0.0029509300000000 ] - [ -0.0009548900000000, -0.0019186300000000, -0.0029755400000000 ] - [ -0.0011400700000000, -0.0020558300000000, -0.0028911400000000 ] - [ -0.0012180600000000, -0.0019924700000000, -0.0031580500000000 ] - [ 0.0025588800000000, 0.0004822800000000, -0.0028355000000000 ] - [ 0.0046534700000000, 0.0007677800000000, -0.0027945500000000 ] - [ 0.0033795000000000, 0.0007474500000000, -0.0023431600000000 ] - [ 0.0032620700000000, 0.0007369500000000, -0.0022913300000000 ] - [ 0.0012762600000000, 0.0032714700000000, -0.0012410600000000 ] - [ 0.0010936100000000, 0.0030355000000000, -0.0020349600000000 ] - [ 0.0012950400000000, 0.0035628400000000, -0.0019132300000000 ] - [ 0.0013119300000000, 0.0032441900000000, -0.0020579200000000 ] - [ -0.0003078300000000, -0.0108686300000000, 0.0030024000000000 ] - [ 0.0020993400000000, -0.0027265200000000, -0.0022305800000000 ] - [ 0.0019514900000000, -0.0024353300000000, -0.0024311300000000 ] - [ 0.0021293600000000, -0.0023338300000000, -0.0022918200000000 ] - [ -0.0022028400000000, 0.0026848400000000, -0.0017003400000000 ] - [ -0.0022161300000000, 0.0027433400000000, -0.0018093600000000 ] - [ -0.0022214600000000, 0.0027598200000000, -0.0017966500000000 ] - [ -0.0021725900000000, 0.0026977700000000, -0.0018415600000000 ] - [ -0.0009227700000000, -0.0035037700000000, -0.0016793200000000 ] - [ -0.0013271100000000, -0.0032598600000000, -0.0018460000000000 ] - [ -0.0015954900000000, -0.0035554800000000, -0.0017298700000000 ] - [ -0.0011685500000000, -0.0030573400000000, -0.0016394400000000 ] - [ -0.0034951800000000, -0.0005619100000000, -0.0017037100000000 ] - [ -0.0033745700000000, -0.0005442600000000, -0.0016008800000000 ] - [ -0.0034860900000000, -0.0005769300000000, -0.0017799500000000 ] - [ -0.0034829800000000, -0.0005421900000000, -0.0017375000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0046237100000000, 0.0105600600000000, -0.0066365800000000 ] - [ -0.0002777700000000, 0.0009118000000000, -0.0015713200000000 ] - [ 0.0001560100000000, 0.0012375300000000, -0.0012393400000000 ] - [ 0.0004543700000000, 0.0007134700000000, -0.0012836500000000 ] - [ -0.0002653700000000, 0.0009714500000000, -0.0007274900000000 ] - [ -0.0020445500000000, 0.0025339300000000, -0.0016067700000000 ] - [ -0.0010535200000000, 0.0008201900000000, -0.0008945600000000 ] - [ -0.0009209200000000, 0.0006336400000000, -0.0010436800000000 ] - [ -0.0003883700000000, -0.0000787000000000, -0.0007805000000000 ] - [ 0.0010341900000000, 0.0030003000000000, -0.0002565800000000 ] - [ 0.0034131000000000, -0.0015024900000000, -0.0001610300000000 ] - [ 0.0008666600000000, 0.0003006300000000, -0.0003803800000000 ] - [ -0.0013350500000000, -0.0003130200000000, -0.0004247800000000 ] - [ -0.0012202300000000, -0.0003239900000000, -0.0006257000000000 ] - [ -0.0011455100000000, -0.0002042700000000, -0.0001696700000000 ] - [ -0.0015393700000000, -0.0004112500000000, -0.0006524400000000 ] - [ 0.0012159500000000, -0.0008541200000000, -0.0002478300000000 ] - [ 0.0009102700000000, -0.0009908800000000, -0.0004424200000000 ] - [ 0.0008918600000000, -0.0007014500000000, -0.0004341900000000 ] - [ 0.0008295400000000, -0.0010264400000000, -0.0004286100000000 ] - [ -0.0002846200000000, -0.0012636500000000, -0.0002024200000000 ] - [ -0.0003261300000000, -0.0013165700000000, -0.0004199200000000 ] - [ -0.0002748800000000, -0.0013463400000000, -0.0004334900000000 ] - [ -0.0003134700000000, -0.0013106100000000, -0.0004659900000000 ] - [ -0.0020727800000000, 0.0026658200000000, -0.0142212000000000 ] - [ 0.0011223000000000, 0.0000772400000000, 0.0003517400000000 ] - [ 0.0007187900000000, 0.0001947500000000, 0.0002498600000000 ] - [ 0.0006424000000000, -0.0001197500000000, 0.0003850300000000 ] - [ 0.0014922000000000, -0.0003042600000000, -0.0011066600000000 ] - [ 0.0004500800000000, 0.0004572000000000, 0.0000673800000000 ] - [ 0.0001241300000000, 0.0009316200000000, 0.0000198700000000 ] - [ 0.0012024200000000, 0.0015189800000000, -0.0002658900000000 ] - [ 0.0008007100000000, -0.0005506400000000, 0.0009450000000000 ] - [ 0.0005514800000000, -0.0006157600000000, 0.0010631600000000 ] - [ 0.0006054600000000, -0.0007085800000000, 0.0020915300000000 ] - [ 0.0007394700000000, -0.0005422700000000, 0.0011503300000000 ] - [ -0.0003209600000000, 0.0004583400000000, 0.0005267300000000 ] - [ -0.0014267900000000, -0.0011336600000000, 0.0004553900000000 ] - [ -0.0006604500000000, 0.0010103700000000, 0.0009832500000000 ] - [ -0.0006703800000000, 0.0008364600000000, 0.0005368300000000 ] - [ -0.0001575800000000, -0.0008450000000000, 0.0012248600000000 ] - [ -0.0001142400000000, -0.0008180400000000, 0.0012987900000000 ] - [ -0.0001486300000000, -0.0008278600000000, 0.0010726100000000 ] - [ -0.0001312200000000, -0.0008066500000000, 0.0013318100000000 ] - [ -0.0008337700000000, -0.0002704100000000, 0.0017218300000000 ] - [ -0.0008652700000000, -0.0002446900000000, 0.0010726600000000 ] - [ -0.0007883600000000, -0.0003143800000000, 0.0009142000000000 ] - [ -0.0006906100000000, -0.0005303700000000, 0.0009884700000000 ] - [ -0.0070396600000000, -0.0126412700000000, 0.0442366000000000 ] - [ -0.0016717000000000, -0.0023861400000000, 0.0058921300000000 ] - [ -0.0015298000000000, -0.0024117600000000, 0.0058599200000000 ] - [ -0.0016837800000000, -0.0024075400000000, 0.0058849700000000 ] - [ 0.0052630200000000, -0.0028556900000000, 0.0015920200000000 ] - [ 0.0011708400000000, -0.0025634700000000, 0.0055404200000000 ] - [ 0.0012715300000000, -0.0026165000000000, 0.0055383200000000 ] - [ 0.0012058200000000, -0.0028324400000000, 0.0053507000000000 ] - [ -0.0033782900000000, 0.0005321600000000, 0.0055400900000000 ] - [ -0.0028454000000000, 0.0003346200000000, 0.0055344000000000 ] - [ -0.0006651200000000, -0.0024575900000000, 0.0015730300000000 ] - [ -0.0035546600000000, -0.0000239000000000, 0.0053502800000000 ] - [ 0.0027804100000000, -0.0002113000000000, 0.0052448400000000 ] - [ 0.0031993400000000, 0.0001958300000000, 0.0049145000000000 ] - [ 0.0031453100000000, -0.0004058300000000, 0.0052290000000000 ] - [ 0.0029697700000000, -0.0002796900000000, 0.0052663500000000 ] - [ -0.0012773700000000, 0.0026964300000000, 0.0052458900000000 ] - [ -0.0012974200000000, 0.0027306200000000, 0.0052303700000000 ] - [ -0.0012777200000000, 0.0027056700000000, 0.0052669000000000 ] - [ -0.0014026700000000, 0.0024656300000000, 0.0049157600000000 ] - [ 0.0016419700000000, 0.0024320200000000, 0.0051755200000000 ] - [ 0.0017130300000000, 0.0024767500000000, 0.0052132000000000 ] - [ 0.0016777400000000, 0.0024679500000000, 0.0052347200000000 ] - [ 0.0016484100000000, 0.0025210500000000, 0.0051198000000000 ] - [ 0.0013480200000000, 0.0022123700000000, -0.0031030200000000 ] - [ -0.0046234600000000, -0.0003603800000000, -0.0066391700000000 ] - [ 0.0010481500000000, 0.0025667200000000, -0.0027605700000000 ] - [ 0.0012855600000000, 0.0018722500000000, -0.0031156000000000 ] - [ -0.0017754800000000, -0.0011839100000000, -0.0026410000000000 ] - [ -0.0010626300000000, 0.0017528500000000, -0.0030024700000000 ] - [ -0.0012247000000000, 0.0018368500000000, -0.0029703900000000 ] - [ -0.0009009900000000, 0.0021116000000000, -0.0026797100000000 ] - [ 0.0020759400000000, -0.0000639000000000, -0.0043888800000000 ] - [ 0.0021876100000000, 0.0000484900000000, -0.0035135400000000 ] - [ 0.0021617900000000, -0.0000028900000000, -0.0035474100000000 ] - [ 0.0022021400000000, 0.0000517200000000, -0.0035316600000000 ] - [ -0.0022967600000000, -0.0000252500000000, -0.0045163700000000 ] - [ -0.0016661400000000, -0.0004459100000000, -0.0034346900000000 ] - [ -0.0021239300000000, -0.0000488400000000, -0.0033013600000000 ] - [ -0.0022026200000000, 0.0001616600000000, -0.0033786500000000 ] - [ 0.0010773700000000, -0.0018821000000000, -0.0037681300000000 ] - [ 0.0010608200000000, -0.0018579000000000, -0.0036328800000000 ] - [ 0.0010104500000000, -0.0018640600000000, -0.0037314600000000 ] - [ 0.0010840200000000, -0.0018355700000000, -0.0036310200000000 ] - [ -0.0010505700000000, -0.0018798200000000, -0.0037684700000000 ] - [ -0.0012377700000000, -0.0019039000000000, -0.0037402000000000 ] - [ -0.0010572100000000, -0.0017718700000000, -0.0038229100000000 ] - [ -0.0009770000000000, -0.0018309700000000, -0.0035606600000000 ] - [ 0.0042499700000000, 0.0005772000000000, -0.0012301900000000 ] - [ 0.0021336900000000, 0.0002811200000000, -0.0012661700000000 ] - [ 0.0034251200000000, 0.0002982600000000, -0.0017151700000000 ] - [ 0.0035401500000000, 0.0003179100000000, -0.0017712400000000 ] - [ 0.0012197400000000, 0.0031547100000000, -0.0027882600000000 ] - [ 0.0014015300000000, 0.0033957900000000, -0.0020140500000000 ] - [ 0.0012020500000000, 0.0028729600000000, -0.0021361200000000 ] - [ 0.0011845100000000, 0.0031880900000000, -0.0019896400000000 ] - [ 0.0046706200000000, 0.0056049200000000, -0.0071148100000000 ] - [ 0.0022161600000000, -0.0026307500000000, -0.0018318500000000 ] - [ 0.0023616300000000, -0.0029207600000000, -0.0016329400000000 ] - [ 0.0021842700000000, -0.0030202100000000, -0.0017698300000000 ] - [ -0.0021094700000000, 0.0026740400000000, -0.0023624200000000 ] - [ -0.0020954300000000, 0.0026153800000000, -0.0022550900000000 ] - [ -0.0020893600000000, 0.0025963700000000, -0.0022654300000000 ] - [ -0.0021378300000000, 0.0026600400000000, -0.0022214900000000 ] - [ -0.0015728000000000, -0.0029314700000000, -0.0023705600000000 ] - [ -0.0011684000000000, -0.0031728000000000, -0.0022067200000000 ] - [ -0.0009050800000000, -0.0028789700000000, -0.0023165600000000 ] - [ -0.0013242300000000, -0.0033737400000000, -0.0024088700000000 ] - [ -0.0033070500000000, -0.0004920200000000, -0.0023601900000000 ] - [ -0.0034263000000000, -0.0005094100000000, -0.0024608000000000 ] - [ -0.0033159800000000, -0.0004764500000000, -0.0022839100000000 ] - [ -0.0033180100000000, -0.0005107800000000, -0.0023254200000000 ]- atom: 73 displacement: [ 0.0100000000000000, -0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0001300400000000, 0.0016634400000000, -0.0005052100000000 ] - [ -0.0005366500000000, -0.0014135400000000, -0.0003378800000000 ] - [ 0.0008018300000000, 0.0007422800000000, -0.0005306800000000 ] - [ 0.0001827500000000, 0.0014883600000000, -0.0004644300000000 ] - [ -0.0008914000000000, 0.0005693100000000, -0.0003381200000000 ] - [ -0.0011071600000000, 0.0007720100000000, -0.0011151600000000 ] - [ -0.0007576000000000, 0.0009481600000000, -0.0007279400000000 ] - [ -0.0009651000000000, 0.0006641500000000, -0.0006791800000000 ] - [ 0.0112934300000000, 0.0144045500000000, 0.0022964600000000 ] - [ -0.0002563700000000, -0.0001135900000000, -0.0007877800000000 ] - [ 0.0009933600000000, 0.0010166700000000, -0.0013877200000000 ] - [ 0.0014805100000000, -0.0005022200000000, -0.0006509300000000 ] - [ -0.0011737400000000, -0.0004599500000000, -0.0007607700000000 ] - [ -0.0010992500000000, -0.0004005800000000, -0.0006633900000000 ] - [ -0.0011022300000000, -0.0003909000000000, -0.0006123600000000 ] - [ -0.0012270100000000, -0.0003872800000000, -0.0008522700000000 ] - [ 0.0003000600000000, -0.0011919700000000, -0.0007830000000000 ] - [ 0.0026871500000000, 0.0002206500000000, -0.0006845900000000 ] - [ 0.0009838700000000, -0.0012690700000000, -0.0006842800000000 ] - [ 0.0009146300000000, -0.0006034200000000, -0.0007900300000000 ] - [ -0.0003601700000000, -0.0011084700000000, -0.0007650100000000 ] - [ -0.0001375100000000, -0.0012803600000000, -0.0004930300000000 ] - [ -0.0002013100000000, -0.0011729300000000, -0.0007384000000000 ] - [ -0.0002855500000000, -0.0012747400000000, -0.0007215100000000 ] - [ -0.0011512800000000, 0.0022636500000000, 0.0009671000000000 ] - [ 0.0498372900000000, -0.0070242900000000, -0.0043985900000000 ] - [ 0.0005450700000000, 0.0000464400000000, 0.0007079500000000 ] - [ 0.0011564600000000, -0.0000155600000000, 0.0004731900000000 ] - [ -0.0006394800000000, 0.0009726800000000, 0.0007629400000000 ] - [ 0.0043769000000000, 0.0014231200000000, 0.0036244900000000 ] - [ -0.0001283200000000, 0.0005160400000000, 0.0007989300000000 ] - [ 0.0001318600000000, 0.0008361700000000, 0.0008045600000000 ] - [ 0.0005531600000000, -0.0006766200000000, 0.0005027300000000 ] - [ 0.0007649800000000, -0.0006061900000000, 0.0007369500000000 ] - [ 0.0004504000000000, -0.0004028000000000, -0.0016244200000000 ] - [ 0.0002025700000000, 0.0004973200000000, 0.0012784200000000 ] - [ -0.0004304000000000, 0.0009856600000000, 0.0016303500000000 ] - [ -0.0007318200000000, 0.0006200200000000, 0.0004709100000000 ] - [ -0.0006705300000000, 0.0005836900000000, 0.0007099400000000 ] - [ -0.0004906300000000, 0.0003990400000000, 0.0004553600000000 ] - [ -0.0001377100000000, -0.0008834700000000, 0.0006124800000000 ] - [ -0.0003086600000000, -0.0008156200000000, 0.0006104800000000 ] - [ -0.0000442500000000, -0.0006413000000000, 0.0006803800000000 ] - [ -0.0001882200000000, -0.0008120800000000, 0.0002874300000000 ] - [ -0.0007709200000000, -0.0002097500000000, 0.0006441900000000 ] - [ -0.0007871700000000, -0.0002748700000000, 0.0005035600000000 ] - [ -0.0007649500000000, -0.0001948700000000, 0.0007492400000000 ] - [ -0.0008190200000000, -0.0002174400000000, 0.0005939200000000 ] - [ -0.0013532000000000, -0.0025533400000000, 0.0052060200000000 ] - [ 0.0042149700000000, -0.0006815400000000, 0.0111895900000000 ] - [ -0.0016159700000000, -0.0022663100000000, 0.0055074900000000 ] - [ -0.0017532200000000, -0.0024859800000000, 0.0052737000000000 ] - [ 0.0013951100000000, -0.0027403500000000, 0.0054695700000000 ] - [ 0.0010396200000000, -0.0028222200000000, 0.0054590900000000 ] - [ 0.0012871000000000, -0.0025226000000000, 0.0055010600000000 ] - [ 0.0012328500000000, -0.0027128900000000, 0.0054964300000000 ] - [ -0.0023689200000000, -0.0000329500000000, 0.0055650500000000 ] - [ -0.0033786800000000, 0.0009186000000000, 0.0055744500000000 ] - [ 0.0022233800000000, 0.0032410700000000, 0.0084483000000000 ] - [ -0.0009141700000000, 0.0014264700000000, 0.0051651100000000 ] - [ 0.0029183400000000, -0.0002611600000000, 0.0054615100000000 ] - [ 0.0030077200000000, -0.0002862100000000, 0.0055057300000000 ] - [ 0.0029925600000000, -0.0002621800000000, 0.0054750200000000 ] - [ 0.0027997000000000, -0.0001367200000000, 0.0054448800000000 ] - [ -0.0014984800000000, 0.0025820100000000, 0.0054268100000000 ] - [ -0.0011986800000000, 0.0027138700000000, 0.0055318300000000 ] - [ -0.0012283600000000, 0.0023680300000000, 0.0053109900000000 ] - [ -0.0011956800000000, 0.0031923300000000, 0.0061073200000000 ] - [ 0.0016822600000000, 0.0024012500000000, 0.0055050900000000 ] - [ 0.0017556000000000, 0.0024772300000000, 0.0053161700000000 ] - [ 0.0016353500000000, 0.0024230300000000, 0.0054993000000000 ] - [ 0.0018002500000000, 0.0024623300000000, 0.0055781200000000 ] - [ -0.0763406200000000, -0.0111907700000000, -0.0072416300000000 ] - [ 0.0015666500000000, 0.0019234800000000, -0.0033972900000000 ] - [ 0.0008565900000000, 0.0015252400000000, -0.0034247900000000 ] - [ 0.0013644600000000, 0.0020412400000000, -0.0033594400000000 ] - [ -0.0011316400000000, 0.0018882000000000, -0.0034747400000000 ] - [ -0.0009514700000000, 0.0024903500000000, -0.0032202100000000 ] - [ -0.0014207900000000, 0.0031139700000000, -0.0055607400000000 ] - [ -0.0010494600000000, 0.0017701200000000, -0.0034855100000000 ] - [ 0.0028100600000000, -0.0003173400000000, -0.0029214400000000 ] - [ 0.0032289300000000, -0.0004168400000000, -0.0069991900000000 ] - [ 0.0021904100000000, 0.0000298700000000, -0.0033373800000000 ] - [ 0.0020832300000000, 0.0000407800000000, -0.0034279700000000 ] - [ -0.0022131200000000, 0.0000171300000000, -0.0034365300000000 ] - [ -0.0021905100000000, 0.0000481500000000, -0.0030336000000000 ] - [ -0.0024322100000000, 0.0001185300000000, -0.0036691100000000 ] - [ -0.0021172000000000, -0.0000226100000000, -0.0033601500000000 ] - [ 0.0011558500000000, -0.0019631300000000, -0.0032309400000000 ] - [ 0.0010593700000000, -0.0021355800000000, -0.0036505000000000 ] - [ 0.0011035600000000, -0.0018379500000000, -0.0033400000000000 ] - [ 0.0010702900000000, -0.0019311700000000, -0.0033255000000000 ] - [ -0.0010023500000000, -0.0018655000000000, -0.0033082200000000 ] - [ -0.0011400900000000, -0.0019189800000000, -0.0033572900000000 ] - [ -0.0010719500000000, -0.0018777300000000, -0.0033599300000000 ] - [ -0.0011822000000000, -0.0020003600000000, -0.0033507200000000 ] - [ 0.0040941800000000, 0.0007400700000000, -0.0017831800000000 ] - [ 0.0030170400000000, -0.0004249100000000, -0.0032783000000000 ] - [ 0.0033880300000000, 0.0004613100000000, -0.0020409200000000 ] - [ 0.0033604600000000, 0.0006048700000000, -0.0021251300000000 ] - [ 0.0014273500000000, 0.0032259600000000, -0.0022257100000000 ] - [ 0.0012073700000000, 0.0032301100000000, -0.0019385300000000 ] - [ 0.0013365800000000, 0.0032558600000000, -0.0019492500000000 ] - [ 0.0011331500000000, 0.0031640800000000, -0.0021722200000000 ] - [ 0.0039530100000000, -0.0048031500000000, -0.0013675000000000 ] - [ 0.0027738200000000, -0.0023687000000000, -0.0023187800000000 ] - [ 0.0018550900000000, -0.0023996800000000, -0.0020866100000000 ] - [ 0.0027886300000000, -0.0024556600000000, -0.0019668900000000 ] - [ -0.0021175700000000, 0.0026475800000000, -0.0020555700000000 ] - [ -0.0021750700000000, 0.0026337400000000, -0.0019926900000000 ] - [ -0.0021471100000000, 0.0027308200000000, -0.0020164900000000 ] - [ -0.0021708600000000, 0.0027063900000000, -0.0020298500000000 ] - [ -0.0012577900000000, -0.0033183800000000, -0.0018793900000000 ] - [ -0.0011977300000000, -0.0029362600000000, -0.0022302400000000 ] - [ -0.0020898900000000, -0.0028746900000000, -0.0007945800000000 ] - [ -0.0007325700000000, -0.0029886000000000, -0.0022004500000000 ] - [ -0.0036505600000000, -0.0005838800000000, -0.0021526000000000 ] - [ -0.0032621200000000, -0.0005237800000000, -0.0019770000000000 ] - [ -0.0033774000000000, -0.0005752700000000, -0.0020019700000000 ] - [ -0.0035032200000000, -0.0004082600000000, -0.0019672700000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0003866600000000, 0.0007666400000000, -0.0009225400000000 ] - [ 0.0010533200000000, 0.0038447100000000, -0.0010872500000000 ] - [ -0.0002691200000000, 0.0016828700000000, -0.0008941200000000 ] - [ 0.0003326200000000, 0.0009460400000000, -0.0009650700000000 ] - [ -0.0009655300000000, 0.0010470700000000, -0.0010839500000000 ] - [ -0.0007432700000000, 0.0008555900000000, -0.0003194200000000 ] - [ -0.0010984300000000, 0.0006739900000000, -0.0006986600000000 ] - [ -0.0008934500000000, 0.0009551300000000, -0.0007513300000000 ] - [ -0.0088711900000000, -0.0138054900000000, -0.0038406100000000 ] - [ 0.0025834900000000, 0.0008683900000000, -0.0006480100000000 ] - [ 0.0013418400000000, -0.0002544900000000, -0.0000405500000000 ] - [ 0.0008487600000000, 0.0012564800000000, -0.0007876200000000 ] - [ -0.0011615500000000, -0.0003084800000000, -0.0006732200000000 ] - [ -0.0012353200000000, -0.0003682600000000, -0.0007682700000000 ] - [ -0.0012351200000000, -0.0003682100000000, -0.0008272800000000 ] - [ -0.0011071700000000, -0.0003789400000000, -0.0005834100000000 ] - [ 0.0015500800000000, -0.0004376300000000, -0.0006499800000000 ] - [ -0.0008399000000000, -0.0018392900000000, -0.0007454800000000 ] - [ 0.0008677600000000, -0.0003563500000000, -0.0007480700000000 ] - [ 0.0009413800000000, -0.0010233100000000, -0.0006413100000000 ] - [ -0.0001579600000000, -0.0013240700000000, -0.0006580000000000 ] - [ -0.0003902300000000, -0.0011530300000000, -0.0009380500000000 ] - [ -0.0003159000000000, -0.0012613900000000, -0.0006879800000000 ] - [ -0.0002368400000000, -0.0011599600000000, -0.0007053100000000 ] - [ 0.0027350500000000, -0.0017873600000000, 0.0003373200000000 ] - [ -0.0460544300000000, 0.0073076900000000, 0.0053962000000000 ] - [ 0.0010276500000000, 0.0004243400000000, 0.0005908600000000 ] - [ 0.0004347600000000, 0.0004974600000000, 0.0008257400000000 ] - [ 0.0010088700000000, 0.0006401500000000, 0.0005372700000000 ] - [ -0.0040118000000000, 0.0002182600000000, -0.0023509900000000 ] - [ 0.0004918000000000, 0.0010956400000000, 0.0005037800000000 ] - [ 0.0002420000000000, 0.0007748800000000, 0.0004926900000000 ] - [ 0.0006675700000000, -0.0004541400000000, 0.0007998000000000 ] - [ 0.0004502700000000, -0.0005246400000000, 0.0005731600000000 ] - [ 0.0007676200000000, -0.0007295800000000, 0.0029321500000000 ] - [ 0.0010192700000000, -0.0016329900000000, 0.0000325900000000 ] - [ -0.0007845100000000, 0.0001478300000000, -0.0003159200000000 ] - [ -0.0004869900000000, 0.0005119900000000, 0.0008325900000000 ] - [ -0.0005468200000000, 0.0005485400000000, 0.0005954500000000 ] - [ -0.0007267300000000, 0.0007349100000000, 0.0008452000000000 ] - [ -0.0002352300000000, -0.0007279600000000, 0.0006905600000000 ] - [ -0.0000592900000000, -0.0007972700000000, 0.0006897100000000 ] - [ -0.0003291700000000, -0.0009728300000000, 0.0006215100000000 ] - [ -0.0001805100000000, -0.0008003200000000, 0.0010177600000000 ] - [ -0.0008119600000000, -0.0002740400000000, 0.0006606600000000 ] - [ -0.0007955600000000, -0.0002108800000000, 0.0007991500000000 ] - [ -0.0008192300000000, -0.0002955300000000, 0.0005560100000000 ] - [ -0.0007683300000000, -0.0002683400000000, 0.0007084600000000 ] - [ -0.0020284600000000, -0.0023349000000000, 0.0057147800000000 ] - [ -0.0075406800000000, -0.0042092700000000, -0.0001889900000000 ] - [ -0.0017614000000000, -0.0026168100000000, 0.0054134000000000 ] - [ -0.0016326900000000, -0.0024030400000000, 0.0056511600000000 ] - [ 0.0011244000000000, -0.0026152500000000, 0.0054482100000000 ] - [ 0.0014816000000000, -0.0025408300000000, 0.0054540600000000 ] - [ 0.0012347900000000, -0.0028370800000000, 0.0054155800000000 ] - [ 0.0012876600000000, -0.0026457000000000, 0.0054202000000000 ] - [ -0.0035421800000000, 0.0005311400000000, 0.0053507600000000 ] - [ -0.0025299300000000, -0.0004171000000000, 0.0053420600000000 ] - [ -0.0082011200000000, -0.0027930700000000, 0.0024576300000000 ] - [ -0.0049474000000000, -0.0009301700000000, 0.0057437100000000 ] - [ 0.0029787100000000, -0.0002311400000000, 0.0054535300000000 ] - [ 0.0028959000000000, -0.0002078600000000, 0.0054096100000000 ] - [ 0.0029142300000000, -0.0002325200000000, 0.0054403200000000 ] - [ 0.0031052700000000, -0.0003574600000000, 0.0054703200000000 ] - [ -0.0010215600000000, 0.0027733800000000, 0.0054895100000000 ] - [ -0.0013217200000000, 0.0026383100000000, 0.0053850500000000 ] - [ -0.0012912500000000, 0.0029854200000000, 0.0056062100000000 ] - [ -0.0013252600000000, 0.0021621700000000, 0.0048114500000000 ] - [ 0.0017018900000000, 0.0024870800000000, 0.0054144400000000 ] - [ 0.0016235400000000, 0.0024069300000000, 0.0056062800000000 ] - [ 0.0017503100000000, 0.0024663200000000, 0.0054208100000000 ] - [ 0.0015810100000000, 0.0024239800000000, 0.0053422700000000 ] - [ 0.0762276700000000, 0.0153228400000000, 0.0009548400000000 ] - [ 0.0006288700000000, 0.0019059200000000, -0.0033197100000000 ] - [ 0.0013360200000000, 0.0023062700000000, -0.0032914000000000 ] - [ 0.0008280000000000, 0.0017858100000000, -0.0033605300000000 ] - [ -0.0010672200000000, 0.0019102500000000, -0.0032579000000000 ] - [ -0.0012491400000000, 0.0013164700000000, -0.0035081500000000 ] - [ -0.0007714800000000, 0.0006994400000000, -0.0011938900000000 ] - [ -0.0011530200000000, 0.0020354500000000, -0.0032441200000000 ] - [ 0.0015849000000000, 0.0003301300000000, -0.0038105400000000 ] - [ 0.0011670200000000, 0.0004304500000000, 0.0002498800000000 ] - [ 0.0022063800000000, -0.0000175700000000, -0.0033926500000000 ] - [ 0.0023060300000000, -0.0000268900000000, -0.0033099500000000 ] - [ -0.0021843900000000, -0.0000233300000000, -0.0032945300000000 ] - [ -0.0022051000000000, -0.0000576800000000, -0.0036977300000000 ] - [ -0.0019662800000000, -0.0001242200000000, -0.0030627100000000 ] - [ -0.0022798100000000, 0.0000167400000000, -0.0033695600000000 ] - [ 0.0010466400000000, -0.0018408000000000, -0.0034999900000000 ] - [ 0.0011417600000000, -0.0016625100000000, -0.0030830700000000 ] - [ 0.0010979400000000, -0.0019668800000000, -0.0033908900000000 ] - [ 0.0011311800000000, -0.0018693100000000, -0.0034086600000000 ] - [ -0.0011934500000000, -0.0019610300000000, -0.0034090700000000 ] - [ -0.0010548700000000, -0.0019060800000000, -0.0033617600000000 ] - [ -0.0011187600000000, -0.0019438000000000, -0.0033619800000000 ] - [ -0.0010137400000000, -0.0018242900000000, -0.0033688200000000 ] - [ 0.0027100900000000, 0.0003202500000000, -0.0022813600000000 ] - [ 0.0037950800000000, 0.0014735500000000, -0.0008126900000000 ] - [ 0.0034163500000000, 0.0005981300000000, -0.0020256200000000 ] - [ 0.0034340400000000, 0.0004564800000000, -0.0019468200000000 ] - [ 0.0010689000000000, 0.0032126200000000, -0.0018257700000000 ] - [ 0.0012866000000000, 0.0032071600000000, -0.0021164200000000 ] - [ 0.0011555900000000, 0.0031782200000000, -0.0021097000000000 ] - [ 0.0013623800000000, 0.0032730100000000, -0.0018847700000000 ] - [ 0.0003249700000000, -0.0005111300000000, -0.0027103800000000 ] - [ 0.0015753400000000, -0.0029739200000000, -0.0017478900000000 ] - [ 0.0024740100000000, -0.0029219800000000, -0.0019696200000000 ] - [ 0.0015327100000000, -0.0029019500000000, -0.0020980200000000 ] - [ -0.0021962900000000, 0.0027050800000000, -0.0020153300000000 ] - [ -0.0021418200000000, 0.0027261400000000, -0.0020676100000000 ] - [ -0.0021679300000000, 0.0026303900000000, -0.0020503000000000 ] - [ -0.0021449800000000, 0.0026546000000000, -0.0020324400000000 ] - [ -0.0012330800000000, -0.0031113600000000, -0.0021789200000000 ] - [ -0.0012913800000000, -0.0034975600000000, -0.0018213000000000 ] - [ -0.0003966200000000, -0.0035615900000000, -0.0032693900000000 ] - [ -0.0017564500000000, -0.0034407000000000, -0.0018583500000000 ] - [ -0.0031451400000000, -0.0004733900000000, -0.0019174800000000 ] - [ -0.0035405300000000, -0.0005327700000000, -0.0020858400000000 ] - [ -0.0034224000000000, -0.0004808900000000, -0.0020628400000000 ] - [ -0.0032994100000000, -0.0006501500000000, -0.0020968500000000 ]- atom: 73 displacement: [ -0.0049999999047576, 0.0086602540928326, 0.0000000000000000 ] forces: - [ 0.0012467200000000, 0.0011590400000000, -0.0000346700000000 ] - [ 0.0000963800000000, 0.0017369300000000, -0.0017985900000000 ] - [ 0.0002235000000000, 0.0012340300000000, 0.0006908300000000 ] - [ 0.0001507000000000, 0.0011353800000000, -0.0006959800000000 ] - [ -0.0012846500000000, 0.0016155600000000, -0.0019171700000000 ] - [ -0.0008737000000000, 0.0007901800000000, -0.0006743300000000 ] - [ -0.0009090100000000, 0.0007583800000000, -0.0005279900000000 ] - [ -0.0009781600000000, 0.0008098900000000, -0.0007497300000000 ] - [ 0.0112464000000000, 0.0399086900000000, 0.0142938700000000 ] - [ 0.0023043600000000, 0.0008003800000000, -0.0006428100000000 ] - [ 0.0011412700000000, 0.0000993300000000, -0.0004499700000000 ] - [ 0.0016393100000000, -0.0002239700000000, -0.0004972900000000 ] - [ -0.0011097400000000, -0.0003596700000000, -0.0007332300000000 ] - [ -0.0011626500000000, -0.0002966800000000, -0.0010294600000000 ] - [ -0.0011526700000000, -0.0003642700000000, -0.0006963700000000 ] - [ -0.0011500800000000, -0.0003745300000000, -0.0007226600000000 ] - [ 0.0010999400000000, -0.0006253500000000, -0.0007517200000000 ] - [ 0.0007054900000000, -0.0007877600000000, -0.0006771200000000 ] - [ 0.0006120100000000, -0.0007874100000000, -0.0007626200000000 ] - [ 0.0010213900000000, -0.0009365600000000, -0.0007665800000000 ] - [ -0.0002537800000000, -0.0011675600000000, -0.0007504300000000 ] - [ -0.0002863500000000, -0.0012041600000000, -0.0007957800000000 ] - [ -0.0002718000000000, -0.0012380500000000, -0.0007837800000000 ] - [ -0.0002557500000000, -0.0012004500000000, -0.0007873800000000 ] - [ 0.0014005500000000, -0.0005568400000000, 0.0007226600000000 ] - [ -0.0297402300000000, 0.0078850400000000, 0.0052341400000000 ] - [ -0.0011196300000000, -0.0014295300000000, 0.0003739500000000 ] - [ 0.0011436800000000, 0.0003461400000000, 0.0007343600000000 ] - [ 0.0004213300000000, 0.0007371800000000, 0.0007097300000000 ] - [ -0.0014584000000000, 0.0031581700000000, -0.0064554700000000 ] - [ -0.0002062900000000, 0.0007677700000000, 0.0006771600000000 ] - [ 0.0003693900000000, 0.0005343900000000, 0.0007499500000000 ] - [ 0.0007290000000000, -0.0006898700000000, 0.0005894700000000 ] - [ 0.0006190600000000, -0.0005228500000000, 0.0004989800000000 ] - [ 0.0003541200000000, -0.0005166300000000, 0.0014158200000000 ] - [ 0.0006434800000000, -0.0006437700000000, 0.0000450200000000 ] - [ -0.0004343400000000, 0.0007118800000000, 0.0007759400000000 ] - [ -0.0005710100000000, 0.0005806500000000, 0.0006441800000000 ] - [ -0.0004696800000000, 0.0004115500000000, 0.0005669000000000 ] - [ -0.0008548000000000, 0.0005599100000000, 0.0006429700000000 ] - [ -0.0001964400000000, -0.0007717800000000, 0.0005997400000000 ] - [ -0.0001831100000000, -0.0008118300000000, 0.0006119400000000 ] - [ -0.0001548400000000, -0.0008355200000000, 0.0005088500000000 ] - [ -0.0002339700000000, -0.0008102500000000, 0.0006743500000000 ] - [ -0.0007896600000000, -0.0002489600000000, 0.0004048900000000 ] - [ -0.0008231700000000, -0.0001837000000000, 0.0006042400000000 ] - [ -0.0007915900000000, -0.0002332500000000, 0.0005959400000000 ] - [ -0.0008236600000000, -0.0002727200000000, 0.0006126800000000 ] - [ -0.0019409000000000, -0.0024538200000000, 0.0053233700000000 ] - [ -0.0028632700000000, -0.0047704400000000, 0.0045668000000000 ] - [ -0.0012534300000000, -0.0022098800000000, 0.0048744500000000 ] - [ -0.0017754200000000, -0.0023674300000000, 0.0055914900000000 ] - [ 0.0012208800000000, -0.0027000700000000, 0.0054821200000000 ] - [ 0.0012507300000000, -0.0028490800000000, 0.0055781300000000 ] - [ 0.0013684300000000, -0.0026522000000000, 0.0054246900000000 ] - [ 0.0012204700000000, -0.0025690300000000, 0.0054159200000000 ] - [ -0.0031973900000000, 0.0008429000000000, 0.0054910000000000 ] - [ -0.0031491900000000, 0.0020487100000000, 0.0053315800000000 ] - [ -0.0050671600000000, -0.0009761900000000, 0.0047922200000000 ] - [ -0.0048631200000000, -0.0003942100000000, 0.0056561100000000 ] - [ 0.0029617100000000, -0.0002971600000000, 0.0054788600000000 ] - [ 0.0029316700000000, -0.0002471900000000, 0.0054732900000000 ] - [ 0.0028916200000000, -0.0002192300000000, 0.0054973500000000 ] - [ 0.0031173700000000, -0.0003117700000000, 0.0055462200000000 ] - [ -0.0012049100000000, 0.0025451800000000, 0.0053859800000000 ] - [ -0.0012873000000000, 0.0026804200000000, 0.0054534600000000 ] - [ -0.0012604900000000, 0.0028234400000000, 0.0055957600000000 ] - [ -0.0011993800000000, 0.0025695000000000, 0.0053412500000000 ] - [ 0.0016457300000000, 0.0024260800000000, 0.0054625000000000 ] - [ 0.0016925800000000, 0.0024224800000000, 0.0055343500000000 ] - [ 0.0017157100000000, 0.0024533000000000, 0.0055607200000000 ] - [ 0.0017072800000000, 0.0024572700000000, 0.0054677500000000 ] - [ 0.0277820800000000, -0.0556427400000000, -0.0192156000000000 ] - [ 0.0008782400000000, 0.0020167600000000, -0.0034265100000000 ] - [ 0.0008873500000000, 0.0021473900000000, -0.0033208600000000 ] - [ 0.0010819400000000, 0.0021774600000000, -0.0033453800000000 ] - [ -0.0012882600000000, 0.0020385900000000, -0.0034424000000000 ] - [ -0.0010935900000000, 0.0019340800000000, -0.0033290900000000 ] - [ -0.0004459900000000, 0.0017135300000000, -0.0044755500000000 ] - [ -0.0010411600000000, 0.0018468700000000, -0.0034321800000000 ] - [ 0.0020538200000000, 0.0000819300000000, -0.0034651400000000 ] - [ 0.0018753900000000, -0.0005644400000000, -0.0022895600000000 ] - [ 0.0024257300000000, 0.0000895200000000, -0.0031350800000000 ] - [ 0.0020991800000000, -0.0000040200000000, -0.0034620300000000 ] - [ -0.0023108700000000, 0.0000011500000000, -0.0029680200000000 ] - [ -0.0021848400000000, -0.0000199700000000, -0.0034267200000000 ] - [ -0.0021752100000000, -0.0000272700000000, -0.0033986100000000 ] - [ -0.0021988600000000, 0.0000078400000000, -0.0033480700000000 ] - [ 0.0011553500000000, -0.0019299300000000, -0.0033179300000000 ] - [ 0.0011121200000000, -0.0019318500000000, -0.0033225300000000 ] - [ 0.0010910300000000, -0.0018772000000000, -0.0033014000000000 ] - [ 0.0011076500000000, -0.0018588200000000, -0.0033120400000000 ] - [ -0.0011109600000000, -0.0019113000000000, -0.0033349700000000 ] - [ -0.0010867900000000, -0.0019150600000000, -0.0032392400000000 ] - [ -0.0010899600000000, -0.0019099300000000, -0.0033395700000000 ] - [ -0.0011382400000000, -0.0019007100000000, -0.0033376400000000 ] - [ 0.0031684400000000, 0.0003718000000000, -0.0019980000000000 ] - [ 0.0020324600000000, 0.0023913200000000, 0.0018040600000000 ] - [ 0.0035246600000000, 0.0004984700000000, -0.0020309800000000 ] - [ 0.0032798300000000, 0.0006104000000000, -0.0022548100000000 ] - [ 0.0012656400000000, 0.0032204500000000, -0.0021120800000000 ] - [ 0.0012480700000000, 0.0032124700000000, -0.0020719700000000 ] - [ 0.0012139100000000, 0.0032098900000000, -0.0020103100000000 ] - [ 0.0014646700000000, 0.0032803800000000, -0.0014853800000000 ] - [ 0.0004101000000000, -0.0011958800000000, -0.0026450000000000 ] - [ 0.0033377000000000, -0.0014697000000000, -0.0017821400000000 ] - [ 0.0041193100000000, 0.0035305100000000, -0.0014406600000000 ] - [ 0.0017585000000000, -0.0023302500000000, -0.0021973900000000 ] - [ -0.0021592100000000, 0.0025970800000000, -0.0019526500000000 ] - [ -0.0021501200000000, 0.0026807500000000, -0.0019990800000000 ] - [ -0.0021510000000000, 0.0027066100000000, -0.0019997900000000 ] - [ -0.0021559700000000, 0.0027192300000000, -0.0019122300000000 ] - [ -0.0012417900000000, -0.0031516100000000, -0.0021147300000000 ] - [ -0.0012868700000000, -0.0031851900000000, -0.0019914500000000 ] - [ -0.0002481800000000, -0.0026614700000000, -0.0015782300000000 ] - [ -0.0015158000000000, -0.0033851000000000, -0.0018603200000000 ] - [ -0.0033574900000000, -0.0005489700000000, -0.0020142600000000 ] - [ -0.0034436500000000, -0.0005578400000000, -0.0019949900000000 ] - [ -0.0034716700000000, -0.0004662600000000, -0.0020170700000000 ] - [ -0.0033179000000000, -0.0005371200000000, -0.0019572000000000 ]- atom: 73 displacement: [ 0.0049999999047576, -0.0086602540928326, 0.0000000000000000 ] forces: - [ -0.0007273900000000, 0.0012719200000000, -0.0013800700000000 ] - [ 0.0004292700000000, 0.0007163000000000, 0.0003711100000000 ] - [ 0.0003075800000000, 0.0011921400000000, -0.0021336400000000 ] - [ 0.0003680300000000, 0.0012972500000000, -0.0007350000000000 ] - [ -0.0005736500000000, 0.0000196300000000, 0.0004767900000000 ] - [ -0.0009760700000000, 0.0008389600000000, -0.0007574800000000 ] - [ -0.0009461300000000, 0.0008645400000000, -0.0009008000000000 ] - [ -0.0008780700000000, 0.0008109100000000, -0.0006822100000000 ] - [ -0.0094640000000000, -0.0397428700000000, -0.0161604400000000 ] - [ 0.0000215100000000, -0.0000496700000000, -0.0007938900000000 ] - [ 0.0011837500000000, 0.0006656200000000, -0.0009864000000000 ] - [ 0.0007024600000000, 0.0009850800000000, -0.0009411500000000 ] - [ -0.0012262400000000, -0.0004051900000000, -0.0007013200000000 ] - [ -0.0011733300000000, -0.0004688800000000, -0.0004075600000000 ] - [ -0.0011854700000000, -0.0003951300000000, -0.0007427900000000 ] - [ -0.0011847500000000, -0.0003906600000000, -0.0007123200000000 ] - [ 0.0007491100000000, -0.0010044500000000, -0.0006811900000000 ] - [ 0.0011398100000000, -0.0008405700000000, -0.0007506000000000 ] - [ 0.0012459800000000, -0.0008350300000000, -0.0006713800000000 ] - [ 0.0008305700000000, -0.0006902900000000, -0.0006651700000000 ] - [ -0.0002666400000000, -0.0012652600000000, -0.0006748700000000 ] - [ -0.0002391600000000, -0.0012290100000000, -0.0006338100000000 ] - [ -0.0002453400000000, -0.0011958800000000, -0.0006424700000000 ] - [ -0.0002697400000000, -0.0012328600000000, -0.0006428200000000 ] - [ 0.0001879800000000, 0.0010361100000000, 0.0005809500000000 ] - [ 0.0319061700000000, -0.0072607600000000, -0.0040514100000000 ] - [ 0.0027314800000000, 0.0019247700000000, 0.0009266500000000 ] - [ 0.0004450700000000, 0.0001521500000000, 0.0005673800000000 ] - [ -0.0000477700000000, 0.0008778400000000, 0.0005877900000000 ] - [ 0.0017905600000000, -0.0014789500000000, 0.0077153900000000 ] - [ 0.0005768300000000, 0.0008500900000000, 0.0006236600000000 ] - [ 0.0000029200000000, 0.0010809300000000, 0.0005482400000000 ] - [ 0.0004919900000000, -0.0004413100000000, 0.0007136300000000 ] - [ 0.0006001500000000, -0.0006098700000000, 0.0007958900000000 ] - [ 0.0008743400000000, -0.0006181200000000, -0.0001187000000000 ] - [ 0.0005806900000000, -0.0004934100000000, 0.0012632900000000 ] - [ -0.0007865100000000, 0.0004231100000000, 0.0005336100000000 ] - [ -0.0006516800000000, 0.0005522700000000, 0.0006581500000000 ] - [ -0.0007501000000000, 0.0007224000000000, 0.0007348700000000 ] - [ -0.0003696700000000, 0.0005784000000000, 0.0006590400000000 ] - [ -0.0001767400000000, -0.0008436600000000, 0.0006977700000000 ] - [ -0.0001848700000000, -0.0008037200000000, 0.0006862600000000 ] - [ -0.0002193700000000, -0.0007813800000000, 0.0007917800000000 ] - [ -0.0001338200000000, -0.0008067300000000, 0.0006279900000000 ] - [ -0.0007974100000000, -0.0002378100000000, 0.0008952500000000 ] - [ -0.0007643400000000, -0.0003022900000000, 0.0006977000000000 ] - [ -0.0007969400000000, -0.0002593600000000, 0.0007070000000000 ] - [ -0.0007667700000000, -0.0002161700000000, 0.0006872800000000 ] - [ -0.0014538700000000, -0.0024282600000000, 0.0055892300000000 ] - [ -0.0005606300000000, -0.0001061200000000, 0.0063216200000000 ] - [ -0.0021394400000000, -0.0026685400000000, 0.0060486600000000 ] - [ -0.0016176900000000, -0.0025109500000000, 0.0053283600000000 ] - [ 0.0012893800000000, -0.0026589700000000, 0.0054275300000000 ] - [ 0.0012568900000000, -0.0025092900000000, 0.0053302300000000 ] - [ 0.0011390200000000, -0.0027081200000000, 0.0054863200000000 ] - [ 0.0012882600000000, -0.0027913000000000, 0.0054946300000000 ] - [ -0.0027057200000000, -0.0003437400000000, 0.0054157900000000 ] - [ -0.0027474600000000, -0.0015161200000000, 0.0055756900000000 ] - [ -0.0008264600000000, 0.0014741600000000, 0.0061239300000000 ] - [ -0.0009899600000000, 0.0008833600000000, 0.0052455100000000 ] - [ 0.0029360100000000, -0.0002053200000000, 0.0054287000000000 ] - [ 0.0029669300000000, -0.0002581500000000, 0.0054351700000000 ] - [ 0.0030046800000000, -0.0002860200000000, 0.0054118700000000 ] - [ 0.0027828700000000, -0.0001946600000000, 0.0053633200000000 ] - [ -0.0013032200000000, 0.0028132200000000, 0.0055259700000000 ] - [ -0.0012222700000000, 0.0026763200000000, 0.0054550600000000 ] - [ -0.0012486400000000, 0.0025345000000000, 0.0053136500000000 ] - [ -0.0013108500000000, 0.0027896400000000, 0.0055708400000000 ] - [ 0.0017464700000000, 0.0024541400000000, 0.0054518700000000 ] - [ 0.0016965600000000, 0.0024561400000000, 0.0053792600000000 ] - [ 0.0016775400000000, 0.0024260700000000, 0.0053519400000000 ] - [ 0.0016819000000000, 0.0024203200000000, 0.0054457000000000 ] - [ -0.0255295900000000, 0.0598718000000000, 0.0131109500000000 ] - [ 0.0013201700000000, 0.0017989600000000, -0.0032896800000000 ] - [ 0.0013129900000000, 0.0016714900000000, -0.0033952200000000 ] - [ 0.0011127500000000, 0.0016342900000000, -0.0033722000000000 ] - [ -0.0009007000000000, 0.0017648800000000, -0.0032872700000000 ] - [ -0.0010963500000000, 0.0018651500000000, -0.0034005700000000 ] - [ -0.0017456300000000, 0.0021026800000000, -0.0022674100000000 ] - [ -0.0011472900000000, 0.0019570200000000, -0.0032945700000000 ] - [ 0.0023369800000000, -0.0000807900000000, -0.0032628600000000 ] - [ 0.0025129600000000, 0.0005688900000000, -0.0044350800000000 ] - [ 0.0019611300000000, -0.0000898400000000, -0.0035967700000000 ] - [ 0.0022908800000000, 0.0000036000000000, -0.0032684700000000 ] - [ -0.0020742600000000, 0.0000004900000000, -0.0037598800000000 ] - [ -0.0022052800000000, 0.0000206700000000, -0.0033044800000000 ] - [ -0.0022151200000000, 0.0000318700000000, -0.0033314400000000 ] - [ -0.0021897700000000, -0.0000046200000000, -0.0033813300000000 ] - [ 0.0010349900000000, -0.0018733400000000, -0.0034119100000000 ] - [ 0.0010773300000000, -0.0018690800000000, -0.0034085200000000 ] - [ 0.0010969700000000, -0.0019271700000000, -0.0034290000000000 ] - [ 0.0010819800000000, -0.0019424200000000, -0.0034191200000000 ] - [ -0.0010888300000000, -0.0018993100000000, -0.0033824000000000 ] - [ -0.0011115200000000, -0.0018970000000000, -0.0034778000000000 ] - [ -0.0011085900000000, -0.0019047300000000, -0.0033784800000000 ] - [ -0.0010623100000000, -0.0019122000000000, -0.0033815900000000 ] - [ 0.0036239100000000, 0.0006739300000000, -0.0020624700000000 ] - [ 0.0047648500000000, -0.0013393500000000, -0.0058223500000000 ] - [ 0.0032683100000000, 0.0005473400000000, -0.0020258200000000 ] - [ 0.0035105500000000, 0.0004377400000000, -0.0018051500000000 ] - [ 0.0012372200000000, 0.0032045100000000, -0.0019352900000000 ] - [ 0.0012524700000000, 0.0032108900000000, -0.0019750100000000 ] - [ 0.0012855900000000, 0.0032141800000000, -0.0020358700000000 ] - [ 0.0010361200000000, 0.0031402600000000, -0.0025592800000000 ] - [ 0.0038526100000000, -0.0041327900000000, -0.0014255200000000 ] - [ 0.0009683800000000, -0.0038862500000000, -0.0022739200000000 ] - [ 0.0001730700000000, -0.0089872100000000, -0.0026160500000000 ] - [ 0.0025483900000000, -0.0030205300000000, -0.0018590600000000 ] - [ -0.0021439600000000, 0.0027591500000000, -0.0021082600000000 ] - [ -0.0021518700000000, 0.0026790200000000, -0.0020574400000000 ] - [ -0.0021475800000000, 0.0026493200000000, -0.0020603000000000 ] - [ -0.0021449100000000, 0.0026400300000000, -0.0021434100000000 ] - [ -0.0012559300000000, -0.0032692100000000, -0.0019320600000000 ] - [ -0.0012158300000000, -0.0032404200000000, -0.0020498800000000 ] - [ -0.0022575800000000, -0.0037720800000000, -0.0024910500000000 ] - [ -0.0009812900000000, -0.0030350000000000, -0.0021875400000000 ] - [ -0.0034362000000000, -0.0004959200000000, -0.0020448300000000 ] - [ -0.0033532600000000, -0.0004862000000000, -0.0020619300000000 ] - [ -0.0033222700000000, -0.0005788400000000, -0.0020423900000000 ] - [ -0.0034792800000000, -0.0005072700000000, -0.0021008900000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012367900000000, 0.0015764500000000, 0.0000540800000000 ] - [ -0.0002677800000000, -0.0014068900000000, 0.0001574100000000 ] - [ -0.0008781700000000, 0.0026959100000000, 0.0009509700000000 ] - [ 0.0002859400000000, 0.0012902600000000, 0.0000049000000000 ] - [ -0.0008938300000000, 0.0010730000000000, -0.0017370900000000 ] - [ -0.0009749800000000, 0.0007014900000000, -0.0011285600000000 ] - [ -0.0010674700000000, 0.0007337300000000, -0.0007386900000000 ] - [ -0.0007195100000000, 0.0009318000000000, -0.0008308200000000 ] - [ 0.0048305500000000, 0.0164251200000000, 0.0107277000000000 ] - [ 0.0018101800000000, 0.0006090600000000, -0.0003916000000000 ] - [ 0.0013021800000000, 0.0001191700000000, -0.0003358300000000 ] - [ 0.0012516500000000, 0.0002149000000000, -0.0003387100000000 ] - [ -0.0010514500000000, -0.0003297500000000, -0.0010125900000000 ] - [ -0.0010423600000000, -0.0002519000000000, -0.0012393800000000 ] - [ -0.0011551700000000, -0.0003661900000000, -0.0012671200000000 ] - [ -0.0010795600000000, -0.0004296500000000, -0.0011447900000000 ] - [ 0.0008856100000000, -0.0008753800000000, -0.0008750200000000 ] - [ 0.0007790600000000, 0.0004451600000000, -0.0034047100000000 ] - [ 0.0009702300000000, -0.0010425500000000, -0.0008397200000000 ] - [ 0.0011547400000000, -0.0010784600000000, -0.0007943800000000 ] - [ -0.0004757200000000, -0.0009481900000000, -0.0010438300000000 ] - [ -0.0000053200000000, -0.0010858700000000, -0.0014845000000000 ] - [ -0.0003671300000000, -0.0013416200000000, -0.0009770400000000 ] - [ -0.0003990400000000, -0.0010784400000000, -0.0010320300000000 ] - [ 0.0005464500000000, 0.0008211100000000, 0.0012713500000000 ] - [ -0.0029603400000000, 0.0029912400000000, 0.0046776100000000 ] - [ 0.0004177800000000, -0.0002049800000000, 0.0011677100000000 ] - [ 0.0009369900000000, 0.0000389500000000, 0.0011103800000000 ] - [ -0.0002758900000000, 0.0008889400000000, 0.0009488500000000 ] - [ 0.0031043500000000, -0.0035846600000000, 0.0159999500000000 ] - [ 0.0000599800000000, 0.0008930800000000, 0.0009655800000000 ] - [ 0.0002183000000000, 0.0007515100000000, 0.0009531800000000 ] - [ 0.0007670600000000, -0.0005229600000000, 0.0008492200000000 ] - [ 0.0009570600000000, 0.0000642100000000, 0.0010742700000000 ] - [ -0.0017328600000000, -0.0003998700000000, 0.0007319900000000 ] - [ 0.0015765100000000, -0.0023116700000000, 0.0007908300000000 ] - [ -0.0007930800000000, 0.0002794800000000, -0.0014429700000000 ] - [ -0.0006237400000000, 0.0006073800000000, 0.0002445200000000 ] - [ -0.0004914800000000, 0.0005220700000000, 0.0003274700000000 ] - [ -0.0006688600000000, 0.0005637600000000, 0.0003323600000000 ] - [ -0.0002771100000000, -0.0005403200000000, -0.0004377000000000 ] - [ -0.0000964000000000, -0.0007850700000000, 0.0003333300000000 ] - [ -0.0001937900000000, -0.0011020200000000, 0.0002206700000000 ] - [ -0.0003041900000000, -0.0010273200000000, 0.0002569500000000 ] - [ -0.0007923200000000, -0.0002121600000000, 0.0000157100000000 ] - [ -0.0007934200000000, -0.0001284400000000, -0.0000388500000000 ] - [ -0.0008091400000000, -0.0002131900000000, -0.0002699000000000 ] - [ -0.0008093200000000, -0.0002241400000000, 0.0002206900000000 ] - [ -0.0017558100000000, -0.0026873100000000, 0.0052012200000000 ] - [ 0.0048082500000000, -0.0003336400000000, 0.0087434200000000 ] - [ -0.0015076500000000, -0.0025690900000000, 0.0048582400000000 ] - [ -0.0017359100000000, -0.0024332500000000, 0.0052127100000000 ] - [ 0.0013069000000000, -0.0027154000000000, 0.0056402200000000 ] - [ 0.0010863400000000, -0.0024999600000000, 0.0064801200000000 ] - [ 0.0012591500000000, -0.0027343100000000, 0.0056061500000000 ] - [ 0.0012706200000000, -0.0027291400000000, 0.0056244000000000 ] - [ -0.0030828100000000, 0.0003906700000000, 0.0050931500000000 ] - [ -0.0031304700000000, 0.0003952900000000, 0.0050622100000000 ] - [ -0.0027491000000000, 0.0001843900000000, 0.0047296600000000 ] - [ -0.0038042000000000, 0.0000119700000000, 0.0047724700000000 ] - [ 0.0029493400000000, -0.0002910400000000, 0.0058591100000000 ] - [ 0.0029497700000000, -0.0002600100000000, 0.0057224200000000 ] - [ 0.0029257800000000, -0.0002635500000000, 0.0057242400000000 ] - [ 0.0030175900000000, -0.0003148000000000, 0.0058227700000000 ] - [ -0.0012155700000000, 0.0017996700000000, 0.0066055100000000 ] - [ -0.0012283700000000, 0.0025154100000000, 0.0053939600000000 ] - [ -0.0013576300000000, 0.0029275500000000, 0.0054710200000000 ] - [ -0.0010949000000000, 0.0028520400000000, 0.0055277100000000 ] - [ 0.0018837800000000, 0.0024263800000000, 0.0058669300000000 ] - [ 0.0015642900000000, 0.0023573200000000, 0.0058393800000000 ] - [ 0.0016998800000000, 0.0025393700000000, 0.0059244300000000 ] - [ 0.0017212900000000, 0.0024204800000000, 0.0056596400000000 ] - [ -0.0029755600000000, -0.0189574700000000, -0.0527019100000000 ] - [ 0.0010601200000000, 0.0018055300000000, -0.0037724100000000 ] - [ 0.0010321200000000, 0.0019124600000000, -0.0036755500000000 ] - [ 0.0010998500000000, 0.0019213000000000, -0.0036786600000000 ] - [ -0.0013250200000000, 0.0020658000000000, -0.0035237900000000 ] - [ -0.0009915400000000, 0.0023524400000000, -0.0034439300000000 ] - [ -0.0021808800000000, -0.0016942100000000, 0.0011593800000000 ] - [ -0.0009974900000000, 0.0017746500000000, -0.0036250500000000 ] - [ 0.0023785500000000, -0.0000644200000000, -0.0034407700000000 ] - [ -0.0010766100000000, 0.0006234100000000, 0.0011263800000000 ] - [ 0.0020104300000000, 0.0000186000000000, -0.0035224700000000 ] - [ 0.0020089700000000, 0.0000287400000000, -0.0036211700000000 ] - [ -0.0023771400000000, 0.0000517800000000, -0.0029429800000000 ] - [ -0.0022886200000000, -0.0000050400000000, -0.0030611600000000 ] - [ -0.0019513000000000, -0.0001871500000000, -0.0027379400000000 ] - [ -0.0022859700000000, -0.0000215800000000, -0.0031573800000000 ] - [ 0.0014904300000000, -0.0020480600000000, -0.0029446900000000 ] - [ 0.0010607600000000, -0.0015360400000000, -0.0027367000000000 ] - [ 0.0011113000000000, -0.0019171200000000, -0.0031585100000000 ] - [ 0.0010330000000000, -0.0022471500000000, -0.0030608900000000 ] - [ -0.0011519200000000, -0.0019654000000000, -0.0030751400000000 ] - [ -0.0011019600000000, -0.0020477000000000, -0.0030065500000000 ] - [ -0.0011001700000000, -0.0019279400000000, -0.0030051400000000 ] - [ -0.0011088300000000, -0.0019385500000000, -0.0028940700000000 ] - [ 0.0041288600000000, 0.0008761900000000, -0.0019111400000000 ] - [ 0.0013515500000000, 0.0030567300000000, 0.0011852700000000 ] - [ 0.0033697500000000, 0.0004398500000000, -0.0022130600000000 ] - [ 0.0036635000000000, 0.0002579200000000, -0.0022300900000000 ] - [ 0.0009896900000000, 0.0032065600000000, -0.0014064600000000 ] - [ 0.0013254700000000, 0.0033065400000000, -0.0018359400000000 ] - [ 0.0012764200000000, 0.0032646400000000, -0.0018158100000000 ] - [ 0.0014252200000000, 0.0033520900000000, -0.0014259200000000 ] - [ 0.0019703800000000, -0.0023643100000000, -0.0026579200000000 ] - [ 0.0025338100000000, -0.0019861700000000, -0.0026994400000000 ] - [ 0.0027373400000000, -0.0019358600000000, -0.0029481100000000 ] - [ 0.0019915500000000, -0.0023861100000000, -0.0024692600000000 ] - [ -0.0021545500000000, 0.0027006400000000, -0.0015700700000000 ] - [ -0.0022627300000000, 0.0027339400000000, -0.0016805100000000 ] - [ -0.0021674600000000, 0.0027959000000000, -0.0016721800000000 ] - [ -0.0021883800000000, 0.0027125300000000, -0.0017386700000000 ] - [ -0.0012009000000000, -0.0030649300000000, -0.0022307100000000 ] - [ -0.0012282400000000, -0.0031332400000000, -0.0022304300000000 ] - [ 0.0013747500000000, 0.0007290300000000, 0.0033758900000000 ] - [ -0.0014625900000000, -0.0031662700000000, -0.0021571300000000 ] - [ -0.0034570800000000, -0.0006075300000000, -0.0015231200000000 ] - [ -0.0033621400000000, -0.0005803800000000, -0.0018796700000000 ] - [ -0.0034726900000000, -0.0004621500000000, -0.0019011600000000 ] - [ -0.0034266000000000, -0.0004776000000000, -0.0018861400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0007114900000000, 0.0008557700000000, -0.0014909300000000 ] - [ 0.0007918000000000, 0.0038296700000000, -0.0015867600000000 ] - [ 0.0013934800000000, -0.0002607500000000, -0.0023674500000000 ] - [ 0.0002386900000000, 0.0011423100000000, -0.0014330000000000 ] - [ -0.0009655200000000, 0.0005593900000000, 0.0002958700000000 ] - [ -0.0008777800000000, 0.0009219800000000, -0.0003078200000000 ] - [ -0.0007861800000000, 0.0008900100000000, -0.0006976700000000 ] - [ -0.0011323100000000, 0.0006931100000000, -0.0006066800000000 ] - [ -0.0026040400000000, -0.0159052100000000, -0.0120394700000000 ] - [ 0.0005300900000000, 0.0001554300000000, -0.0010524600000000 ] - [ 0.0010365900000000, 0.0006299500000000, -0.0011032800000000 ] - [ 0.0010781200000000, 0.0005485700000000, -0.0011048300000000 ] - [ -0.0012854600000000, -0.0004320400000000, -0.0004315900000000 ] - [ -0.0012942700000000, -0.0005094800000000, -0.0002013100000000 ] - [ -0.0011809900000000, -0.0003972000000000, -0.0001746600000000 ] - [ -0.0012567800000000, -0.0003326000000000, -0.0002961300000000 ] - [ 0.0009675300000000, -0.0007481100000000, -0.0005607500000000 ] - [ 0.0010660600000000, -0.0020660300000000, 0.0019766900000000 ] - [ 0.0008819200000000, -0.0005817600000000, -0.0005962000000000 ] - [ 0.0006993600000000, -0.0005449400000000, -0.0006406600000000 ] - [ -0.0000436600000000, -0.0014841700000000, -0.0003853600000000 ] - [ -0.0005174000000000, -0.0013460600000000, 0.0000553500000000 ] - [ -0.0001542200000000, -0.0010908200000000, -0.0004543600000000 ] - [ -0.0001212800000000, -0.0013556800000000, -0.0003984100000000 ] - [ 0.0010413600000000, -0.0003306300000000, 0.0000333000000000 ] - [ 0.0044239200000000, -0.0024787200000000, -0.0032848400000000 ] - [ 0.0011549000000000, 0.0006763800000000, 0.0001321200000000 ] - [ 0.0006443900000000, 0.0004430800000000, 0.0001883600000000 ] - [ 0.0006439700000000, 0.0007219100000000, 0.0003517600000000 ] - [ -0.0025778200000000, 0.0051040700000000, -0.0136649100000000 ] - [ 0.0003085000000000, 0.0007212000000000, 0.0003367600000000 ] - [ 0.0001534600000000, 0.0008575900000000, 0.0003457800000000 ] - [ 0.0004491900000000, -0.0006092000000000, 0.0004508900000000 ] - [ 0.0002579400000000, -0.0011949700000000, 0.0002301700000000 ] - [ 0.0029565600000000, -0.0007334000000000, 0.0005635800000000 ] - [ -0.0003607500000000, 0.0011816800000000, 0.0005057500000000 ] - [ -0.0004284000000000, 0.0008429700000000, 0.0027418300000000 ] - [ -0.0005937400000000, 0.0005249200000000, 0.0010559500000000 ] - [ -0.0007251200000000, 0.0006100000000000, 0.0009723700000000 ] - [ -0.0005486300000000, 0.0005693300000000, 0.0009683500000000 ] - [ -0.0000960700000000, -0.0010709900000000, 0.0017447400000000 ] - [ -0.0002751400000000, -0.0008253300000000, 0.0009669100000000 ] - [ -0.0001782700000000, -0.0005092600000000, 0.0010806800000000 ] - [ -0.0000661400000000, -0.0005838400000000, 0.0010442300000000 ] - [ -0.0007915700000000, -0.0002741600000000, 0.0012864700000000 ] - [ -0.0007898200000000, -0.0003560200000000, 0.0013416900000000 ] - [ -0.0007744600000000, -0.0002740600000000, 0.0015717500000000 ] - [ -0.0007750900000000, -0.0002622000000000, 0.0010812300000000 ] - [ -0.0016377800000000, -0.0021810500000000, 0.0057081500000000 ] - [ -0.0081253200000000, -0.0045339500000000, 0.0021891700000000 ] - [ -0.0018898700000000, -0.0023073100000000, 0.0060464600000000 ] - [ -0.0016585000000000, -0.0024390500000000, 0.0056956100000000 ] - [ 0.0011955000000000, -0.0026491000000000, 0.0052672600000000 ] - [ 0.0014174700000000, -0.0028655600000000, 0.0044065300000000 ] - [ 0.0012399000000000, -0.0026234600000000, 0.0053019000000000 ] - [ 0.0012298400000000, -0.0026303000000000, 0.0052843200000000 ] - [ -0.0028195300000000, 0.0001260200000000, 0.0058118700000000 ] - [ -0.0027675300000000, 0.0001113500000000, 0.0058386700000000 ] - [ -0.0031407400000000, 0.0003255300000000, 0.0061745400000000 ] - [ -0.0020999900000000, 0.0004904200000000, 0.0061348500000000 ] - [ 0.0029518700000000, -0.0002205700000000, 0.0050443700000000 ] - [ 0.0029418500000000, -0.0002527500000000, 0.0051839300000000 ] - [ 0.0029620400000000, -0.0002488300000000, 0.0051819500000000 ] - [ 0.0028743700000000, -0.0001978700000000, 0.0050839900000000 ] - [ -0.0012870500000000, 0.0035668800000000, 0.0042779900000000 ] - [ -0.0012750900000000, 0.0028524500000000, 0.0055116800000000 ] - [ -0.0011441600000000, 0.0024412600000000, 0.0054340700000000 ] - [ -0.0014069600000000, 0.0025121400000000, 0.0053809700000000 ] - [ 0.0015105700000000, 0.0024440700000000, 0.0050425200000000 ] - [ 0.0018371400000000, 0.0025194100000000, 0.0050678400000000 ] - [ 0.0016951600000000, 0.0023293200000000, 0.0049864900000000 ] - [ 0.0016782100000000, 0.0024551100000000, 0.0052501000000000 ] - [ 0.0052274400000000, 0.0230836300000000, 0.0447828300000000 ] - [ 0.0011412200000000, 0.0020008400000000, -0.0029446700000000 ] - [ 0.0011714800000000, 0.0019000700000000, -0.0030387600000000 ] - [ 0.0011076900000000, 0.0018902300000000, -0.0030342900000000 ] - [ -0.0008532400000000, 0.0017318400000000, -0.0032064700000000 ] - [ -0.0011889200000000, 0.0014467200000000, -0.0032868800000000 ] - [ -0.0000310700000000, 0.0054432400000000, -0.0078461600000000 ] - [ -0.0011825000000000, 0.0020236600000000, -0.0031071000000000 ] - [ 0.0020156600000000, 0.0000541600000000, -0.0032828600000000 ] - [ 0.0054981000000000, -0.0006300300000000, -0.0078793300000000 ] - [ 0.0023806000000000, -0.0000259700000000, -0.0032014900000000 ] - [ 0.0023811500000000, -0.0000388000000000, -0.0031016700000000 ] - [ -0.0020088100000000, -0.0000438200000000, -0.0037854900000000 ] - [ -0.0021011800000000, 0.0000147200000000, -0.0036662900000000 ] - [ -0.0024303200000000, 0.0001969400000000, -0.0039917100000000 ] - [ -0.0020943000000000, 0.0000304500000000, -0.0035731800000000 ] - [ 0.0006903100000000, -0.0017525700000000, -0.0037864000000000 ] - [ 0.0011204600000000, -0.0022748200000000, -0.0039896100000000 ] - [ 0.0010657600000000, -0.0018813900000000, -0.0035734800000000 ] - [ 0.0011502000000000, -0.0015570300000000, -0.0036662900000000 ] - [ -0.0010491300000000, -0.0018330200000000, -0.0036449300000000 ] - [ -0.0010978100000000, -0.0017553000000000, -0.0037131700000000 ] - [ -0.0011069400000000, -0.0018826300000000, -0.0037090100000000 ] - [ -0.0010925600000000, -0.0018656500000000, -0.0038248000000000 ] - [ 0.0026595800000000, 0.0001667700000000, -0.0021443900000000 ] - [ 0.0054056400000000, -0.0019632400000000, -0.0052141700000000 ] - [ 0.0034138700000000, 0.0005991200000000, -0.0018385100000000 ] - [ 0.0031300800000000, 0.0007811700000000, -0.0018208700000000 ] - [ 0.0015125400000000, 0.0032047700000000, -0.0026376000000000 ] - [ 0.0011767300000000, 0.0031067400000000, -0.0022027200000000 ] - [ 0.0012300500000000, 0.0031534300000000, -0.0022171300000000 ] - [ 0.0010785600000000, 0.0030640600000000, -0.0026124100000000 ] - [ 0.0023271300000000, -0.0029885100000000, -0.0013893100000000 ] - [ 0.0017571000000000, -0.0033751700000000, -0.0013481800000000 ] - [ 0.0015630600000000, -0.0033774400000000, -0.0011057900000000 ] - [ 0.0023026000000000, -0.0029676100000000, -0.0015807300000000 ] - [ -0.0021398300000000, 0.0026601600000000, -0.0024785400000000 ] - [ -0.0020263700000000, 0.0026191900000000, -0.0023789600000000 ] - [ -0.0021224000000000, 0.0025540000000000, -0.0023790000000000 ] - [ -0.0021011300000000, 0.0026391000000000, -0.0023202400000000 ] - [ -0.0013086200000000, -0.0033508600000000, -0.0018083500000000 ] - [ -0.0012748000000000, -0.0032826300000000, -0.0018127100000000 ] - [ -0.0038962400000000, -0.0071890600000000, -0.0074814700000000 ] - [ -0.0010471300000000, -0.0032555900000000, -0.0018759100000000 ] - [ -0.0033373000000000, -0.0004316000000000, -0.0025277200000000 ] - [ -0.0034254000000000, -0.0004569100000000, -0.0021790100000000 ] - [ -0.0033209800000000, -0.0005720300000000, -0.0021539000000000 ] - [ -0.0033569000000000, -0.0005591900000000, -0.0021694500000000 ]- atom: 97 displacement: [ 0.0100000000000000, -0.0000000001149836, 0.0000000000000000 ] forces: - [ -0.0007282400000000, -0.0000405300000000, -0.0007118700000000 ] - [ 0.0489759100000000, 0.0085364200000000, 0.0095225400000000 ] - [ 0.0004415700000000, 0.0017242900000000, -0.0005895100000000 ] - [ -0.0001048300000000, 0.0016248400000000, -0.0006243600000000 ] - [ -0.0013662500000000, 0.0007791700000000, -0.0005818100000000 ] - [ 0.0065744700000000, 0.0000613800000000, -0.0049084800000000 ] - [ -0.0009193100000000, 0.0008739900000000, -0.0003510700000000 ] - [ -0.0014509000000000, 0.0012674000000000, -0.0005585600000000 ] - [ 0.0006923700000000, -0.0000804000000000, -0.0009116400000000 ] - [ 0.0020276300000000, 0.0016331700000000, -0.0006990000000000 ] - [ 0.0014975300000000, 0.0001916600000000, -0.0006693200000000 ] - [ 0.0005905100000000, 0.0010017300000000, -0.0009568200000000 ] - [ -0.0012326700000000, 0.0002546100000000, -0.0018314500000000 ] - [ -0.0014144000000000, -0.0003939700000000, -0.0005220400000000 ] - [ -0.0012633100000000, -0.0002848600000000, -0.0008257000000000 ] - [ -0.0005770300000000, -0.0005719100000000, -0.0006538300000000 ] - [ 0.0009692100000000, -0.0009288200000000, -0.0005769800000000 ] - [ 0.0008131200000000, -0.0008113300000000, -0.0007703800000000 ] - [ 0.0009233500000000, -0.0006088100000000, -0.0008699500000000 ] - [ 0.0009112100000000, -0.0008301300000000, -0.0007848100000000 ] - [ -0.0002327400000000, -0.0012485600000000, -0.0009449800000000 ] - [ -0.0001542100000000, -0.0011453600000000, -0.0005714800000000 ] - [ -0.0002955600000000, -0.0011689700000000, -0.0009753400000000 ] - [ -0.0002571700000000, -0.0011070800000000, -0.0007151000000000 ] - [ 0.0001258100000000, 0.0002382300000000, 0.0016776500000000 ] - [ 0.0007766500000000, -0.0001394700000000, -0.0007159900000000 ] - [ 0.0009223500000000, 0.0002332700000000, 0.0003323300000000 ] - [ 0.0008162600000000, 0.0004517900000000, 0.0006450700000000 ] - [ 0.0083889300000000, -0.0110446800000000, 0.0013969100000000 ] - [ -0.0022038800000000, 0.0015914600000000, 0.0013874600000000 ] - [ 0.0006395900000000, 0.0025752600000000, 0.0004848400000000 ] - [ 0.0003143800000000, -0.0000458700000000, 0.0009004300000000 ] - [ 0.0006475600000000, -0.0006195000000000, 0.0003954300000000 ] - [ 0.0004582600000000, -0.0005290000000000, 0.0005075500000000 ] - [ 0.0004699800000000, -0.0004740600000000, 0.0006688000000000 ] - [ 0.0008709600000000, -0.0006573300000000, 0.0004735000000000 ] - [ -0.0008631200000000, 0.0002527800000000, 0.0009446000000000 ] - [ 0.0013672500000000, 0.0026778700000000, 0.0007956000000000 ] - [ -0.0012935900000000, 0.0003218900000000, 0.0008071300000000 ] - [ -0.0010141800000000, 0.0011714200000000, 0.0021286900000000 ] - [ -0.0002808200000000, -0.0007661700000000, 0.0005632500000000 ] - [ -0.0001261000000000, -0.0008384600000000, 0.0005088900000000 ] - [ -0.0002270900000000, -0.0008142000000000, 0.0005267000000000 ] - [ -0.0002259500000000, -0.0007701800000000, 0.0005835200000000 ] - [ -0.0009668600000000, -0.0002134900000000, 0.0004917700000000 ] - [ -0.0003588700000000, -0.0000062600000000, 0.0022947700000000 ] - [ -0.0008241100000000, -0.0003775300000000, 0.0006500900000000 ] - [ -0.0009545100000000, 0.0000980000000000, 0.0004672900000000 ] - [ -0.0000621200000000, -0.0032823800000000, 0.0046098400000000 ] - [ 0.0040798700000000, -0.0011752400000000, 0.0067128700000000 ] - [ -0.0021317700000000, -0.0030450400000000, 0.0054355400000000 ] - [ -0.0010859700000000, -0.0023509000000000, 0.0053227300000000 ] - [ 0.0014818600000000, -0.0089591400000000, 0.0113474600000000 ] - [ 0.0015074500000000, -0.0027057000000000, 0.0051473000000000 ] - [ 0.0014119900000000, -0.0034106600000000, 0.0051482700000000 ] - [ 0.0012302600000000, -0.0024374600000000, 0.0054763400000000 ] - [ -0.0031320000000000, 0.0002777400000000, 0.0055221600000000 ] - [ -0.0028127500000000, 0.0001240300000000, 0.0055133800000000 ] - [ -0.0025863000000000, 0.0001180700000000, 0.0052242700000000 ] - [ -0.0034213100000000, 0.0004410000000000, 0.0057799100000000 ] - [ 0.0030482500000000, -0.0002115900000000, 0.0055360600000000 ] - [ 0.0024552400000000, -0.0006566900000000, 0.0059257800000000 ] - [ 0.0031637500000000, -0.0003898400000000, 0.0055428600000000 ] - [ 0.0032359700000000, -0.0005579100000000, 0.0052828500000000 ] - [ -0.0012260000000000, 0.0026679700000000, 0.0055618400000000 ] - [ -0.0012886100000000, 0.0027766600000000, 0.0054863200000000 ] - [ -0.0012542800000000, 0.0027176600000000, 0.0055444700000000 ] - [ -0.0012452000000000, 0.0025916900000000, 0.0054832700000000 ] - [ 0.0018037000000000, 0.0024913600000000, 0.0055549000000000 ] - [ 0.0015920300000000, 0.0024321200000000, 0.0054344000000000 ] - [ 0.0017657600000000, 0.0024922900000000, 0.0055458600000000 ] - [ 0.0017157700000000, 0.0023572000000000, 0.0055429200000000 ] - [ 0.0017952800000000, 0.0020544800000000, -0.0026268700000000 ] - [ 0.0007055400000000, 0.0001132900000000, -0.0053903000000000 ] - [ 0.0010877500000000, 0.0020554500000000, -0.0033873400000000 ] - [ 0.0010651200000000, 0.0017560100000000, -0.0030905600000000 ] - [ 0.0010571800000000, 0.0038899700000000, -0.0037265000000000 ] - [ 0.0032889700000000, -0.0010647800000000, -0.0036970300000000 ] - [ -0.0006049400000000, 0.0017596700000000, -0.0036939200000000 ] - [ -0.0006406100000000, 0.0016857400000000, -0.0037705900000000 ] - [ 0.0023176400000000, -0.0000460200000000, -0.0034971100000000 ] - [ 0.0022698500000000, 0.0001587200000000, -0.0031534300000000 ] - [ 0.0021939500000000, 0.0000064000000000, -0.0032432000000000 ] - [ 0.0022590600000000, -0.0000571800000000, -0.0033032500000000 ] - [ -0.0019253700000000, -0.0001494200000000, -0.0034414000000000 ] - [ -0.0013510500000000, 0.0006382100000000, -0.0080996900000000 ] - [ -0.0022356600000000, 0.0000873300000000, -0.0035148100000000 ] - [ -0.0020284300000000, -0.0004246900000000, -0.0032986400000000 ] - [ 0.0011276700000000, -0.0019697400000000, -0.0032540100000000 ] - [ 0.0010299500000000, -0.0018152700000000, -0.0033416200000000 ] - [ 0.0011006100000000, -0.0018733900000000, -0.0032604000000000 ] - [ 0.0011396700000000, -0.0019665700000000, -0.0033140200000000 ] - [ -0.0013507800000000, -0.0020049000000000, -0.0033009000000000 ] - [ -0.0009631000000000, -0.0018833200000000, -0.0033921800000000 ] - [ -0.0010806700000000, -0.0019860500000000, -0.0032815200000000 ] - [ -0.0012045400000000, -0.0018804300000000, -0.0033273300000000 ] - [ -0.0773359800000000, 0.0092149400000000, -0.0161537800000000 ] - [ 0.0038625000000000, 0.0004392700000000, -0.0019768400000000 ] - [ 0.0037062600000000, 0.0003117600000000, -0.0020716600000000 ] - [ 0.0032010500000000, 0.0007655300000000, -0.0022048100000000 ] - [ 0.0014898700000000, 0.0032495500000000, -0.0021286600000000 ] - [ 0.0010476700000000, 0.0029792700000000, -0.0020737900000000 ] - [ 0.0011528500000000, 0.0044618000000000, 0.0015148300000000 ] - [ 0.0014915100000000, 0.0032786000000000, -0.0022597700000000 ] - [ 0.0022758500000000, -0.0022559000000000, -0.0022566100000000 ] - [ 0.0039817300000000, -0.0028256900000000, 0.0001337500000000 ] - [ 0.0021933400000000, -0.0028312800000000, -0.0018596900000000 ] - [ 0.0020731600000000, -0.0029282800000000, -0.0020745700000000 ] - [ -0.0021816800000000, 0.0026888100000000, -0.0018707400000000 ] - [ -0.0022146800000000, 0.0030481400000000, -0.0024469600000000 ] - [ -0.0021756900000000, 0.0028026400000000, -0.0015135500000000 ] - [ -0.0020868500000000, 0.0025477100000000, -0.0020622200000000 ] - [ -0.0013063900000000, -0.0032044600000000, -0.0019501800000000 ] - [ -0.0011325500000000, -0.0034244500000000, -0.0017910100000000 ] - [ -0.0010863400000000, -0.0031420600000000, -0.0018990300000000 ] - [ -0.0015204500000000, -0.0034665800000000, -0.0022960000000000 ] - [ -0.0033088900000000, -0.0005374400000000, -0.0020546900000000 ] - [ -0.0034396500000000, -0.0004977400000000, -0.0019752100000000 ] - [ -0.0034106000000000, -0.0005201600000000, -0.0019783400000000 ] - [ -0.0034539300000000, -0.0005864300000000, -0.0018597500000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000001149836, 0.0000000000000000 ] forces: - [ 0.0012492000000000, 0.0024516300000000, -0.0007204000000000 ] - [ -0.0507422500000000, -0.0063969400000000, -0.0117331000000000 ] - [ 0.0000828700000000, 0.0007043100000000, -0.0008402300000000 ] - [ 0.0006301500000000, 0.0007999600000000, -0.0008090300000000 ] - [ -0.0004840200000000, 0.0008411300000000, -0.0008578400000000 ] - [ -0.0084066900000000, 0.0015839300000000, 0.0033331200000000 ] - [ -0.0009330900000000, 0.0007444700000000, -0.0010873800000000 ] - [ -0.0004034200000000, 0.0003539800000000, -0.0008814500000000 ] - [ 0.0016376600000000, 0.0008441400000000, -0.0005273300000000 ] - [ 0.0003053100000000, -0.0008719600000000, -0.0007419100000000 ] - [ 0.0008356400000000, 0.0005691100000000, -0.0007732900000000 ] - [ 0.0017388600000000, -0.0002315700000000, -0.0004838800000000 ] - [ -0.0011024400000000, -0.0010231400000000, 0.0004043500000000 ] - [ -0.0009179300000000, -0.0003710200000000, -0.0009200100000000 ] - [ -0.0010711700000000, -0.0004772800000000, -0.0006188600000000 ] - [ -0.0017565800000000, -0.0001919500000000, -0.0007882100000000 ] - [ 0.0008813600000000, -0.0006955200000000, -0.0008595200000000 ] - [ 0.0010380000000000, -0.0008081500000000, -0.0006655600000000 ] - [ 0.0009308900000000, -0.0010125400000000, -0.0005673200000000 ] - [ 0.0009408900000000, -0.0007939400000000, -0.0006497400000000 ] - [ -0.0002849900000000, -0.0011810900000000, -0.0004833100000000 ] - [ -0.0003683600000000, -0.0012882500000000, -0.0008613000000000 ] - [ -0.0002214000000000, -0.0012629700000000, -0.0004539100000000 ] - [ -0.0002650600000000, -0.0013255700000000, -0.0007160900000000 ] - [ 0.0014607500000000, 0.0002442700000000, -0.0003621200000000 ] - [ 0.0008048300000000, 0.0006172400000000, 0.0020313500000000 ] - [ 0.0006650700000000, 0.0002506200000000, 0.0009755000000000 ] - [ 0.0007666900000000, 0.0000348300000000, 0.0006609400000000 ] - [ -0.0079499200000000, 0.0123479200000000, -0.0001352700000000 ] - [ 0.0025830300000000, 0.0000121100000000, -0.0000874300000000 ] - [ -0.0002657500000000, -0.0009677600000000, 0.0008165700000000 ] - [ 0.0000618000000000, 0.0016568600000000, 0.0004026700000000 ] - [ 0.0005720100000000, -0.0005109000000000, 0.0009108800000000 ] - [ 0.0007568400000000, -0.0006034000000000, 0.0007958100000000 ] - [ 0.0007492400000000, -0.0006584800000000, 0.0006376100000000 ] - [ 0.0003475200000000, -0.0004757500000000, 0.0008315500000000 ] - [ -0.0003526900000000, 0.0008816900000000, 0.0003536000000000 ] - [ -0.0025865500000000, -0.0015537100000000, 0.0005115700000000 ] - [ 0.0000836600000000, 0.0008125700000000, 0.0004967200000000 ] - [ -0.0002073300000000, -0.0000363900000000, -0.0008267300000000 ] - [ -0.0000905900000000, -0.0008466700000000, 0.0007399900000000 ] - [ -0.0002441900000000, -0.0007735700000000, 0.0007959400000000 ] - [ -0.0001442900000000, -0.0007990300000000, 0.0007767900000000 ] - [ -0.0001445000000000, -0.0008430300000000, 0.0007198300000000 ] - [ -0.0006165700000000, -0.0002737000000000, 0.0008124300000000 ] - [ -0.0012299000000000, -0.0004806200000000, -0.0009927200000000 ] - [ -0.0007592100000000, -0.0001089400000000, 0.0006531300000000 ] - [ -0.0006314600000000, -0.0005846500000000, 0.0008345500000000 ] - [ -0.0032845500000000, -0.0016247700000000, 0.0062979700000000 ] - [ -0.0075411900000000, -0.0037518600000000, 0.0041868500000000 ] - [ -0.0012627600000000, -0.0018490300000000, 0.0054779400000000 ] - [ -0.0022952100000000, -0.0025284500000000, 0.0055961400000000 ] - [ 0.0010074900000000, 0.0035828200000000, -0.0004343100000000 ] - [ 0.0010039100000000, -0.0026529200000000, 0.0057695700000000 ] - [ 0.0011008200000000, -0.0019514900000000, 0.0057662700000000 ] - [ 0.0012818200000000, -0.0029234100000000, 0.0054465100000000 ] - [ -0.0027716700000000, 0.0002184800000000, 0.0053884500000000 ] - [ -0.0030929700000000, 0.0003708700000000, 0.0053992400000000 ] - [ -0.0033166300000000, 0.0003804100000000, 0.0056856000000000 ] - [ -0.0024800400000000, 0.0000568200000000, 0.0051308400000000 ] - [ 0.0028590700000000, -0.0002871700000000, 0.0053757300000000 ] - [ 0.0034452200000000, 0.0001563300000000, 0.0049893300000000 ] - [ 0.0027298200000000, -0.0001088700000000, 0.0053668900000000 ] - [ 0.0026639300000000, 0.0000571100000000, 0.0056293200000000 ] - [ -0.0012909300000000, 0.0026961600000000, 0.0053508800000000 ] - [ -0.0012300300000000, 0.0025876200000000, 0.0054254200000000 ] - [ -0.0012636200000000, 0.0026470300000000, 0.0053685800000000 ] - [ -0.0012721900000000, 0.0027705800000000, 0.0054297000000000 ] - [ 0.0015871600000000, 0.0023963900000000, 0.0053613200000000 ] - [ 0.0017999400000000, 0.0024582000000000, 0.0054809000000000 ] - [ 0.0016238900000000, 0.0023912200000000, 0.0053699200000000 ] - [ 0.0016746700000000, 0.0025302500000000, 0.0053730800000000 ] - [ 0.0004016300000000, 0.0017680200000000, -0.0040925300000000 ] - [ 0.0014814600000000, 0.0037130100000000, -0.0013260300000000 ] - [ 0.0011101900000000, 0.0017664900000000, -0.0033340900000000 ] - [ 0.0011333200000000, 0.0020668900000000, -0.0036253400000000 ] - [ -0.0032074400000000, -0.0000435800000000, -0.0030059300000000 ] - [ -0.0055714800000000, 0.0049161800000000, -0.0030257500000000 ] - [ -0.0015964000000000, 0.0020435300000000, -0.0030311700000000 ] - [ -0.0015533200000000, 0.0021255300000000, -0.0029550100000000 ] - [ 0.0020808900000000, 0.0000507000000000, -0.0032301300000000 ] - [ 0.0021292300000000, -0.0001535000000000, -0.0035729500000000 ] - [ 0.0022009000000000, -0.0000021600000000, -0.0034844100000000 ] - [ 0.0021394800000000, 0.0000613800000000, -0.0034229900000000 ] - [ -0.0024657800000000, 0.0001488800000000, -0.0032869700000000 ] - [ -0.0030590200000000, -0.0006477800000000, 0.0013962100000000 ] - [ -0.0021555600000000, -0.0000895600000000, -0.0032117400000000 ] - [ -0.0023637400000000, 0.0004221800000000, -0.0034291000000000 ] - [ 0.0010683800000000, -0.0018365700000000, -0.0034752100000000 ] - [ 0.0011673000000000, -0.0019911300000000, -0.0033862800000000 ] - [ 0.0010921000000000, -0.0019308700000000, -0.0034706100000000 ] - [ 0.0010571600000000, -0.0018392200000000, -0.0034152200000000 ] - [ -0.0008440500000000, -0.0018093100000000, -0.0034191800000000 ] - [ -0.0012337200000000, -0.0019315800000000, -0.0033248400000000 ] - [ -0.0011185700000000, -0.0018374900000000, -0.0034327400000000 ] - [ -0.0009933800000000, -0.0019376500000000, -0.0033899200000000 ] - [ 0.0864439100000000, -0.0075617700000000, 0.0130650600000000 ] - [ 0.0029386200000000, 0.0006123800000000, -0.0020785500000000 ] - [ 0.0030884000000000, 0.0007383000000000, -0.0019864900000000 ] - [ 0.0036023100000000, 0.0002842200000000, -0.0018517700000000 ] - [ 0.0010062400000000, 0.0031799700000000, -0.0019225400000000 ] - [ 0.0014531400000000, 0.0034476200000000, -0.0019724400000000 ] - [ 0.0013312400000000, 0.0019710500000000, -0.0055921900000000 ] - [ 0.0010083400000000, 0.0031463100000000, -0.0017859900000000 ] - [ 0.0020325600000000, -0.0030990500000000, -0.0018071000000000 ] - [ 0.0003381200000000, -0.0025381700000000, -0.0042068500000000 ] - [ 0.0021131300000000, -0.0025267400000000, -0.0022038300000000 ] - [ 0.0022311500000000, -0.0024265600000000, -0.0019832100000000 ] - [ -0.0021275100000000, 0.0026739300000000, -0.0021924700000000 ] - [ -0.0020906900000000, 0.0023100300000000, -0.0016160700000000 ] - [ -0.0021270500000000, 0.0025513000000000, -0.0025516100000000 ] - [ -0.0022168500000000, 0.0028098400000000, -0.0020007100000000 ] - [ -0.0011927700000000, -0.0032244400000000, -0.0020990500000000 ] - [ -0.0013657900000000, -0.0030081400000000, -0.0022601400000000 ] - [ -0.0014142300000000, -0.0032866800000000, -0.0021489000000000 ] - [ -0.0009801200000000, -0.0029629900000000, -0.0017497600000000 ] - [ -0.0034935400000000, -0.0005101300000000, -0.0020087000000000 ] - [ -0.0033614500000000, -0.0005495200000000, -0.0020894400000000 ] - [ -0.0033903900000000, -0.0005273200000000, -0.0020854000000000 ] - [ -0.0033442000000000, -0.0004605100000000, -0.0022030300000000 ]- atom: 97 displacement: [ -0.0049999999047576, 0.0086602540928326, 0.0000000000000000 ] forces: - [ 0.0009043700000000, 0.0018220500000000, -0.0007109200000000 ] - [ -0.0152612200000000, 0.0022792500000000, -0.0018092200000000 ] - [ -0.0002084200000000, 0.0006500500000000, -0.0008677600000000 ] - [ 0.0013494800000000, 0.0002605200000000, -0.0013775000000000 ] - [ -0.0006281100000000, 0.0009548900000000, -0.0008214600000000 ] - [ -0.0058431600000000, 0.0064898600000000, -0.0075912400000000 ] - [ -0.0010058000000000, 0.0005843800000000, -0.0010031100000000 ] - [ -0.0003493900000000, 0.0002178600000000, -0.0008080600000000 ] - [ 0.0015218700000000, 0.0003990700000000, -0.0006102000000000 ] - [ 0.0004208800000000, -0.0008932200000000, -0.0008672100000000 ] - [ 0.0009959000000000, 0.0005645100000000, -0.0007707700000000 ] - [ 0.0016545800000000, -0.0001450800000000, -0.0003622800000000 ] - [ -0.0009060600000000, 0.0000559100000000, -0.0014638100000000 ] - [ -0.0010960000000000, -0.0003948500000000, -0.0009745700000000 ] - [ -0.0010497500000000, -0.0005065200000000, -0.0006049800000000 ] - [ -0.0016313400000000, -0.0002744300000000, -0.0006509400000000 ] - [ 0.0008497500000000, -0.0006443100000000, -0.0009674600000000 ] - [ 0.0010538400000000, -0.0008153800000000, -0.0007469400000000 ] - [ 0.0009096000000000, -0.0009998700000000, -0.0006527300000000 ] - [ 0.0009368900000000, -0.0007859300000000, -0.0007051400000000 ] - [ -0.0002878600000000, -0.0011184100000000, -0.0004354200000000 ] - [ -0.0003455600000000, -0.0012562300000000, -0.0007826500000000 ] - [ -0.0003224200000000, -0.0011937400000000, -0.0008435100000000 ] - [ -0.0002813500000000, -0.0012932600000000, -0.0007526500000000 ] - [ 0.0017252000000000, 0.0002383800000000, 0.0002493700000000 ] - [ 0.0010933200000000, 0.0010354100000000, 0.0009087000000000 ] - [ 0.0005680800000000, 0.0003343700000000, 0.0008725000000000 ] - [ 0.0007106000000000, -0.0000115400000000, 0.0006320100000000 ] - [ -0.0153660500000000, 0.0372683700000000, 0.0013458300000000 ] - [ 0.0005422200000000, 0.0007743000000000, 0.0005916400000000 ] - [ -0.0006378500000000, -0.0018199500000000, 0.0010198800000000 ] - [ 0.0002044100000000, 0.0013090900000000, 0.0004932800000000 ] - [ 0.0005860100000000, -0.0004734800000000, 0.0006760900000000 ] - [ 0.0007494800000000, -0.0005896800000000, 0.0007753200000000 ] - [ 0.0007445000000000, -0.0007351000000000, 0.0006312500000000 ] - [ 0.0002927700000000, -0.0004608300000000, 0.0006446600000000 ] - [ -0.0002852800000000, 0.0007132800000000, 0.0004489300000000 ] - [ -0.0023266600000000, -0.0016212400000000, 0.0013046800000000 ] - [ -0.0009698500000000, 0.0008948400000000, 0.0010201900000000 ] - [ -0.0001900300000000, 0.0001407500000000, -0.0015854400000000 ] - [ -0.0001252800000000, -0.0008409600000000, 0.0006440100000000 ] - [ -0.0002062400000000, -0.0007555500000000, 0.0006679100000000 ] - [ -0.0002117100000000, -0.0008063500000000, 0.0007112600000000 ] - [ -0.0001525800000000, -0.0008876900000000, 0.0006859200000000 ] - [ -0.0007193400000000, 0.0001677500000000, 0.0007462700000000 ] - [ -0.0009800900000000, -0.0003854000000000, -0.0003351400000000 ] - [ -0.0008686800000000, -0.0003791900000000, 0.0006476400000000 ] - [ -0.0006647500000000, -0.0005708300000000, 0.0008881800000000 ] - [ -0.0018819300000000, -0.0020348600000000, 0.0058390000000000 ] - [ -0.0017925800000000, -0.0025917500000000, 0.0050448800000000 ] - [ -0.0008326500000000, 0.0003217200000000, 0.0056669400000000 ] - [ -0.0021853400000000, -0.0020388200000000, 0.0057095800000000 ] - [ -0.0016808300000000, 0.0027161700000000, -0.0028703400000000 ] - [ 0.0011546300000000, -0.0027076600000000, 0.0055656100000000 ] - [ 0.0012026600000000, -0.0018523600000000, 0.0057406500000000 ] - [ 0.0012867600000000, -0.0027698700000000, 0.0053909300000000 ] - [ -0.0028209000000000, 0.0001609900000000, 0.0054266200000000 ] - [ -0.0030941800000000, 0.0004053100000000, 0.0053927900000000 ] - [ -0.0032546800000000, 0.0003739900000000, 0.0056105300000000 ] - [ -0.0026648900000000, 0.0001166400000000, 0.0054114900000000 ] - [ 0.0028330500000000, -0.0002224600000000, 0.0053779300000000 ] - [ 0.0033371700000000, 0.0000709700000000, 0.0051125700000000 ] - [ 0.0034902800000000, -0.0004979200000000, 0.0057827100000000 ] - [ 0.0028364400000000, -0.0001555800000000, 0.0055346800000000 ] - [ -0.0012828000000000, 0.0026711300000000, 0.0054195100000000 ] - [ -0.0012317800000000, 0.0025680500000000, 0.0054757500000000 ] - [ -0.0012403400000000, 0.0026898600000000, 0.0054320500000000 ] - [ -0.0012712000000000, 0.0027882300000000, 0.0054497700000000 ] - [ 0.0016103700000000, 0.0023095300000000, 0.0054431200000000 ] - [ 0.0017715300000000, 0.0024431300000000, 0.0054862100000000 ] - [ 0.0017399000000000, 0.0024777000000000, 0.0054601500000000 ] - [ 0.0016908100000000, 0.0025344800000000, 0.0054313600000000 ] - [ 0.0009367700000000, 0.0017966300000000, -0.0034193700000000 ] - [ 0.0004680700000000, 0.0042146400000000, -0.0001828000000000 ] - [ 0.0010490500000000, 0.0017832300000000, -0.0034189000000000 ] - [ 0.0011850900000000, 0.0021180400000000, -0.0037202100000000 ] - [ -0.0015081900000000, 0.0010520000000000, -0.0031873400000000 ] - [ -0.0075459900000000, 0.0056993800000000, -0.0024395100000000 ] - [ -0.0012000100000000, 0.0025544000000000, -0.0031921100000000 ] - [ -0.0027293000000000, 0.0034847600000000, -0.0025748300000000 ] - [ 0.0020058900000000, 0.0000973100000000, -0.0031014700000000 ] - [ 0.0021006700000000, -0.0001870400000000, -0.0035391000000000 ] - [ 0.0022404800000000, -0.0000192400000000, -0.0034404800000000 ] - [ 0.0021499600000000, 0.0000753000000000, -0.0033894000000000 ] - [ -0.0022159000000000, 0.0000463000000000, -0.0033424400000000 ] - [ -0.0023586700000000, -0.0010736100000000, -0.0007434400000000 ] - [ -0.0021983800000000, -0.0000125100000000, -0.0033129500000000 ] - [ -0.0024483000000000, 0.0004486900000000, -0.0035748500000000 ] - [ 0.0010735700000000, -0.0018320000000000, -0.0034586500000000 ] - [ 0.0011759700000000, -0.0019575500000000, -0.0033816000000000 ] - [ 0.0010960900000000, -0.0019584400000000, -0.0033578500000000 ] - [ 0.0010667500000000, -0.0018660700000000, -0.0033761600000000 ] - [ -0.0010231800000000, -0.0019177100000000, -0.0033175400000000 ] - [ -0.0011651000000000, -0.0019594500000000, -0.0032917000000000 ] - [ -0.0011544700000000, -0.0018463100000000, -0.0034455300000000 ] - [ -0.0009448100000000, -0.0018817700000000, -0.0034128900000000 ] - [ 0.0512497100000000, -0.0533729500000000, 0.0079748000000000 ] - [ 0.0030956800000000, 0.0007377200000000, -0.0021013500000000 ] - [ 0.0030620300000000, 0.0009386500000000, -0.0020347300000000 ] - [ 0.0037134300000000, 0.0005959500000000, -0.0018395200000000 ] - [ 0.0009465200000000, 0.0032627600000000, -0.0019239400000000 ] - [ 0.0015764200000000, 0.0035189800000000, -0.0020732900000000 ] - [ 0.0027079000000000, 0.0032820700000000, 0.0004585900000000 ] - [ 0.0009711500000000, 0.0030830000000000, -0.0016992400000000 ] - [ 0.0020314600000000, -0.0029872300000000, -0.0019197600000000 ] - [ 0.0007881900000000, -0.0035757600000000, -0.0036630600000000 ] - [ 0.0022160700000000, -0.0023629700000000, -0.0024511100000000 ] - [ 0.0021945400000000, -0.0023776800000000, -0.0019482100000000 ] - [ -0.0021268900000000, 0.0026347800000000, -0.0022444700000000 ] - [ -0.0020988000000000, 0.0024034500000000, -0.0017934900000000 ] - [ -0.0021811400000000, 0.0027984800000000, -0.0018056800000000 ] - [ -0.0021675700000000, 0.0028629600000000, -0.0019866000000000 ] - [ -0.0012230000000000, -0.0032420700000000, -0.0020539100000000 ] - [ -0.0013401900000000, -0.0030521800000000, -0.0021941900000000 ] - [ -0.0014025200000000, -0.0032217500000000, -0.0020827300000000 ] - [ -0.0010368400000000, -0.0030055700000000, -0.0016797700000000 ] - [ -0.0034613500000000, -0.0005011300000000, -0.0020283200000000 ] - [ -0.0033604800000000, -0.0005698000000000, -0.0020441500000000 ] - [ -0.0033951200000000, -0.0005296700000000, -0.0020360000000000 ] - [ -0.0034276700000000, -0.0004515200000000, -0.0020476200000000 ]- atom: 97 displacement: [ 0.0049999999047576, -0.0086602540928326, 0.0000000000000000 ] forces: - [ -0.0003916900000000, 0.0006162700000000, -0.0007119600000000 ] - [ 0.0155773400000000, -0.0000012700000000, 0.0002452100000000 ] - [ 0.0007311000000000, 0.0017824200000000, -0.0005600700000000 ] - [ -0.0008396700000000, 0.0021742500000000, -0.0000426400000000 ] - [ -0.0012264000000000, 0.0006694100000000, -0.0006155800000000 ] - [ 0.0040022500000000, -0.0048106300000000, 0.0060055500000000 ] - [ -0.0008465600000000, 0.0010379900000000, -0.0004340000000000 ] - [ -0.0015071800000000, 0.0014057000000000, -0.0006296300000000 ] - [ 0.0008146200000000, 0.0003591600000000, -0.0008265600000000 ] - [ 0.0019091200000000, 0.0016450200000000, -0.0005689100000000 ] - [ 0.0013362700000000, 0.0001995200000000, -0.0006685800000000 ] - [ 0.0006793100000000, 0.0009044000000000, -0.0010755800000000 ] - [ -0.0014297100000000, -0.0008240800000000, 0.0000348700000000 ] - [ -0.0012442500000000, -0.0003677700000000, -0.0004674700000000 ] - [ -0.0012862500000000, -0.0002573700000000, -0.0008332400000000 ] - [ -0.0007045200000000, -0.0004899000000000, -0.0007902900000000 ] - [ 0.0010039100000000, -0.0009758000000000, -0.0004651900000000 ] - [ 0.0007995100000000, -0.0008063500000000, -0.0006865800000000 ] - [ 0.0009457500000000, -0.0006242500000000, -0.0007797100000000 ] - [ 0.0009175100000000, -0.0008377600000000, -0.0007262800000000 ] - [ -0.0002312400000000, -0.0013150400000000, -0.0009919900000000 ] - [ -0.0001764400000000, -0.0011773900000000, -0.0006429800000000 ] - [ -0.0001971300000000, -0.0012409600000000, -0.0005817200000000 ] - [ -0.0002413700000000, -0.0011412600000000, -0.0006749700000000 ] - [ -0.0001311400000000, 0.0002488700000000, 0.0010590500000000 ] - [ 0.0004901800000000, -0.0005481600000000, 0.0003828700000000 ] - [ 0.0010176500000000, 0.0001488300000000, 0.0004239500000000 ] - [ 0.0008710200000000, 0.0004978300000000, 0.0006724300000000 ] - [ 0.0166324300000000, -0.0373924300000000, -0.0001755700000000 ] - [ -0.0001897400000000, 0.0008411000000000, 0.0007105000000000 ] - [ 0.0010015400000000, 0.0034322300000000, 0.0002807900000000 ] - [ 0.0001646600000000, 0.0002931100000000, 0.0008066100000000 ] - [ 0.0006315100000000, -0.0006558000000000, 0.0006306000000000 ] - [ 0.0004681100000000, -0.0005408500000000, 0.0005273700000000 ] - [ 0.0004758600000000, -0.0003975500000000, 0.0006693600000000 ] - [ 0.0009212100000000, -0.0006705200000000, 0.0006555500000000 ] - [ -0.0009333900000000, 0.0004179600000000, 0.0008485000000000 ] - [ 0.0011128100000000, 0.0027519400000000, -0.0000107300000000 ] - [ -0.0002396500000000, 0.0002383000000000, 0.0002700300000000 ] - [ -0.0010321300000000, 0.0009987200000000, 0.0028777200000000 ] - [ -0.0002439600000000, -0.0007722300000000, 0.0006557700000000 ] - [ -0.0001633200000000, -0.0008547200000000, 0.0006334700000000 ] - [ -0.0001590700000000, -0.0008074900000000, 0.0005890000000000 ] - [ -0.0002180300000000, -0.0007247600000000, 0.0006145200000000 ] - [ -0.0008643300000000, -0.0006560000000000, 0.0005517100000000 ] - [ -0.0006041300000000, -0.0000997300000000, 0.0016487100000000 ] - [ -0.0007147900000000, -0.0001088900000000, 0.0006517200000000 ] - [ -0.0009207900000000, 0.0000842200000000, 0.0004091000000000 ] - [ -0.0014945200000000, -0.0028788000000000, 0.0050771200000000 ] - [ -0.0015570900000000, -0.0022849400000000, 0.0058865600000000 ] - [ -0.0025429800000000, -0.0051537400000000, 0.0052568900000000 ] - [ -0.0011956900000000, -0.0028518800000000, 0.0052093900000000 ] - [ 0.0042442000000000, -0.0081287000000000, 0.0138874300000000 ] - [ 0.0013622800000000, -0.0026506100000000, 0.0053515800000000 ] - [ 0.0013125900000000, -0.0035057700000000, 0.0051746400000000 ] - [ 0.0012278400000000, -0.0025822500000000, 0.0055331900000000 ] - [ -0.0030822400000000, 0.0003363600000000, 0.0054838700000000 ] - [ -0.0028109600000000, 0.0000912500000000, 0.0055204900000000 ] - [ -0.0026495100000000, 0.0001213300000000, 0.0053047800000000 ] - [ -0.0032373300000000, 0.0003798900000000, 0.0055044800000000 ] - [ 0.0030729700000000, -0.0002740600000000, 0.0055373100000000 ] - [ 0.0025598000000000, -0.0005678500000000, 0.0058039300000000 ] - [ 0.0024042500000000, 0.0000017500000000, 0.0051335200000000 ] - [ 0.0030643400000000, -0.0003463500000000, 0.0053795200000000 ] - [ -0.0012348400000000, 0.0026908000000000, 0.0054971900000000 ] - [ -0.0012872200000000, 0.0027946800000000, 0.0054392400000000 ] - [ -0.0012766700000000, 0.0026741500000000, 0.0054834600000000 ] - [ -0.0012476400000000, 0.0025727400000000, 0.0054667500000000 ] - [ 0.0017766800000000, 0.0025774400000000, 0.0054779000000000 ] - [ 0.0016177200000000, 0.0024447600000000, 0.0054309600000000 ] - [ 0.0016473500000000, 0.0024065300000000, 0.0054588100000000 ] - [ 0.0016976700000000, 0.0023534700000000, 0.0054881500000000 ] - [ 0.0012628700000000, 0.0020256900000000, -0.0032965700000000 ] - [ 0.0017174200000000, -0.0003737300000000, -0.0065587600000000 ] - [ 0.0011488000000000, 0.0020386100000000, -0.0033044000000000 ] - [ 0.0010144800000000, 0.0017069000000000, -0.0029966500000000 ] - [ -0.0006855600000000, 0.0027704700000000, -0.0035439700000000 ] - [ 0.0052661800000000, -0.0018619200000000, -0.0042763200000000 ] - [ -0.0009962600000000, 0.0012622400000000, -0.0035373100000000 ] - [ 0.0005540700000000, 0.0002809000000000, -0.0041624900000000 ] - [ 0.0023926800000000, -0.0000915600000000, -0.0036236000000000 ] - [ 0.0022988200000000, 0.0001922500000000, -0.0031893400000000 ] - [ 0.0021549700000000, 0.0000249800000000, -0.0032900100000000 ] - [ 0.0022495300000000, -0.0000713600000000, -0.0033391600000000 ] - [ -0.0021784100000000, -0.0000511700000000, -0.0033872200000000 ] - [ -0.0020353700000000, 0.0010632800000000, -0.0060109300000000 ] - [ -0.0021919300000000, 0.0000080900000000, -0.0034187900000000 ] - [ -0.0019412200000000, -0.0004527700000000, -0.0031570900000000 ] - [ 0.0011248000000000, -0.0019720900000000, -0.0032724700000000 ] - [ 0.0010214700000000, -0.0018502500000000, -0.0033481000000000 ] - [ 0.0010995100000000, -0.0018464200000000, -0.0033747900000000 ] - [ 0.0011321600000000, -0.0019410400000000, -0.0033538700000000 ] - [ -0.0011722100000000, -0.0018980700000000, -0.0034069400000000 ] - [ -0.0010283000000000, -0.0018574300000000, -0.0034289700000000 ] - [ -0.0010441400000000, -0.0019782700000000, -0.0032701500000000 ] - [ -0.0012513400000000, -0.0019358800000000, -0.0033071600000000 ] - [ -0.0451763300000000, 0.0562290300000000, -0.0116638600000000 ] - [ 0.0037072900000000, 0.0003164500000000, -0.0019570800000000 ] - [ 0.0037377400000000, 0.0001135600000000, -0.0020221400000000 ] - [ 0.0030909900000000, 0.0004623700000000, -0.0022146500000000 ] - [ 0.0015466000000000, 0.0031670700000000, -0.0021302300000000 ] - [ 0.0009179100000000, 0.0029086200000000, -0.0019713100000000 ] - [ -0.0002122000000000, 0.0031446400000000, -0.0045353400000000 ] - [ 0.0015270100000000, 0.0033466500000000, -0.0023456400000000 ] - [ 0.0022799400000000, -0.0023702600000000, -0.0021430200000000 ] - [ 0.0035252000000000, -0.0017838300000000, -0.0004019100000000 ] - [ 0.0020950800000000, -0.0029878700000000, -0.0016204700000000 ] - [ 0.0021158000000000, -0.0029744400000000, -0.0021130900000000 ] - [ -0.0021861700000000, 0.0027267700000000, -0.0018158800000000 ] - [ -0.0022087600000000, 0.0029545100000000, -0.0022738200000000 ] - [ -0.0021257900000000, 0.0025532800000000, -0.0022615100000000 ] - [ -0.0021392300000000, 0.0024906100000000, -0.0020779600000000 ] - [ -0.0012743500000000, -0.0031901500000000, -0.0019944800000000 ] - [ -0.0011571600000000, -0.0033779900000000, -0.0018579200000000 ] - [ -0.0010957300000000, -0.0032095500000000, -0.0019648700000000 ] - [ -0.0014607800000000, -0.0034256800000000, -0.0023622600000000 ] - [ -0.0033406900000000, -0.0005497200000000, -0.0020346000000000 ] - [ -0.0034395300000000, -0.0004829300000000, -0.0020207500000000 ] - [ -0.0034065200000000, -0.0005203500000000, -0.0020274300000000 ] - [ -0.0033711000000000, -0.0006007200000000, -0.0020166500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0002170800000000, 0.0015040100000000, -0.0004152800000000 ] - [ 0.0100811100000000, 0.0053408200000000, 0.0058073600000000 ] - [ 0.0002411000000000, 0.0011829800000000, -0.0005816000000000 ] - [ 0.0002717400000000, 0.0013091100000000, -0.0005098100000000 ] - [ -0.0011153700000000, 0.0009149000000000, -0.0003293700000000 ] - [ -0.0054119400000000, -0.0096372100000000, 0.0508604900000000 ] - [ -0.0009278900000000, 0.0008871400000000, -0.0002594100000000 ] - [ -0.0009385900000000, 0.0009285500000000, -0.0003411500000000 ] - [ 0.0012869000000000, 0.0001537200000000, -0.0008644700000000 ] - [ 0.0003607500000000, -0.0012769600000000, -0.0005093200000000 ] - [ 0.0014156400000000, 0.0003944500000000, -0.0007087800000000 ] - [ 0.0001230900000000, 0.0027531800000000, -0.0006423900000000 ] - [ -0.0011097400000000, 0.0001803800000000, -0.0022196800000000 ] - [ -0.0006888500000000, -0.0003353900000000, -0.0006884400000000 ] - [ -0.0011561200000000, -0.0003170400000000, -0.0008024600000000 ] - [ -0.0010869100000000, -0.0001423800000000, -0.0005645300000000 ] - [ 0.0009111100000000, -0.0006407400000000, -0.0013580000000000 ] - [ 0.0004614000000000, -0.0008090800000000, -0.0010291700000000 ] - [ 0.0011520800000000, -0.0004325900000000, -0.0010468200000000 ] - [ 0.0008745400000000, -0.0007776500000000, -0.0009776700000000 ] - [ -0.0001648500000000, -0.0011363400000000, -0.0011590600000000 ] - [ -0.0002949700000000, -0.0011698000000000, -0.0013639100000000 ] - [ -0.0002581000000000, -0.0011165300000000, -0.0012331200000000 ] - [ -0.0002670500000000, -0.0010941400000000, -0.0009675600000000 ] - [ 0.0021945100000000, 0.0003860300000000, 0.0011566800000000 ] - [ -0.0000687500000000, -0.0012979600000000, 0.0008646700000000 ] - [ 0.0008974500000000, 0.0004768200000000, 0.0007354300000000 ] - [ 0.0005987800000000, 0.0004105100000000, 0.0008269600000000 ] - [ 0.0011231000000000, 0.0021468600000000, 0.0034526100000000 ] - [ -0.0008756800000000, 0.0011637200000000, 0.0013348800000000 ] - [ 0.0001694700000000, 0.0009879000000000, 0.0011984400000000 ] - [ 0.0001522400000000, 0.0004480100000000, 0.0010955700000000 ] - [ 0.0006609800000000, -0.0005204200000000, 0.0000483400000000 ] - [ 0.0002630000000000, -0.0005862900000000, 0.0003029000000000 ] - [ 0.0007226200000000, -0.0007581100000000, 0.0003185800000000 ] - [ 0.0004694100000000, -0.0008162400000000, 0.0001933200000000 ] - [ -0.0008343200000000, 0.0003592800000000, 0.0010410100000000 ] - [ 0.0006452400000000, 0.0022894800000000, 0.0011499700000000 ] - [ -0.0014864100000000, 0.0005804300000000, 0.0011918800000000 ] - [ 0.0000166600000000, -0.0005790700000000, 0.0015991400000000 ] - [ -0.0002831500000000, -0.0008132600000000, 0.0002342100000000 ] - [ -0.0002350000000000, -0.0007354400000000, -0.0002228000000000 ] - [ -0.0002815800000000, -0.0008161000000000, 0.0002246900000000 ] - [ -0.0002403000000000, -0.0007989800000000, 0.0002399700000000 ] - [ -0.0009502300000000, -0.0000152500000000, 0.0004235600000000 ] - [ -0.0009269500000000, -0.0005545700000000, -0.0018929500000000 ] - [ -0.0008313800000000, -0.0003407300000000, 0.0005019900000000 ] - [ -0.0008570500000000, -0.0000636000000000, 0.0003917700000000 ] - [ -0.0015634400000000, -0.0024103300000000, 0.0046598300000000 ] - [ 0.0002803400000000, -0.0023321500000000, 0.0047022000000000 ] - [ -0.0016573700000000, -0.0024621300000000, 0.0051480300000000 ] - [ -0.0015778700000000, -0.0023446300000000, 0.0052020600000000 ] - [ 0.0036204900000000, -0.0076650600000000, 0.0105473600000000 ] - [ 0.0014420500000000, -0.0028272100000000, 0.0050587400000000 ] - [ 0.0012343900000000, -0.0026846600000000, 0.0051981300000000 ] - [ 0.0013051800000000, -0.0025829100000000, 0.0052601900000000 ] - [ -0.0031153500000000, 0.0001375400000000, 0.0062181400000000 ] - [ -0.0025882600000000, -0.0001324000000000, 0.0054255300000000 ] - [ -0.0031005900000000, 0.0002266600000000, 0.0054487300000000 ] - [ -0.0028529600000000, 0.0004625900000000, 0.0055711100000000 ] - [ 0.0030057500000000, -0.0002217700000000, 0.0056386900000000 ] - [ 0.0027941600000000, -0.0005068100000000, 0.0057528300000000 ] - [ 0.0035203400000000, -0.0005432000000000, 0.0058028600000000 ] - [ 0.0024987700000000, 0.0002972100000000, 0.0058425800000000 ] - [ -0.0011851700000000, 0.0026794200000000, 0.0056939000000000 ] - [ -0.0012406100000000, 0.0026030600000000, 0.0057904100000000 ] - [ -0.0012488000000000, 0.0027351000000000, 0.0056824900000000 ] - [ -0.0012817400000000, 0.0026077400000000, 0.0056493400000000 ] - [ 0.0017542400000000, 0.0024398200000000, 0.0057889800000000 ] - [ 0.0016699500000000, 0.0023944700000000, 0.0058902800000000 ] - [ 0.0017685500000000, 0.0024761900000000, 0.0057115300000000 ] - [ 0.0017269400000000, 0.0024123700000000, 0.0057546200000000 ] - [ 0.0013440300000000, 0.0020962400000000, -0.0032407300000000 ] - [ -0.0001385700000000, 0.0055829400000000, -0.0001703000000000 ] - [ 0.0010851300000000, 0.0019023200000000, -0.0035454200000000 ] - [ 0.0010023300000000, 0.0015986800000000, -0.0035600200000000 ] - [ -0.0004949000000000, 0.0023258600000000, -0.0039962500000000 ] - [ -0.0016982700000000, 0.0021748700000000, -0.0042905300000000 ] - [ -0.0009327100000000, 0.0018778500000000, -0.0038041400000000 ] - [ -0.0013467000000000, 0.0017061200000000, -0.0040374200000000 ] - [ 0.0019183800000000, 0.0000735400000000, -0.0027489800000000 ] - [ 0.0025895200000000, 0.0003990000000000, -0.0027682700000000 ] - [ 0.0022382500000000, -0.0000708500000000, -0.0031767800000000 ] - [ 0.0022868200000000, -0.0000312600000000, -0.0031579600000000 ] - [ -0.0020207600000000, -0.0001424700000000, -0.0035743600000000 ] - [ -0.0039026400000000, 0.0004411900000000, 0.0020984300000000 ] - [ -0.0022438700000000, 0.0001335500000000, -0.0035780300000000 ] - [ -0.0021796800000000, -0.0002001900000000, -0.0035055000000000 ] - [ 0.0011317100000000, -0.0019355500000000, -0.0030093400000000 ] - [ 0.0011824600000000, -0.0019213600000000, -0.0029066200000000 ] - [ 0.0011292000000000, -0.0019573400000000, -0.0030191300000000 ] - [ 0.0012233200000000, -0.0019735500000000, -0.0030732600000000 ] - [ -0.0009714100000000, -0.0018546500000000, -0.0028560700000000 ] - [ -0.0011460800000000, -0.0019790300000000, -0.0032120800000000 ] - [ -0.0011264700000000, -0.0019518500000000, -0.0032301300000000 ] - [ -0.0011591300000000, -0.0020337500000000, -0.0032178600000000 ] - [ -0.0110824700000000, 0.0036057500000000, -0.0882527900000000 ] - [ 0.0034563100000000, 0.0004778500000000, -0.0022820400000000 ] - [ 0.0033551100000000, 0.0004984600000000, -0.0023098500000000 ] - [ 0.0032274800000000, 0.0006459500000000, -0.0022817700000000 ] - [ 0.0016615800000000, 0.0031771500000000, -0.0021698100000000 ] - [ 0.0011365700000000, 0.0030177200000000, -0.0021931200000000 ] - [ 0.0028903700000000, 0.0048124800000000, 0.0036164200000000 ] - [ 0.0011668900000000, 0.0032098300000000, -0.0022058400000000 ] - [ 0.0020565100000000, -0.0026787100000000, -0.0022025800000000 ] - [ 0.0081829900000000, -0.0032833800000000, 0.0035342300000000 ] - [ 0.0021591300000000, -0.0025593300000000, -0.0021745900000000 ] - [ 0.0022414100000000, -0.0023512100000000, -0.0022157800000000 ] - [ -0.0022076300000000, 0.0027423300000000, -0.0018112100000000 ] - [ -0.0022276300000000, 0.0023210900000000, -0.0012550100000000 ] - [ -0.0022224200000000, 0.0029111000000000, -0.0013140400000000 ] - [ -0.0022207100000000, 0.0027811600000000, -0.0018709300000000 ] - [ -0.0014605000000000, -0.0032833300000000, -0.0018027300000000 ] - [ -0.0010221500000000, -0.0039514200000000, -0.0013197300000000 ] - [ -0.0012038900000000, -0.0032116800000000, -0.0018579800000000 ] - [ -0.0010109700000000, -0.0028839800000000, -0.0012397300000000 ] - [ -0.0033844100000000, -0.0005201000000000, -0.0016133700000000 ] - [ -0.0034622500000000, -0.0005485000000000, -0.0016887700000000 ] - [ -0.0034604300000000, -0.0005556300000000, -0.0018353100000000 ] - [ -0.0035666800000000, -0.0006092600000000, -0.0016180900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0003085200000000, 0.0009410500000000, -0.0010156200000000 ] - [ -0.0096590200000000, -0.0028972600000000, -0.0071122700000000 ] - [ 0.0002761300000000, 0.0012418500000000, -0.0008473400000000 ] - [ 0.0002564800000000, 0.0011199400000000, -0.0009289200000000 ] - [ -0.0007397400000000, 0.0007080600000000, -0.0011022500000000 ] - [ 0.0034760400000000, 0.0108205000000000, -0.0498281900000000 ] - [ -0.0009274200000000, 0.0007373400000000, -0.0011760000000000 ] - [ -0.0009161000000000, 0.0006951500000000, -0.0010918700000000 ] - [ 0.0010499700000000, 0.0006055700000000, -0.0005771900000000 ] - [ 0.0019772400000000, 0.0020367800000000, -0.0009358700000000 ] - [ 0.0009172700000000, 0.0003716900000000, -0.0007292600000000 ] - [ 0.0022078600000000, -0.0019926100000000, -0.0007991900000000 ] - [ -0.0012292900000000, -0.0009372600000000, 0.0007790800000000 ] - [ -0.0016493100000000, -0.0004282300000000, -0.0007543200000000 ] - [ -0.0011793800000000, -0.0004482000000000, -0.0006322500000000 ] - [ -0.0012492000000000, -0.0006200500000000, -0.0008750700000000 ] - [ 0.0009426500000000, -0.0009826300000000, -0.0000699900000000 ] - [ 0.0013937700000000, -0.0008118900000000, -0.0004020900000000 ] - [ 0.0007032900000000, -0.0011893900000000, -0.0003812600000000 ] - [ 0.0009794500000000, -0.0008454200000000, -0.0004500300000000 ] - [ -0.0003543700000000, -0.0012983400000000, -0.0002684400000000 ] - [ -0.0002262900000000, -0.0012650600000000, -0.0000602200000000 ] - [ -0.0002639100000000, -0.0013189900000000, -0.0001988100000000 ] - [ -0.0002528500000000, -0.0013398500000000, -0.0004577200000000 ] - [ -0.0006109400000000, 0.0000936000000000, 0.0001346300000000 ] - [ 0.0016494100000000, 0.0017797900000000, 0.0004262400000000 ] - [ 0.0006848700000000, 0.0000052800000000, 0.0005693000000000 ] - [ 0.0009799800000000, 0.0000715100000000, 0.0004721900000000 ] - [ -0.0007985400000000, -0.0004125800000000, -0.0020971500000000 ] - [ 0.0012373900000000, 0.0004507500000000, -0.0000325700000000 ] - [ 0.0002060600000000, 0.0006148000000000, 0.0001026700000000 ] - [ 0.0002172300000000, 0.0011506900000000, 0.0002014500000000 ] - [ 0.0005523400000000, -0.0006081700000000, 0.0012568200000000 ] - [ 0.0009491100000000, -0.0005453800000000, 0.0009987100000000 ] - [ 0.0004934500000000, -0.0003727100000000, 0.0009806900000000 ] - [ 0.0007425000000000, -0.0003134900000000, 0.0011073400000000 ] - [ -0.0003775200000000, 0.0007710300000000, 0.0002622600000000 ] - [ -0.0018530900000000, -0.0011569400000000, 0.0001594700000000 ] - [ 0.0002727700000000, 0.0005521200000000, 0.0001027200000000 ] - [ -0.0012308700000000, 0.0017105700000000, -0.0002976200000000 ] - [ -0.0000898100000000, -0.0007948900000000, 0.0010652100000000 ] - [ -0.0001361100000000, -0.0008695900000000, 0.0015214300000000 ] - [ -0.0000928600000000, -0.0007919400000000, 0.0010762800000000 ] - [ -0.0001310400000000, -0.0008095400000000, 0.0010609100000000 ] - [ -0.0006299400000000, -0.0004686600000000, 0.0008761500000000 ] - [ -0.0006594700000000, 0.0000717400000000, 0.0031893400000000 ] - [ -0.0007493400000000, -0.0001467800000000, 0.0007991000000000 ] - [ -0.0007244600000000, -0.0004188600000000, 0.0009086100000000 ] - [ -0.0018303900000000, -0.0024831000000000, 0.0062651500000000 ] - [ -0.0036389100000000, -0.0025565100000000, 0.0062269100000000 ] - [ -0.0017318500000000, -0.0024452500000000, 0.0057739700000000 ] - [ -0.0018050600000000, -0.0025384600000000, 0.0057223000000000 ] - [ -0.0010549700000000, 0.0022275800000000, 0.0004316700000000 ] - [ 0.0010811600000000, -0.0025372400000000, 0.0058576300000000 ] - [ 0.0012854200000000, -0.0026749900000000, 0.0057190800000000 ] - [ 0.0012107000000000, -0.0027712700000000, 0.0056587700000000 ] - [ -0.0027870300000000, 0.0003599000000000, 0.0046711100000000 ] - [ -0.0033289800000000, 0.0006228900000000, 0.0054924200000000 ] - [ -0.0028039000000000, 0.0002658700000000, 0.0054692700000000 ] - [ -0.0030518700000000, 0.0000296900000000, 0.0053481000000000 ] - [ 0.0029120500000000, -0.0002695600000000, 0.0052777800000000 ] - [ 0.0031086400000000, 0.0000117000000000, 0.0051640200000000 ] - [ 0.0023795600000000, 0.0000462600000000, 0.0051126600000000 ] - [ 0.0033973300000000, -0.0007910900000000, 0.0050740300000000 ] - [ -0.0013409100000000, 0.0026868300000000, 0.0052247600000000 ] - [ -0.0012894200000000, 0.0027651900000000, 0.0051290900000000 ] - [ -0.0012794500000000, 0.0026339200000000, 0.0052368300000000 ] - [ -0.0012465400000000, 0.0027613200000000, 0.0052694100000000 ] - [ 0.0016335600000000, 0.0024531200000000, 0.0051328400000000 ] - [ 0.0017203900000000, 0.0025075500000000, 0.0050305300000000 ] - [ 0.0016159500000000, 0.0024050400000000, 0.0052089000000000 ] - [ 0.0016616400000000, 0.0024862500000000, 0.0051664700000000 ] - [ 0.0008521100000000, 0.0017298000000000, -0.0034720500000000 ] - [ 0.0023438400000000, -0.0017826800000000, -0.0065658800000000 ] - [ 0.0011126400000000, 0.0019286400000000, -0.0031723400000000 ] - [ 0.0011949300000000, 0.0022364300000000, -0.0031540900000000 ] - [ -0.0017113800000000, 0.0014835600000000, -0.0027379300000000 ] - [ -0.0005130200000000, 0.0016307200000000, -0.0024475700000000 ] - [ -0.0012758500000000, 0.0019376300000000, -0.0029214800000000 ] - [ -0.0008616300000000, 0.0021008800000000, -0.0026898200000000 ] - [ 0.0024925800000000, -0.0000633600000000, -0.0039766000000000 ] - [ 0.0018165800000000, -0.0003898700000000, -0.0039583500000000 ] - [ 0.0021687300000000, 0.0000822000000000, -0.0035471100000000 ] - [ 0.0021228800000000, 0.0000419600000000, -0.0035669800000000 ] - [ -0.0023793600000000, 0.0001348600000000, -0.0031542400000000 ] - [ -0.0005273000000000, -0.0004543900000000, -0.0087690400000000 ] - [ -0.0021453200000000, -0.0001390600000000, -0.0031544600000000 ] - [ -0.0022153200000000, 0.0001918000000000, -0.0032259700000000 ] - [ 0.0010715000000000, -0.0018708500000000, -0.0037198400000000 ] - [ 0.0010266900000000, -0.0018924700000000, -0.0038199900000000 ] - [ 0.0010667200000000, -0.0018421000000000, -0.0037139900000000 ] - [ 0.0009841200000000, -0.0018386400000000, -0.0036547100000000 ] - [ -0.0012201900000000, -0.0019646200000000, -0.0038638200000000 ] - [ -0.0010448400000000, -0.0018381400000000, -0.0035090700000000 ] - [ -0.0010733600000000, -0.0018848400000000, -0.0034835600000000 ] - [ -0.0010354500000000, -0.0017907700000000, -0.0035005500000000 ] - [ 0.0181135000000000, -0.0022241300000000, 0.0815094000000000 ] - [ 0.0033495000000000, 0.0005764200000000, -0.0017840700000000 ] - [ 0.0034408200000000, 0.0005575500000000, -0.0017539500000000 ] - [ 0.0035828700000000, 0.0004122400000000, -0.0017739200000000 ] - [ 0.0008330400000000, 0.0032586900000000, -0.0018941600000000 ] - [ 0.0013576400000000, 0.0034106900000000, -0.0018608700000000 ] - [ -0.0003692000000000, 0.0016761200000000, -0.0075953100000000 ] - [ 0.0013328400000000, 0.0032252300000000, -0.0018382500000000 ] - [ 0.0022606500000000, -0.0026856100000000, -0.0018622300000000 ] - [ -0.0039182800000000, -0.0020695500000000, -0.0076693900000000 ] - [ 0.0021576100000000, -0.0027941400000000, -0.0019017500000000 ] - [ 0.0020712200000000, -0.0030057100000000, -0.0018439800000000 ] - [ -0.0021125500000000, 0.0026261900000000, -0.0022531600000000 ] - [ -0.0020881000000000, 0.0030349500000000, -0.0028169200000000 ] - [ -0.0020867200000000, 0.0024454800000000, -0.0027422500000000 ] - [ -0.0020884100000000, 0.0025715900000000, -0.0022028000000000 ] - [ -0.0010344900000000, -0.0031584500000000, -0.0022512600000000 ] - [ -0.0014770800000000, -0.0024884800000000, -0.0027430900000000 ] - [ -0.0012956000000000, -0.0032278800000000, -0.0021904300000000 ] - [ -0.0014904000000000, -0.0035609400000000, -0.0028112900000000 ] - [ -0.0034276400000000, -0.0005355500000000, -0.0024553200000000 ] - [ -0.0033436300000000, -0.0005072800000000, -0.0023846600000000 ] - [ -0.0033497800000000, -0.0005001900000000, -0.0022363600000000 ] - [ -0.0032281400000000, -0.0004447100000000, -0.0024573500000000 ]