# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/220a7b8e-6739-4f36-9c7f-a5480a5454fb/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 Y3SbO7 / Cmcm (63) / materials id 981511](https://mdr.nims.go.jp/datasets/5e8db162-473c-4a94-9421-19a09fa83f3c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.692857445000000, -5.227488550000000, 0.000000000000000 ] # a - [ 3.692857445000000, 5.227488550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.445305950000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.999908300000000, 0.468279420000000, 0.750000000000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.000091700000000, 0.531720580000000, 0.250000000000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.531720580000000, 0.000091700000000, 0.750000000000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.468279420000000, 0.999908300000000, 0.250000000000000 ] mass: 88.905850 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: O # 9 coordinates: [ 0.637069760000000, 0.362930240000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.362930240000000, 0.637069760000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.370174590000000, 0.629825410000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.629825410000000, 0.370174590000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.928981230000000, 0.071018770000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.071018770000000, 0.928981230000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.073479350000000, 0.323626890000000, 0.029865870000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.926520650000000, 0.676373110000000, 0.529865870000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.676373110000000, 0.926520650000000, 0.470134130000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.323626890000000, 0.073479350000000, 0.970134130000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.926520650000000, 0.676373110000000, 0.970134130000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.073479350000000, 0.323626890000000, 0.470134130000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.323626890000000, 0.073479350000000, 0.529865870000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.676373110000000, 0.926520650000000, 0.029865870000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.135396507297346, -0.095648224805772, 0.000000000000000 ] # a* - [ 0.135396507297346, 0.095648224805772, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.134312814908567 ] # c*unit_cell: lattice: - [ 7.385714890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.454977100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.445305950000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.734093860000000, 0.734185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.265906140000000, 0.265814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.265906140000000, 0.734185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.734093860000000, 0.265814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 9 coordinates: [ 0.234093860000000, 0.234185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 10 coordinates: [ 0.765906140000000, 0.765814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 11 coordinates: [ 0.765906140000000, 0.234185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 12 coordinates: [ 0.234093860000000, 0.765814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 6 - symbol: Sb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: Sb # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 13 - symbol: Sb # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 14 - symbol: O # 17 coordinates: [ 0.500000000000000, 0.862930240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.500000000000000, 0.137069760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.500000000000000, 0.129825410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.500000000000000, 0.870174590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.571018770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.500000000000000, 0.428981230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.198553120000000, 0.125073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.801446880000000, 0.874926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.801446880000000, 0.125073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.198553120000000, 0.874926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.801446880000000, 0.874926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.198553120000000, 0.125073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.198553120000000, 0.874926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.801446880000000, 0.125073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.000000000000000, 0.362930240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.637069760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 33 coordinates: [ 0.000000000000000, 0.629825410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 34 coordinates: [ 0.000000000000000, 0.370174590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 35 coordinates: [ 0.000000000000000, 0.071018770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 36 coordinates: [ 0.000000000000000, 0.928981230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 37 coordinates: [ 0.698553120000000, 0.625073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 38 coordinates: [ 0.301446880000000, 0.374926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 39 coordinates: [ 0.301446880000000, 0.625073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 40 coordinates: [ 0.698553120000000, 0.374926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 41 coordinates: [ 0.301446880000000, 0.374926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 42 coordinates: [ 0.698553120000000, 0.625073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 43 coordinates: [ 0.698553120000000, 0.374926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 44 coordinates: [ 0.301446880000000, 0.625073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 30supercell: lattice: - [ 14.771429780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.454977100000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.445305950000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 5 coordinates: [ 0.367046930000000, 0.734185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.867046930000000, 0.734185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 7 coordinates: [ 0.132953070000000, 0.265814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.632953070000000, 0.265814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.132953070000000, 0.734185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 10 coordinates: [ 0.632953070000000, 0.734185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 11 coordinates: [ 0.367046930000000, 0.265814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 12 coordinates: [ 0.867046930000000, 0.265814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 17 coordinates: [ 0.117046930000000, 0.234185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 18 coordinates: [ 0.617046930000000, 0.234185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 19 coordinates: [ 0.382953070000000, 0.765814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 20 coordinates: [ 0.882953070000000, 0.765814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 21 coordinates: [ 0.382953070000000, 0.234185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 22 coordinates: [ 0.882953070000000, 0.234185560000000, 0.750000000000000 ] mass: 88.905850 reduced_to: 9 - symbol: Y # 23 coordinates: [ 0.117046930000000, 0.765814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 11 - symbol: Y # 24 coordinates: [ 0.617046930000000, 0.765814440000000, 0.250000000000000 ] mass: 88.905850 reduced_to: 11 - symbol: Sb # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 29 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 30 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 27 - symbol: O # 33 coordinates: [ 0.250000000000000, 0.862930240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.750000000000000, 0.862930240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.250000000000000, 0.137069760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.750000000000000, 0.137069760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 37 coordinates: [ 0.250000000000000, 0.129825410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.750000000000000, 0.129825410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.250000000000000, 0.870174590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.750000000000000, 0.870174590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 41 coordinates: [ 0.250000000000000, 0.571018770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.750000000000000, 0.571018770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.250000000000000, 0.428981230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.750000000000000, 0.428981230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.099276560000000, 0.125073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.599276560000000, 0.125073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.400723440000000, 0.874926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 48 coordinates: [ 0.900723440000000, 0.874926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 49 coordinates: [ 0.400723440000000, 0.125073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.900723440000000, 0.125073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.099276560000000, 0.874926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 52 coordinates: [ 0.599276560000000, 0.874926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 53 coordinates: [ 0.400723440000000, 0.874926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.900723440000000, 0.874926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.099276560000000, 0.125073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.599276560000000, 0.125073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.099276560000000, 0.874926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.599276560000000, 0.874926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.400723440000000, 0.125073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.900723440000000, 0.125073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 61 coordinates: [ 0.000000000000000, 0.362930240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 62 coordinates: [ 0.500000000000000, 0.362930240000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 63 coordinates: [ 0.000000000000000, 0.637069760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 64 coordinates: [ 0.500000000000000, 0.637069760000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 65 coordinates: [ 0.000000000000000, 0.629825410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 66 coordinates: [ 0.500000000000000, 0.629825410000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 67 coordinates: [ 0.000000000000000, 0.370174590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.370174590000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 69 coordinates: [ 0.000000000000000, 0.071018770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.071018770000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.928981230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.928981230000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 73 coordinates: [ 0.349276560000000, 0.625073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 74 coordinates: [ 0.849276560000000, 0.625073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 75 coordinates: [ 0.150723440000000, 0.374926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 76 coordinates: [ 0.650723440000000, 0.374926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 47 - symbol: O # 77 coordinates: [ 0.150723440000000, 0.625073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 78 coordinates: [ 0.650723440000000, 0.625073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 79 coordinates: [ 0.349276560000000, 0.374926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 80 coordinates: [ 0.849276560000000, 0.374926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 51 - symbol: O # 81 coordinates: [ 0.150723440000000, 0.374926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 82 coordinates: [ 0.650723440000000, 0.374926230000000, 0.970134130000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 83 coordinates: [ 0.349276560000000, 0.625073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 84 coordinates: [ 0.849276560000000, 0.625073770000000, 0.470134130000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 85 coordinates: [ 0.349276560000000, 0.374926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 86 coordinates: [ 0.849276560000000, 0.374926230000000, 0.529865870000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 87 coordinates: [ 0.150723440000000, 0.625073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 88 coordinates: [ 0.650723440000000, 0.625073770000000, 0.029865870000000 ] mass: 15.999400 reduced_to: 59displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0523319400000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0082023200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0110262800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0053863400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0076063900000000, -0.0095165400000000, -0.0087746600000000 ] - [ 0.0028143200000000, 0.0018462100000000, 0.0010996600000000 ] - [ -0.0040822300000000, -0.0096353300000000, -0.0087410500000000 ] - [ 0.0062564200000000, 0.0017196500000000, 0.0011018100000000 ] - [ -0.0040822300000000, 0.0096353300000000, 0.0087410500000000 ] - [ 0.0062564200000000, -0.0017196500000000, -0.0011018100000000 ] - [ -0.0076063900000000, 0.0095165400000000, 0.0087746600000000 ] - [ 0.0028143200000000, -0.0018462100000000, -0.0010996600000000 ] - [ 0.0011002800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0010886200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005224900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005121400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0038886100000000, -0.0115000600000000, 0.0106238200000000 ] - [ 0.0030836400000000, 0.0022605200000000, -0.0010902100000000 ] - [ -0.0005088300000000, -0.0117028000000000, 0.0106902500000000 ] - [ 0.0065288200000000, 0.0021063500000000, -0.0010884100000000 ] - [ -0.0005088300000000, 0.0117028000000000, -0.0106902500000000 ] - [ 0.0065288200000000, -0.0021063500000000, 0.0010884100000000 ] - [ -0.0038886100000000, 0.0115000600000000, -0.0106238200000000 ] - [ 0.0030836400000000, -0.0022605200000000, 0.0010902100000000 ] - [ 0.0333443900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0336879800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025890900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025661000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0104123900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0056790200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0079799000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0052872100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0153506800000000, 0.0039333400000000, 0.0000558800000000 ] - [ -0.0040456600000000, 0.0039269900000000, 0.0000001200000000 ] - [ 0.0153506800000000, -0.0039333400000000, -0.0000558800000000 ] - [ -0.0040456600000000, -0.0039269900000000, -0.0000001200000000 ] - [ 0.0168678800000000, -0.0013977300000000, 0.0000670300000000 ] - [ -0.0040281800000000, -0.0013701800000000, -0.0000000400000000 ] - [ 0.0168678800000000, 0.0013977300000000, -0.0000670300000000 ] - [ -0.0040281800000000, 0.0013701800000000, 0.0000000400000000 ] - [ 0.0037632300000000, 0.0006787600000000, -0.0000006500000000 ] - [ -0.0020253700000000, 0.0006820500000000, 0.0000001600000000 ] - [ 0.0037632300000000, -0.0006787600000000, 0.0000006500000000 ] - [ -0.0020253700000000, -0.0006820500000000, -0.0000001600000000 ] - [ -0.0094360500000000, 0.0114710200000000, 0.0012065000000000 ] - [ -0.0076606900000000, -0.0000941900000000, -0.0009590000000000 ] - [ 0.0033970900000000, -0.0003109200000000, -0.0003867800000000 ] - [ -0.0018972100000000, -0.0026683500000000, -0.0005345800000000 ] - [ 0.0033970900000000, 0.0003109200000000, 0.0003867800000000 ] - [ -0.0018972100000000, 0.0026683500000000, 0.0005345800000000 ] - [ -0.0094360500000000, -0.0114710200000000, -0.0012065000000000 ] - [ -0.0076606900000000, 0.0000941900000000, 0.0009590000000000 ] - [ -0.0070469600000000, 0.0084321600000000, 0.0032404300000000 ] - [ -0.0057056900000000, -0.0029930800000000, 0.0011116800000000 ] - [ 0.0014057700000000, 0.0025852900000000, 0.0016787500000000 ] - [ -0.0038527100000000, 0.0002314300000000, 0.0015388500000000 ] - [ 0.0014057700000000, -0.0025852900000000, -0.0016787500000000 ] - [ -0.0038527100000000, -0.0002314300000000, -0.0015388500000000 ] - [ -0.0070469600000000, -0.0084321600000000, -0.0032404300000000 ] - [ -0.0057056900000000, 0.0029930800000000, -0.0011116800000000 ] - [ -0.0008164900000000, 0.0048533200000000, -0.0006616600000000 ] - [ -0.0008028200000000, 0.0029969200000000, 0.0006626900000000 ] - [ -0.0008164900000000, -0.0048533200000000, 0.0006616600000000 ] - [ -0.0008028200000000, -0.0029969200000000, -0.0006626900000000 ] - [ -0.0008823600000000, -0.0023338700000000, -0.0007306900000000 ] - [ -0.0008645500000000, -0.0004072500000000, 0.0007310900000000 ] - [ -0.0008823600000000, 0.0023338700000000, 0.0007306900000000 ] - [ -0.0008645500000000, 0.0004072500000000, -0.0007310900000000 ] - [ -0.0036262400000000, 0.0022721100000000, -0.0056737200000000 ] - [ -0.0036473000000000, -0.0009203200000000, 0.0057089100000000 ] - [ -0.0036262400000000, -0.0022721100000000, 0.0056737200000000 ] - [ -0.0036473000000000, 0.0009203200000000, -0.0057089100000000 ] - [ 0.0024651300000000, 0.0044151100000000, -0.0010543800000000 ] - [ -0.0031660900000000, 0.0004330600000000, -0.0011795700000000 ] - [ 0.0037037900000000, 0.0005341200000000, -0.0011099800000000 ] - [ -0.0010745100000000, -0.0023397300000000, -0.0008695500000000 ] - [ 0.0037037900000000, -0.0005341200000000, 0.0011099800000000 ] - [ -0.0010745100000000, 0.0023397300000000, 0.0008695500000000 ] - [ 0.0024651300000000, -0.0044151100000000, 0.0010543800000000 ] - [ -0.0031660900000000, -0.0004330600000000, 0.0011795700000000 ] - [ 0.0044032500000000, 0.0015051200000000, 0.0010151600000000 ] - [ -0.0012081000000000, -0.0024748900000000, 0.0008892100000000 ] - [ 0.0017578100000000, 0.0034414500000000, 0.0009584100000000 ] - [ -0.0030325200000000, 0.0005678700000000, 0.0011992200000000 ] - [ 0.0017578100000000, -0.0034414500000000, -0.0009584100000000 ] - [ -0.0030325200000000, -0.0005678700000000, -0.0011992200000000 ] - [ 0.0044032500000000, -0.0015051200000000, -0.0010151600000000 ] - [ -0.0012081000000000, 0.0024748900000000, -0.0008892100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0987663700000000, 0.0236450600000000 ] - [ 0.0000000000000000, -0.0030918700000000, -0.0003157400000000 ] - [ 0.0000000000000000, -0.0312396700000000, -0.0013664700000000 ] - [ 0.0000000000000000, -0.0018976700000000, 0.0001861600000000 ] - [ -0.0131245700000000, 0.0128433300000000, 0.0070198500000000 ] - [ -0.0002863200000000, 0.0006216500000000, 0.0005927100000000 ] - [ -0.0097844800000000, 0.0127384700000000, 0.0071122300000000 ] - [ 0.0031453500000000, 0.0004743700000000, 0.0005914400000000 ] - [ 0.0131245700000000, 0.0128433300000000, 0.0070198500000000 ] - [ 0.0002863200000000, 0.0006216500000000, 0.0005927100000000 ] - [ 0.0097844800000000, 0.0127384700000000, 0.0071122300000000 ] - [ -0.0031453500000000, 0.0004743700000000, 0.0005914400000000 ] - [ -0.0000148300000000, 0.0050698000000000, 0.0000562500000000 ] - [ 0.0000148300000000, 0.0050698000000000, 0.0000562500000000 ] - [ -0.0000024600000000, 0.0042186600000000, 0.0000313300000000 ] - [ 0.0000024600000000, 0.0042186600000000, 0.0000313300000000 ] - [ -0.0170386900000000, 0.0115990000000000, -0.0085947700000000 ] - [ -0.0004695000000000, 0.0001153500000000, -0.0006361900000000 ] - [ -0.0135111800000000, 0.0114494100000000, -0.0084964700000000 ] - [ 0.0029597000000000, -0.0000149800000000, -0.0006375800000000 ] - [ 0.0170386900000000, 0.0115990000000000, -0.0085947700000000 ] - [ 0.0004695000000000, 0.0001153500000000, -0.0006361900000000 ] - [ 0.0135111800000000, 0.0114494100000000, -0.0084964700000000 ] - [ -0.0029597000000000, -0.0000149800000000, -0.0006375800000000 ] - [ 0.0000265300000000, -0.0216526800000000, -0.0031842400000000 ] - [ -0.0000265300000000, -0.0216526800000000, -0.0031842400000000 ] - [ 0.0000008600000000, -0.0079234900000000, -0.0001465100000000 ] - [ -0.0000008600000000, -0.0079234900000000, -0.0001465100000000 ] - [ 0.0000000000000000, 0.0145524900000000, -0.0008302300000000 ] - [ 0.0000000000000000, 0.0019543200000000, -0.0000934300000000 ] - [ 0.0000000000000000, 0.0105324900000000, 0.0017245300000000 ] - [ 0.0000000000000000, 0.0018201400000000, 0.0001476000000000 ] - [ 0.0000000000000000, 0.0144826100000000, -0.0055521400000000 ] - [ 0.0000000000000000, 0.0046546500000000, -0.0003180400000000 ] - [ 0.0000000000000000, 0.0070432300000000, -0.0050685300000000 ] - [ 0.0000000000000000, -0.0032195800000000, -0.0003167000000000 ] - [ 0.0000000000000000, 0.0150449900000000, 0.0003796400000000 ] - [ 0.0000000000000000, -0.0006776500000000, 0.0002214300000000 ] - [ 0.0000000000000000, 0.0173722300000000, 0.0009998400000000 ] - [ 0.0000000000000000, 0.0020788600000000, 0.0002227000000000 ] - [ 0.0000000000000000, -0.0046154000000000, -0.0002079300000000 ] - [ 0.0000000000000000, -0.0000628600000000, 0.0000022700000000 ] - [ 0.0000000000000000, -0.0059897300000000, -0.0002281600000000 ] - [ 0.0000000000000000, -0.0014362000000000, 0.0000020500000000 ] - [ 0.0122317300000000, 0.0111107000000000, -0.0017297300000000 ] - [ -0.0044573900000000, 0.0021217900000000, -0.0007501200000000 ] - [ 0.0051598500000000, 0.0024922000000000, -0.0019514700000000 ] - [ 0.0000790300000000, -0.0008193600000000, -0.0009731800000000 ] - [ -0.0031917700000000, 0.0053879800000000, 0.0001154100000000 ] - [ 0.0018882900000000, 0.0020703300000000, 0.0010969000000000 ] - [ -0.0143132300000000, 0.0080239000000000, 0.0003196000000000 ] - [ 0.0024956800000000, -0.0007664000000000, 0.0013204800000000 ] - [ 0.0143132300000000, 0.0080239000000000, 0.0003196000000000 ] - [ -0.0024956800000000, -0.0007664000000000, 0.0013204800000000 ] - [ 0.0031917700000000, 0.0053879800000000, 0.0001154100000000 ] - [ -0.0018882900000000, 0.0020703300000000, 0.0010969000000000 ] - [ -0.0051598500000000, 0.0024922000000000, -0.0019514700000000 ] - [ -0.0000790300000000, -0.0008193600000000, -0.0009731800000000 ] - [ -0.0122317300000000, 0.0111107000000000, -0.0017297300000000 ] - [ 0.0044573900000000, 0.0021217900000000, -0.0007501200000000 ] - [ 0.0029291900000000, 0.0008530500000000, 0.0004140900000000 ] - [ -0.0029291900000000, 0.0008530500000000, 0.0004140900000000 ] - [ -0.0029194800000000, -0.0070299800000000, 0.0004102100000000 ] - [ 0.0029194800000000, -0.0070299800000000, 0.0004102100000000 ] - [ -0.0029861800000000, -0.0044088800000000, -0.0003779700000000 ] - [ 0.0029861800000000, -0.0044088800000000, -0.0003779700000000 ] - [ 0.0029936100000000, -0.0016434100000000, -0.0003803600000000 ] - [ -0.0029936100000000, -0.0016434100000000, -0.0003803600000000 ] - [ 0.0013549800000000, 0.0051913600000000, 0.0011007200000000 ] - [ -0.0013549800000000, 0.0051913600000000, 0.0011007200000000 ] - [ -0.0013571600000000, 0.0038102900000000, 0.0011045100000000 ] - [ 0.0013571600000000, 0.0038102900000000, 0.0011045100000000 ] - [ 0.0000378700000000, -0.0051092200000000, -0.0012180700000000 ] - [ -0.0013379000000000, 0.0006031300000000, -0.0010749000000000 ] - [ 0.0012670000000000, -0.0059513300000000, -0.0008718800000000 ] - [ 0.0006250000000000, -0.0021303200000000, -0.0009980000000000 ] - [ 0.0007072000000000, -0.0030728200000000, 0.0011961400000000 ] - [ 0.0013457200000000, 0.0007542800000000, 0.0010719900000000 ] - [ -0.0020380300000000, -0.0080153000000000, 0.0008553800000000 ] - [ -0.0006309000000000, -0.0022803700000000, 0.0009952400000000 ] - [ 0.0020380300000000, -0.0080153000000000, 0.0008553800000000 ] - [ 0.0006309000000000, -0.0022803700000000, 0.0009952400000000 ] - [ -0.0007072000000000, -0.0030728200000000, 0.0011961400000000 ] - [ -0.0013457200000000, 0.0007542800000000, 0.0010719900000000 ] - [ -0.0012670000000000, -0.0059513300000000, -0.0008718800000000 ] - [ -0.0006250000000000, -0.0021303200000000, -0.0009980000000000 ] - [ -0.0000378700000000, -0.0051092200000000, -0.0012180700000000 ] - [ 0.0013379000000000, 0.0006031300000000, -0.0010749000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0236468700000000, -0.1154939700000000 ] - [ 0.0000000000000000, -0.0003156600000000, -0.0004086500000000 ] - [ 0.0000000000000000, 0.0013660300000000, 0.0607018800000000 ] - [ 0.0000000000000000, -0.0001861100000000, 0.0003565700000000 ] - [ -0.0154601400000000, 0.0117214200000000, 0.0013636200000000 ] - [ -0.0011134200000000, -0.0001310600000000, 0.0000645700000000 ] - [ -0.0120860900000000, 0.0116272900000000, 0.0013131800000000 ] - [ 0.0023354700000000, -0.0002789400000000, 0.0000567100000000 ] - [ 0.0154601400000000, 0.0117214200000000, 0.0013636200000000 ] - [ 0.0011134200000000, -0.0001310600000000, 0.0000645700000000 ] - [ 0.0120860900000000, 0.0116272900000000, 0.0013131800000000 ] - [ -0.0023354700000000, -0.0002789400000000, 0.0000567100000000 ] - [ -0.0000013700000000, 0.0000558000000000, -0.0022927000000000 ] - [ 0.0000013700000000, 0.0000558000000000, -0.0022927000000000 ] - [ -0.0000020800000000, -0.0000316600000000, 0.0023008100000000 ] - [ 0.0000020800000000, -0.0000316600000000, 0.0023008100000000 ] - [ 0.0150133500000000, -0.0127113400000000, 0.0018678100000000 ] - [ -0.0024348000000000, 0.0003485600000000, -0.0000944000000000 ] - [ 0.0185447000000000, -0.0129175700000000, 0.0018215200000000 ] - [ 0.0010095100000000, 0.0002176300000000, -0.0001022700000000 ] - [ -0.0150133500000000, -0.0127113400000000, 0.0018678100000000 ] - [ 0.0024348000000000, 0.0003485600000000, -0.0000944000000000 ] - [ -0.0185447000000000, -0.0129175700000000, 0.0018215200000000 ] - [ -0.0010095100000000, 0.0002176300000000, -0.0001022700000000 ] - [ 0.0000608600000000, -0.0021732800000000, -0.0040085300000000 ] - [ -0.0000608600000000, -0.0021732800000000, -0.0040085300000000 ] - [ -0.0000278100000000, -0.0006547900000000, 0.0026763000000000 ] - [ 0.0000278100000000, -0.0006547900000000, 0.0026763000000000 ] - [ 0.0000000000000000, -0.0003643600000000, -0.0043532000000000 ] - [ 0.0000000000000000, 0.0000205900000000, -0.0002129800000000 ] - [ 0.0000000000000000, -0.0003603500000000, 0.0043844200000000 ] - [ 0.0000000000000000, -0.0000072100000000, 0.0002249600000000 ] - [ 0.0000000000000000, -0.0047410800000000, 0.0016422000000000 ] - [ 0.0000000000000000, 0.0041382200000000, -0.0000310200000000 ] - [ 0.0000000000000000, -0.0120621200000000, 0.0026293800000000 ] - [ 0.0000000000000000, -0.0037103500000000, -0.0000260200000000 ] - [ 0.0000000000000000, -0.0012820200000000, 0.0069279300000000 ] - [ 0.0000000000000000, -0.0014576300000000, 0.0000251500000000 ] - [ 0.0000000000000000, 0.0006848300000000, 0.0082055900000000 ] - [ 0.0000000000000000, 0.0012798600000000, 0.0000298400000000 ] - [ 0.0000000000000000, -0.0021194800000000, 0.0000228600000000 ] - [ 0.0000000000000000, 0.0006183000000000, -0.0000006100000000 ] - [ 0.0000000000000000, -0.0034944800000000, 0.0000210000000000 ] - [ 0.0000000000000000, -0.0007456600000000, 0.0000000100000000 ] - [ 0.0007180000000000, 0.0016262200000000, 0.0107302100000000 ] - [ -0.0014991500000000, 0.0014699600000000, -0.0007486900000000 ] - [ 0.0019631400000000, -0.0010088800000000, -0.0068577400000000 ] - [ 0.0007460900000000, -0.0014648900000000, -0.0013437700000000 ] - [ -0.0000468300000000, 0.0018847200000000, -0.0047920200000000 ] - [ 0.0012140200000000, 0.0014421500000000, 0.0007246000000000 ] - [ -0.0027383800000000, -0.0013401300000000, 0.0127607500000000 ] - [ -0.0004349800000000, -0.0014390600000000, 0.0013235700000000 ] - [ 0.0027383800000000, -0.0013401300000000, 0.0127607500000000 ] - [ 0.0004349800000000, -0.0014390600000000, 0.0013235700000000 ] - [ 0.0000468300000000, 0.0018847200000000, -0.0047920200000000 ] - [ -0.0012140200000000, 0.0014421500000000, 0.0007246000000000 ] - [ -0.0019631400000000, -0.0010088800000000, -0.0068577400000000 ] - [ -0.0007460900000000, -0.0014648900000000, -0.0013437700000000 ] - [ -0.0007180000000000, 0.0016262200000000, 0.0107302100000000 ] - [ 0.0014991500000000, 0.0014699600000000, -0.0007486900000000 ] - [ -0.0023263800000000, 0.0059776500000000, 0.0000479600000000 ] - [ 0.0023263800000000, 0.0059776500000000, 0.0000479600000000 ] - [ 0.0023417700000000, -0.0018677600000000, 0.0000532300000000 ] - [ -0.0023417700000000, -0.0018677600000000, 0.0000532300000000 ] - [ -0.0026961300000000, -0.0028624500000000, -0.0000216600000000 ] - [ 0.0026961300000000, -0.0028624500000000, -0.0000216600000000 ] - [ 0.0027109700000000, -0.0001227000000000, -0.0000147000000000 ] - [ -0.0027109700000000, -0.0001227000000000, -0.0000147000000000 ] - [ -0.0012249200000000, 0.0006440600000000, 0.0003672800000000 ] - [ 0.0012249200000000, 0.0006440600000000, 0.0003672800000000 ] - [ 0.0012319200000000, -0.0007280200000000, 0.0004043300000000 ] - [ -0.0012319200000000, -0.0007280200000000, 0.0004043300000000 ] - [ -0.0015251000000000, 0.0020310100000000, 0.0020410100000000 ] - [ -0.0009483100000000, 0.0014197600000000, -0.0006877200000000 ] - [ 0.0004611200000000, -0.0008528100000000, -0.0040673800000000 ] - [ 0.0010114800000000, -0.0014659900000000, -0.0013824600000000 ] - [ 0.0014909500000000, 0.0020505500000000, -0.0020008100000000 ] - [ 0.0009417900000000, 0.0014383600000000, 0.0006867800000000 ] - [ -0.0004361500000000, -0.0008746700000000, 0.0041072400000000 ] - [ -0.0010054700000000, -0.0014832400000000, 0.0013806900000000 ] - [ 0.0004361500000000, -0.0008746700000000, 0.0041072400000000 ] - [ 0.0010054700000000, -0.0014832400000000, 0.0013806900000000 ] - [ -0.0014909500000000, 0.0020505500000000, -0.0020008100000000 ] - [ -0.0009417900000000, 0.0014383600000000, 0.0006867800000000 ] - [ -0.0004611200000000, -0.0008528100000000, -0.0040673800000000 ] - [ -0.0010114800000000, -0.0014659900000000, -0.0013824600000000 ] - [ 0.0015251000000000, 0.0020310100000000, 0.0020410100000000 ] - [ 0.0009483100000000, 0.0014197600000000, -0.0006877200000000 ]- atom: 5 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0058168000000000, -0.0114311800000000, -0.0137496500000000 ] - [ 0.0045367900000000, 0.0014366500000000, 0.0006134300000000 ] - [ -0.0058168000000000, -0.0114311800000000, 0.0137496500000000 ] - [ 0.0045367900000000, 0.0014366500000000, -0.0006134300000000 ] - [ -0.1676888900000000, 0.0235864500000000, 0.0000000000000000 ] - [ 0.0049088900000000, -0.0004903700000000, 0.0000000000000000 ] - [ 0.0024753200000000, -0.0000162100000000, 0.0000000000000000 ] - [ 0.0034298800000000, -0.0008839900000000, 0.0000000000000000 ] - [ 0.0399587000000000, 0.0065221600000000, 0.0000000000000000 ] - [ 0.0273340800000000, 0.0064350400000000, 0.0000000000000000 ] - [ -0.0083397200000000, -0.0001715900000000, 0.0000000000000000 ] - [ 0.0023005900000000, -0.0002389800000000, 0.0000000000000000 ] - [ 0.0048090900000000, 0.0012378000000000, -0.0007103100000000 ] - [ -0.0022226000000000, -0.0153185100000000, 0.0168249100000000 ] - [ 0.0048090900000000, 0.0012378000000000, 0.0007103100000000 ] - [ -0.0022226000000000, -0.0153185100000000, -0.0168249100000000 ] - [ 0.0006326400000000, 0.0000711700000000, 0.0000000000000000 ] - [ 0.0006171500000000, -0.0010432000000000, 0.0000000000000000 ] - [ -0.0115211100000000, -0.0038629100000000, 0.0000000000000000 ] - [ 0.0069261300000000, 0.0001167000000000, 0.0000000000000000 ] - [ -0.0072934400000000, -0.0005234600000000, 0.0000000000000000 ] - [ 0.0059767900000000, -0.0000023100000000, 0.0000000000000000 ] - [ 0.0009875800000000, -0.0007152600000000, 0.0000000000000000 ] - [ 0.0009685100000000, 0.0006436100000000, 0.0000000000000000 ] - [ 0.0068581300000000, -0.0024383600000000, -0.0003840800000000 ] - [ -0.0008211700000000, 0.0106961200000000, 0.0053221700000000 ] - [ 0.0068581300000000, -0.0024383600000000, 0.0003840800000000 ] - [ -0.0008211700000000, 0.0106961200000000, -0.0053221700000000 ] - [ -0.0042893300000000, 0.0119736500000000, -0.0164663100000000 ] - [ 0.0069380300000000, -0.0019974400000000, 0.0004219200000000 ] - [ -0.0042893300000000, 0.0119736500000000, 0.0164663100000000 ] - [ 0.0069380300000000, -0.0019974400000000, -0.0004219200000000 ] - [ 0.0327001900000000, -0.0118017000000000, 0.0000000000000000 ] - [ -0.0062828800000000, 0.0016324400000000, 0.0000000000000000 ] - [ 0.0025261700000000, -0.0004053100000000, 0.0000000000000000 ] - [ -0.0022768200000000, -0.0043491000000000, 0.0000000000000000 ] - [ 0.0027676600000000, 0.0048953300000000, 0.0000000000000000 ] - [ -0.0026681300000000, -0.0018762800000000, 0.0000000000000000 ] - [ 0.0049058400000000, 0.0009452000000000, 0.0000000000000000 ] - [ -0.0036561600000000, 0.0011610500000000, 0.0000000000000000 ] - [ 0.0133379900000000, -0.0006139900000000, 0.0000000000000000 ] - [ -0.0032257400000000, 0.0017066700000000, 0.0000000000000000 ] - [ 0.0019982000000000, -0.0014464200000000, 0.0000000000000000 ] - [ -0.0019797400000000, 0.0001368500000000, 0.0000000000000000 ] - [ -0.0021304500000000, 0.0020261900000000, -0.0007079300000000 ] - [ -0.0011125800000000, 0.0005294500000000, -0.0014582400000000 ] - [ 0.0161591500000000, 0.0032210500000000, -0.0044845800000000 ] - [ -0.0026248400000000, -0.0020747400000000, -0.0007616600000000 ] - [ 0.0047013700000000, -0.0010030500000000, 0.0014799500000000 ] - [ -0.0015253900000000, 0.0020387400000000, 0.0009133100000000 ] - [ -0.0060167800000000, 0.0011547600000000, 0.0043694500000000 ] - [ -0.0035518000000000, -0.0051840400000000, -0.0020766000000000 ] - [ 0.0161591500000000, 0.0032210500000000, 0.0044845800000000 ] - [ -0.0026248400000000, -0.0020747400000000, 0.0007616600000000 ] - [ -0.0021304500000000, 0.0020261900000000, 0.0007079300000000 ] - [ -0.0011125800000000, 0.0005294500000000, 0.0014582400000000 ] - [ -0.0060167800000000, 0.0011547600000000, -0.0043694500000000 ] - [ -0.0035518000000000, -0.0051840400000000, 0.0020766000000000 ] - [ 0.0047013700000000, -0.0010030500000000, -0.0014799500000000 ] - [ -0.0015253900000000, 0.0020387400000000, -0.0009133100000000 ] - [ -0.0025651200000000, 0.0033205600000000, 0.0000000000000000 ] - [ 0.0023347900000000, 0.0114162400000000, 0.0000000000000000 ] - [ -0.0036371400000000, -0.0038664500000000, 0.0000000000000000 ] - [ 0.0035818500000000, -0.0044112800000000, 0.0000000000000000 ] - [ -0.0068899500000000, -0.0031521900000000, 0.0000000000000000 ] - [ 0.0305394100000000, -0.0118606100000000, 0.0000000000000000 ] - [ -0.0025382000000000, 0.0008063200000000, 0.0000000000000000 ] - [ 0.0024528200000000, 0.0056560100000000, 0.0000000000000000 ] - [ -0.0020847200000000, 0.0015093500000000, 0.0000000000000000 ] - [ 0.0010363000000000, -0.0017665700000000, 0.0000000000000000 ] - [ -0.0024549700000000, -0.0001424000000000, 0.0000000000000000 ] - [ 0.0011389400000000, -0.0018221200000000, 0.0000000000000000 ] - [ 0.0139546000000000, 0.0028841600000000, 0.0003645800000000 ] - [ -0.0043941200000000, 0.0008196700000000, -0.0011363300000000 ] - [ -0.0000931700000000, -0.0035350000000000, -0.0024868600000000 ] - [ -0.0006941900000000, -0.0006294900000000, -0.0007631600000000 ] - [ -0.0006271400000000, -0.0006915100000000, -0.0029947900000000 ] - [ -0.0033273100000000, 0.0030778700000000, 0.0032799400000000 ] - [ 0.0045328700000000, -0.0034937300000000, 0.0020152100000000 ] - [ -0.0036091900000000, -0.0008482900000000, 0.0011236800000000 ] - [ -0.0000931700000000, -0.0035350000000000, 0.0024868600000000 ] - [ -0.0006941900000000, -0.0006294900000000, 0.0007631600000000 ] - [ 0.0139546000000000, 0.0028841600000000, -0.0003645800000000 ] - [ -0.0043941200000000, 0.0008196700000000, 0.0011363300000000 ] - [ 0.0045328700000000, -0.0034937300000000, -0.0020152100000000 ] - [ -0.0036091900000000, -0.0008482900000000, -0.0011236800000000 ] - [ -0.0006271400000000, -0.0006915100000000, 0.0029947900000000 ] - [ -0.0033273100000000, 0.0030778700000000, -0.0032799400000000 ]- atom: 5 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0058712300000000, 0.0114782200000000, 0.0137964300000000 ] - [ -0.0045343900000000, -0.0014226900000000, -0.0006087000000000 ] - [ 0.0058712300000000, 0.0114782200000000, -0.0137964300000000 ] - [ -0.0045343900000000, -0.0014226900000000, 0.0006087000000000 ] - [ 0.1651099100000000, -0.0230296600000000, 0.0000000000000000 ] - [ -0.0083536900000000, 0.0006295200000000, 0.0000000000000000 ] - [ 0.0009931200000000, -0.0001184800000000, 0.0000000000000000 ] - [ 0.0000051700000000, 0.0007400400000000, 0.0000000000000000 ] - [ -0.0370577000000000, -0.0064142300000000, 0.0000000000000000 ] - [ -0.0236335000000000, -0.0062946300000000, 0.0000000000000000 ] - [ 0.0048847200000000, 0.0000286700000000, 0.0000000000000000 ] - [ -0.0057429200000000, 0.0001004500000000, 0.0000000000000000 ] - [ -0.0048039200000000, -0.0012526300000000, 0.0007150900000000 ] - [ 0.0021737400000000, 0.0152320100000000, -0.0167336000000000 ] - [ -0.0048039200000000, -0.0012526300000000, -0.0007150900000000 ] - [ 0.0021737400000000, 0.0152320100000000, 0.0167336000000000 ] - [ -0.0040597700000000, 0.0000699800000000, 0.0000000000000000 ] - [ -0.0040753400000000, 0.0011735700000000, 0.0000000000000000 ] - [ 0.0149284200000000, 0.0037315700000000, 0.0000000000000000 ] - [ -0.0034779000000000, -0.0002531900000000, 0.0000000000000000 ] - [ 0.0107253000000000, 0.0006498400000000, 0.0000000000000000 ] - [ -0.0025285000000000, 0.0001406200000000, 0.0000000000000000 ] - [ -0.0044146000000000, 0.0005850500000000, 0.0000000000000000 ] - [ -0.0044342100000000, -0.0007796500000000, 0.0000000000000000 ] - [ -0.0068552300000000, 0.0024604600000000, 0.0003850300000000 ] - [ 0.0006985900000000, -0.0106886900000000, -0.0052972400000000 ] - [ -0.0068552300000000, 0.0024604600000000, -0.0003850300000000 ] - [ 0.0006985900000000, -0.0106886900000000, 0.0052972400000000 ] - [ 0.0044025900000000, -0.0119972800000000, 0.0165217200000000 ] - [ -0.0069363200000000, 0.0019814100000000, -0.0004209400000000 ] - [ 0.0044025900000000, -0.0119972800000000, -0.0165217200000000 ] - [ -0.0069363200000000, 0.0019814100000000, 0.0004209400000000 ] - [ -0.0344484100000000, 0.0212464200000000, 0.0000000000000000 ] - [ 0.0062667100000000, 0.0062022900000000, 0.0000000000000000 ] - [ -0.0025370900000000, -0.0074473500000000, 0.0000000000000000 ] - [ 0.0022803700000000, -0.0035079900000000, 0.0000000000000000 ] - [ -0.0027737400000000, -0.0076419600000000, 0.0000000000000000 ] - [ 0.0026711000000000, -0.0008749600000000, 0.0000000000000000 ] - [ -0.0049493500000000, 0.0018004800000000, 0.0000000000000000 ] - [ 0.0036548200000000, 0.0015838200000000, 0.0000000000000000 ] - [ -0.0139438200000000, 0.0014038500000000, 0.0000000000000000 ] - [ 0.0032213300000000, -0.0003092500000000, 0.0000000000000000 ] - [ -0.0020243500000000, 0.0000371600000000, 0.0000000000000000 ] - [ 0.0019799300000000, -0.0015185400000000, 0.0000000000000000 ] - [ 0.0001696600000000, 0.0008766200000000, -0.0013642900000000 ] - [ -0.0008199600000000, 0.0023773700000000, -0.0006130000000000 ] - [ -0.0143207700000000, -0.0061276600000000, 0.0023914300000000 ] - [ 0.0045706900000000, -0.0008389600000000, -0.0013063200000000 ] - [ -0.0027533400000000, 0.0039454000000000, 0.0005861800000000 ] - [ 0.0034680200000000, 0.0008697600000000, 0.0011570500000000 ] - [ 0.0040818300000000, -0.0040908700000000, -0.0023215100000000 ] - [ 0.0016077700000000, 0.0022263200000000, 0.0041059700000000 ] - [ -0.0143207700000000, -0.0061276600000000, -0.0023914300000000 ] - [ 0.0045706900000000, -0.0008389600000000, 0.0013063200000000 ] - [ 0.0001696600000000, 0.0008766200000000, 0.0013642900000000 ] - [ -0.0008199600000000, 0.0023773700000000, 0.0006130000000000 ] - [ 0.0040818300000000, -0.0040908700000000, 0.0023215100000000 ] - [ 0.0016077700000000, 0.0022263200000000, -0.0041059700000000 ] - [ -0.0027533400000000, 0.0039454000000000, -0.0005861800000000 ] - [ 0.0034680200000000, 0.0008697600000000, -0.0011570500000000 ] - [ 0.0025568200000000, 0.0045384000000000, 0.0000000000000000 ] - [ -0.0023282800000000, -0.0035339900000000, 0.0000000000000000 ] - [ 0.0036363200000000, -0.0039871500000000, 0.0000000000000000 ] - [ -0.0035366300000000, -0.0034521600000000, 0.0000000000000000 ] - [ 0.0069121100000000, 0.0004233100000000, 0.0000000000000000 ] - [ -0.0284925400000000, 0.0078676500000000, 0.0000000000000000 ] - [ 0.0025292900000000, 0.0019455200000000, 0.0000000000000000 ] - [ -0.0024357500000000, -0.0028963700000000, 0.0000000000000000 ] - [ 0.0020814000000000, -0.0001278100000000, 0.0000000000000000 ] - [ -0.0010064600000000, 0.0031663900000000, 0.0000000000000000 ] - [ 0.0024549800000000, -0.0012501100000000, 0.0000000000000000 ] - [ -0.0010920100000000, 0.0004417000000000, 0.0000000000000000 ] - [ -0.0159185800000000, 0.0000094600000000, -0.0024937800000000 ] - [ 0.0024452100000000, 0.0020924300000000, -0.0009357200000000 ] - [ 0.0020205900000000, 0.0006224200000000, 0.0004113000000000 ] - [ 0.0026479600000000, -0.0022748900000000, -0.0013083400000000 ] - [ 0.0025596200000000, 0.0036408400000000, 0.0050992400000000 ] - [ 0.0052637800000000, -0.0001555600000000, -0.0011965500000000 ] - [ -0.0064730000000000, 0.0005613500000000, 0.0000446200000000 ] - [ 0.0016615900000000, -0.0020592600000000, 0.0009461000000000 ] - [ 0.0020205900000000, 0.0006224200000000, -0.0004113000000000 ] - [ 0.0026479600000000, -0.0022748900000000, 0.0013083400000000 ] - [ -0.0159185800000000, 0.0000094600000000, 0.0024937800000000 ] - [ 0.0024452100000000, 0.0020924300000000, 0.0009357200000000 ] - [ -0.0064730000000000, 0.0005613500000000, -0.0000446200000000 ] - [ 0.0016615900000000, -0.0020592600000000, -0.0009461000000000 ] - [ 0.0025596200000000, 0.0036408400000000, -0.0050992400000000 ] - [ 0.0052637800000000, -0.0001555600000000, 0.0011965500000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0096195100000000, 0.0128204800000000, 0.0117260200000000 ] - [ 0.0017851200000000, 0.0005458200000000, -0.0002053700000000 ] - [ -0.0096195100000000, 0.0128204800000000, -0.0117260200000000 ] - [ 0.0017851200000000, 0.0005458200000000, 0.0002053700000000 ] - [ 0.0219644700000000, -0.1499717000000000, 0.0000000000000000 ] - [ -0.0022853200000000, -0.0013037600000000, 0.0000000000000000 ] - [ 0.0017743500000000, 0.0053584900000000, 0.0000000000000000 ] - [ 0.0009133000000000, 0.0040071500000000, 0.0000000000000000 ] - [ -0.0046923900000000, -0.0189936800000000, 0.0000000000000000 ] - [ -0.0046768100000000, -0.0126510700000000, 0.0000000000000000 ] - [ -0.0016240700000000, 0.0105241100000000, 0.0000000000000000 ] - [ -0.0015537500000000, 0.0013686200000000, 0.0000000000000000 ] - [ 0.0021853200000000, 0.0000517900000000, 0.0002832200000000 ] - [ -0.0115537900000000, 0.0115254300000000, -0.0127798700000000 ] - [ 0.0021853200000000, 0.0000517900000000, -0.0002832200000000 ] - [ -0.0115537900000000, 0.0115254300000000, 0.0127798700000000 ] - [ -0.0028397700000000, 0.0058292400000000, 0.0000000000000000 ] - [ -0.0017139700000000, 0.0058282600000000, 0.0000000000000000 ] - [ -0.0020864000000000, -0.0279058900000000, 0.0000000000000000 ] - [ 0.0019082700000000, -0.0018100200000000, 0.0000000000000000 ] - [ 0.0023118000000000, 0.0137675900000000, 0.0000000000000000 ] - [ 0.0017950400000000, 0.0015094700000000, 0.0000000000000000 ] - [ -0.0024318300000000, -0.0070617900000000, 0.0000000000000000 ] - [ -0.0010775100000000, -0.0070618000000000, 0.0000000000000000 ] - [ -0.0019947300000000, 0.0011244500000000, 0.0002542300000000 ] - [ 0.0158505200000000, 0.0153339800000000, 0.0072018900000000 ] - [ -0.0019947300000000, 0.0011244500000000, -0.0002542300000000 ] - [ 0.0158505200000000, 0.0153339800000000, -0.0072018900000000 ] - [ 0.0161906800000000, 0.0164032500000000, -0.0154213500000000 ] - [ -0.0017448800000000, 0.0005812000000000, -0.0002190900000000 ] - [ 0.0161906800000000, 0.0164032500000000, 0.0154213500000000 ] - [ -0.0017448800000000, 0.0005812000000000, 0.0002190900000000 ] - [ -0.0196209500000000, 0.0333303600000000, 0.0000000000000000 ] - [ 0.0007486800000000, 0.0063364300000000, 0.0000000000000000 ] - [ 0.0006873000000000, -0.0095208200000000, 0.0000000000000000 ] - [ -0.0002946000000000, -0.0049251000000000, 0.0000000000000000 ] - [ 0.0011646300000000, -0.0086409400000000, 0.0000000000000000 ] - [ -0.0001849900000000, -0.0021053700000000, 0.0000000000000000 ] - [ 0.0027690000000000, 0.0057809200000000, 0.0000000000000000 ] - [ -0.0005528700000000, 0.0021240500000000, 0.0000000000000000 ] - [ -0.0018021100000000, 0.0092603400000000, 0.0000000000000000 ] - [ 0.0008126000000000, 0.0006638800000000, 0.0000000000000000 ] - [ -0.0020533700000000, -0.0049466200000000, 0.0000000000000000 ] - [ 0.0003254400000000, -0.0011680600000000, 0.0000000000000000 ] - [ 0.0002420300000000, -0.0005109400000000, -0.0014142400000000 ] - [ -0.0028700400000000, -0.0008322400000000, -0.0014928700000000 ] - [ 0.0041733700000000, 0.0211889300000000, -0.0139512100000000 ] - [ 0.0017442100000000, -0.0009509100000000, -0.0011278000000000 ] - [ 0.0018064700000000, -0.0065075800000000, 0.0024946600000000 ] - [ 0.0012491000000000, 0.0009035700000000, 0.0010874700000000 ] - [ 0.0024496200000000, -0.0007307500000000, -0.0005918100000000 ] - [ -0.0073131700000000, 0.0018382400000000, 0.0013720500000000 ] - [ 0.0041733700000000, 0.0211889300000000, 0.0139512100000000 ] - [ 0.0017442100000000, -0.0009509100000000, 0.0011278000000000 ] - [ 0.0002420300000000, -0.0005109400000000, 0.0014142400000000 ] - [ -0.0028700400000000, -0.0008322400000000, 0.0014928700000000 ] - [ 0.0024496200000000, -0.0007307500000000, 0.0005918100000000 ] - [ -0.0073131700000000, 0.0018382400000000, -0.0013720500000000 ] - [ 0.0018064700000000, -0.0065075800000000, -0.0024946600000000 ] - [ 0.0012491000000000, 0.0009035700000000, -0.0010874700000000 ] - [ -0.0004369700000000, 0.0028413300000000, 0.0000000000000000 ] - [ 0.0012979500000000, -0.0034617300000000, 0.0000000000000000 ] - [ -0.0007388300000000, -0.0027028300000000, 0.0000000000000000 ] - [ 0.0026850900000000, 0.0017945600000000, 0.0000000000000000 ] - [ 0.0014202900000000, 0.0006480700000000, 0.0000000000000000 ] - [ -0.0029051300000000, 0.0124561300000000, 0.0000000000000000 ] - [ -0.0004694200000000, 0.0006660600000000, 0.0000000000000000 ] - [ 0.0009482500000000, -0.0029011300000000, 0.0000000000000000 ] - [ 0.0004393800000000, 0.0000121000000000, 0.0000000000000000 ] - [ -0.0032945100000000, -0.0056985300000000, 0.0000000000000000 ] - [ 0.0004662800000000, -0.0005785500000000, 0.0000000000000000 ] - [ -0.0036641600000000, -0.0014120500000000, 0.0000000000000000 ] - [ -0.0022559600000000, 0.0113418100000000, 0.0043177200000000 ] - [ -0.0004974400000000, 0.0019740200000000, -0.0010463700000000 ] - [ -0.0018287000000000, -0.0048061800000000, -0.0019655000000000 ] - [ 0.0022256200000000, -0.0029391800000000, -0.0010518300000000 ] - [ -0.0044089200000000, 0.0054325400000000, -0.0003821500000000 ] - [ 0.0031822900000000, 0.0026273200000000, -0.0004433700000000 ] - [ 0.0000233600000000, -0.0091332800000000, 0.0025687100000000 ] - [ -0.0007367400000000, -0.0019246300000000, 0.0010042900000000 ] - [ -0.0018287000000000, -0.0048061800000000, 0.0019655000000000 ] - [ 0.0022256200000000, -0.0029391800000000, 0.0010518300000000 ] - [ -0.0022559600000000, 0.0113418100000000, -0.0043177200000000 ] - [ -0.0004974400000000, 0.0019740200000000, 0.0010463700000000 ] - [ 0.0000233600000000, -0.0091332800000000, -0.0025687100000000 ] - [ -0.0007367400000000, -0.0019246300000000, -0.0010042900000000 ] - [ -0.0044089200000000, 0.0054325400000000, 0.0003821500000000 ] - [ 0.0031822900000000, 0.0026273200000000, 0.0004433700000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0095323200000000, -0.0127630700000000, -0.0116228000000000 ] - [ -0.0017812000000000, -0.0005504000000000, 0.0002047200000000 ] - [ 0.0095323200000000, -0.0127630700000000, 0.0116228000000000 ] - [ -0.0017812000000000, -0.0005504000000000, -0.0002047200000000 ] - [ -0.0246150700000000, 0.1494302600000000, 0.0000000000000000 ] - [ -0.0011656700000000, 0.0014401000000000, 0.0000000000000000 ] - [ 0.0016715200000000, -0.0054828300000000, 0.0000000000000000 ] - [ 0.0025368200000000, -0.0041366900000000, 0.0000000000000000 ] - [ 0.0082435900000000, 0.0191100400000000, 0.0000000000000000 ] - [ 0.0080526600000000, 0.0127568000000000, 0.0000000000000000 ] - [ -0.0018236600000000, -0.0106461600000000, 0.0000000000000000 ] - [ -0.0018934100000000, -0.0015034200000000, 0.0000000000000000 ] - [ -0.0021816900000000, -0.0000478800000000, -0.0002825600000000 ] - [ 0.0116494100000000, -0.0115228400000000, 0.0128492600000000 ] - [ -0.0021816900000000, -0.0000478800000000, 0.0002825600000000 ] - [ 0.0116494100000000, -0.0115228400000000, -0.0128492600000000 ] - [ -0.0006225500000000, -0.0056754000000000, 0.0000000000000000 ] - [ -0.0017151700000000, -0.0056766000000000, 0.0000000000000000 ] - [ 0.0055083300000000, 0.0276752900000000, 0.0000000000000000 ] - [ 0.0015378000000000, 0.0016688300000000, 0.0000000000000000 ] - [ 0.0011388200000000, -0.0136088800000000, 0.0000000000000000 ] - [ 0.0016519600000000, -0.0013677400000000, 0.0000000000000000 ] - [ -0.0010081200000000, 0.0069089500000000, 0.0000000000000000 ] - [ -0.0023773400000000, 0.0069090000000000, 0.0000000000000000 ] - [ 0.0019883200000000, -0.0011264900000000, -0.0002533900000000 ] - [ -0.0157457500000000, -0.0152860200000000, -0.0070966100000000 ] - [ 0.0019883200000000, -0.0011264900000000, 0.0002533900000000 ] - [ -0.0157457500000000, -0.0152860200000000, 0.0070966100000000 ] - [ -0.0162740200000000, -0.0164019000000000, 0.0155555600000000 ] - [ 0.0017404600000000, -0.0005720200000000, 0.0002168900000000 ] - [ -0.0162740200000000, -0.0164019000000000, -0.0155555600000000 ] - [ 0.0017404600000000, -0.0005720200000000, -0.0002168900000000 ] - [ 0.0185498900000000, -0.0248038100000000, 0.0000000000000000 ] - [ -0.0007391000000000, 0.0015280000000000, 0.0000000000000000 ] - [ -0.0006789500000000, 0.0016615300000000, 0.0000000000000000 ] - [ 0.0002916400000000, -0.0029270400000000, 0.0000000000000000 ] - [ -0.0011471100000000, 0.0058781000000000, 0.0000000000000000 ] - [ 0.0001797400000000, -0.0006321700000000, 0.0000000000000000 ] - [ -0.0027688800000000, -0.0030197400000000, 0.0000000000000000 ] - [ 0.0005537200000000, 0.0006193800000000, 0.0000000000000000 ] - [ 0.0012308400000000, -0.0084917900000000, 0.0000000000000000 ] - [ -0.0008075500000000, 0.0006960700000000, 0.0000000000000000 ] - [ 0.0020417300000000, 0.0035373300000000, 0.0000000000000000 ] - [ -0.0003253800000000, -0.0002000100000000, 0.0000000000000000 ] - [ -0.0021928600000000, 0.0034138800000000, -0.0006573800000000 ] - [ 0.0009056300000000, 0.0037365500000000, -0.0005825700000000 ] - [ -0.0020153200000000, -0.0234002300000000, 0.0109746600000000 ] - [ 0.0002138700000000, -0.0019516800000000, -0.0009415300000000 ] - [ 0.0001391700000000, 0.0094094600000000, -0.0004104700000000 ] - [ 0.0007085000000000, 0.0020002100000000, 0.0009821100000000 ] - [ -0.0043988200000000, -0.0021702000000000, 0.0026608100000000 ] - [ 0.0053479900000000, -0.0047284700000000, 0.0006953700000000 ] - [ -0.0020153200000000, -0.0234002300000000, -0.0109746600000000 ] - [ 0.0002138700000000, -0.0019516800000000, 0.0009415300000000 ] - [ -0.0021928600000000, 0.0034138800000000, 0.0006573800000000 ] - [ 0.0009056300000000, 0.0037365500000000, 0.0005825700000000 ] - [ -0.0043988200000000, -0.0021702000000000, -0.0026608100000000 ] - [ 0.0053479900000000, -0.0047284700000000, -0.0006953700000000 ] - [ 0.0001391700000000, 0.0094094600000000, 0.0004104700000000 ] - [ 0.0007085000000000, 0.0020002100000000, -0.0009821100000000 ] - [ 0.0004399800000000, 0.0050049900000000, 0.0000000000000000 ] - [ -0.0013197600000000, 0.0112990800000000, 0.0000000000000000 ] - [ 0.0007382900000000, -0.0051479400000000, 0.0000000000000000 ] - [ -0.0026766500000000, -0.0096485100000000, 0.0000000000000000 ] - [ -0.0014162200000000, -0.0033830100000000, 0.0000000000000000 ] - [ 0.0034343700000000, -0.0155072400000000, 0.0000000000000000 ] - [ 0.0004697800000000, 0.0020716500000000, 0.0000000000000000 ] - [ -0.0009547100000000, 0.0056242000000000, 0.0000000000000000 ] - [ -0.0004374500000000, 0.0013529300000000, 0.0000000000000000 ] - [ 0.0032653900000000, 0.0070437000000000, 0.0000000000000000 ] - [ -0.0004650600000000, -0.0007833700000000, 0.0000000000000000 ] - [ 0.0036841200000000, 0.0000539400000000, 0.0000000000000000 ] - [ 0.0002268400000000, -0.0086829400000000, -0.0061028600000000 ] - [ -0.0014568600000000, 0.0009305300000000, -0.0010226900000000 ] - [ 0.0037822300000000, 0.0018871600000000, -0.0001053100000000 ] - [ -0.0002710500000000, 0.0000272900000000, -0.0010153400000000 ] - [ 0.0063536400000000, -0.0025287900000000, 0.0024578100000000 ] - [ -0.0012197500000000, 0.0002748800000000, 0.0025066100000000 ] - [ -0.0019634100000000, 0.0062205800000000, -0.0005347500000000 ] - [ -0.0012192500000000, -0.0009815100000000, 0.0010648900000000 ] - [ 0.0037822300000000, 0.0018871600000000, 0.0001053100000000 ] - [ -0.0002710500000000, 0.0000272900000000, 0.0010153400000000 ] - [ 0.0002268400000000, -0.0086829400000000, 0.0061028600000000 ] - [ -0.0014568600000000, 0.0009305300000000, 0.0010226900000000 ] - [ -0.0019634100000000, 0.0062205800000000, 0.0005347500000000 ] - [ -0.0012192500000000, -0.0009815100000000, -0.0010648900000000 ] - [ 0.0063536400000000, -0.0025287900000000, -0.0024578100000000 ] - [ -0.0012197500000000, 0.0002748800000000, -0.0025066100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0087867000000000, 0.0070843400000000, 0.0012989200000000 ] - [ 0.0011063300000000, 0.0005929100000000, 0.0000594900000000 ] - [ 0.0087292000000000, -0.0070475200000000, 0.0013786500000000 ] - [ -0.0010951300000000, -0.0005917600000000, 0.0000623100000000 ] - [ -0.0018507000000000, -0.0002566800000000, -0.1282347200000000 ] - [ -0.0017206300000000, 0.0000693300000000, -0.0001639500000000 ] - [ 0.0017224900000000, -0.0000704000000000, 0.0004604000000000 ] - [ 0.0017281100000000, -0.0000684000000000, 0.0007127400000000 ] - [ 0.0018095600000000, 0.0000757500000000, -0.0069139300000000 ] - [ 0.0016899700000000, 0.0000518400000000, -0.0044347600000000 ] - [ -0.0017288300000000, -0.0000729700000000, 0.0055504700000000 ] - [ -0.0017220400000000, -0.0000697700000000, 0.0001803100000000 ] - [ -0.0010877500000000, -0.0006395800000000, -0.0001030700000000 ] - [ 0.0106896800000000, -0.0085739800000000, 0.0018046000000000 ] - [ 0.0010911300000000, 0.0006338700000000, -0.0000931700000000 ] - [ -0.0106245700000000, 0.0085168700000000, 0.0018848700000000 ] - [ -0.0017222300000000, 0.0000744000000000, -0.0005740800000000 ] - [ -0.0017221800000000, 0.0000753300000000, -0.0005738000000000 ] - [ 0.0017531500000000, -0.0000285100000000, 0.0463002500000000 ] - [ 0.0017281600000000, -0.0000697000000000, 0.0001649400000000 ] - [ 0.0017172100000000, 0.0000734600000000, -0.0055852200000000 ] - [ 0.0017295100000000, 0.0000709800000000, -0.0001787800000000 ] - [ -0.0017449900000000, -0.0000691400000000, 0.0037098800000000 ] - [ -0.0017049900000000, -0.0000663000000000, 0.0037095100000000 ] - [ -0.0003596100000000, -0.0000082900000000, 0.0000226100000000 ] - [ 0.0154515000000000, 0.0152080900000000, 0.0042648300000000 ] - [ 0.0003712700000000, 0.0000032400000000, 0.0000253500000000 ] - [ -0.0153793700000000, -0.0151176600000000, 0.0042347600000000 ] - [ -0.0177365500000000, -0.0190316400000000, -0.0008145600000000 ] - [ 0.0003703700000000, 0.0000013200000000, -0.0000200800000000 ] - [ 0.0175885300000000, 0.0189096200000000, -0.0006522800000000 ] - [ -0.0003621700000000, 0.0000004800000000, -0.0000181900000000 ] - [ 0.0001263000000000, 0.0038519400000000, 0.0110050700000000 ] - [ -0.0000013200000000, 0.0039322700000000, 0.0010176200000000 ] - [ 0.0000050800000000, -0.0039233500000000, -0.0013191200000000 ] - [ -0.0000030000000000, -0.0039276900000000, -0.0002689900000000 ] - [ 0.0000026200000000, -0.0013627600000000, 0.0017301200000000 ] - [ -0.0000028400000000, -0.0013718100000000, 0.0003067700000000 ] - [ 0.0000255800000000, 0.0013487700000000, -0.0066596300000000 ] - [ -0.0000056900000000, 0.0013702900000000, -0.0007713700000000 ] - [ -0.0000728700000000, 0.0006049200000000, 0.0162490600000000 ] - [ -0.0000003900000000, 0.0006792300000000, 0.0002170500000000 ] - [ 0.0000028300000000, -0.0006803300000000, -0.0064549500000000 ] - [ -0.0000015400000000, -0.0006812400000000, -0.0002470900000000 ] - [ -0.0004773700000000, 0.0010988800000000, -0.0011256800000000 ] - [ -0.0011769700000000, 0.0009968900000000, -0.0009291300000000 ] - [ 0.0002580500000000, -0.0106265400000000, 0.0182554500000000 ] - [ 0.0009168400000000, -0.0015003400000000, -0.0010404100000000 ] - [ 0.0005772500000000, 0.0079407000000000, -0.0002891700000000 ] - [ 0.0010017200000000, 0.0015114500000000, 0.0010299800000000 ] - [ -0.0007390000000000, -0.0014494700000000, 0.0012249700000000 ] - [ -0.0061757600000000, -0.0013623200000000, 0.0002216500000000 ] - [ 0.0020012800000000, 0.0086743100000000, 0.0213591900000000 ] - [ 0.0010360300000000, -0.0014016000000000, 0.0010301300000000 ] - [ -0.0014835000000000, 0.0018008800000000, 0.0009425400000000 ] - [ -0.0007888000000000, 0.0018992000000000, 0.0011420000000000 ] - [ -0.0012328600000000, -0.0014437700000000, -0.0008666600000000 ] - [ 0.0041985800000000, -0.0015340500000000, -0.0018573300000000 ] - [ 0.0013809300000000, -0.0050355300000000, -0.0023694000000000 ] - [ 0.0009534700000000, 0.0013904400000000, -0.0010394700000000 ] - [ -0.0000029500000000, 0.0039264700000000, 0.0002399100000000 ] - [ 0.0000016600000000, 0.0039193600000000, 0.0016243500000000 ] - [ 0.0000030200000000, -0.0039249500000000, -0.0009398300000000 ] - [ -0.0000266500000000, -0.0039123300000000, -0.0068789100000000 ] - [ -0.0000103900000000, -0.0013764000000000, 0.0008148200000000 ] - [ -0.0001245600000000, -0.0013109400000000, 0.0109440600000000 ] - [ -0.0000022600000000, 0.0013718800000000, -0.0002807500000000 ] - [ -0.0000006500000000, 0.0013715500000000, -0.0013944700000000 ] - [ -0.0000018600000000, 0.0006807200000000, 0.0002563000000000 ] - [ -0.0000076400000000, 0.0006665700000000, 0.0068172500000000 ] - [ -0.0000010900000000, -0.0006808600000000, -0.0001937700000000 ] - [ -0.0000035900000000, -0.0006962200000000, -0.0118794400000000 ] - [ 0.0021750700000000, 0.0017826100000000, 0.0091735300000000 ] - [ -0.0010385900000000, 0.0014093200000000, -0.0010404200000000 ] - [ 0.0009270900000000, -0.0017708500000000, -0.0009483900000000 ] - [ 0.0014550800000000, -0.0017817800000000, -0.0009620500000000 ] - [ -0.0039943400000000, 0.0010247700000000, 0.0015145500000000 ] - [ 0.0012631800000000, 0.0013826500000000, 0.0009926500000000 ] - [ -0.0009062300000000, 0.0043487900000000, 0.0022297900000000 ] - [ -0.0009524300000000, -0.0013923200000000, 0.0010416000000000 ] - [ 0.0010229200000000, -0.0011428100000000, 0.0011437800000000 ] - [ 0.0004993500000000, -0.0011202300000000, 0.0011087900000000 ] - [ -0.0042336400000000, 0.0005906600000000, 0.0101074600000000 ] - [ -0.0009237200000000, 0.0014914800000000, 0.0010280500000000 ] - [ -0.0010403700000000, -0.0072147500000000, 0.0001372700000000 ] - [ -0.0010107600000000, -0.0015079500000000, -0.0010292800000000 ] - [ 0.0059885900000000, 0.0018876200000000, -0.0005208500000000 ] - [ 0.0006933700000000, 0.0015190000000000, -0.0010634700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0336837100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0333493700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025607700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0025859700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0051306300000000, -0.0019291100000000, -0.0003674100000000 ] - [ -0.0024731800000000, 0.0158490400000000, 0.0154073800000000 ] - [ 0.0009575300000000, 0.0157477300000000, 0.0154221000000000 ] - [ 0.0085841600000000, -0.0020546100000000, -0.0003655800000000 ] - [ 0.0009575300000000, -0.0157477300000000, -0.0154221000000000 ] - [ 0.0085841600000000, 0.0020546100000000, 0.0003655800000000 ] - [ 0.0051306300000000, 0.0019291100000000, 0.0003674100000000 ] - [ -0.0024731800000000, -0.0158490400000000, -0.0154073800000000 ] - [ -0.0104173500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0056832700000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0079819000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0052815600000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0060988400000000, 0.0163359300000000, -0.0176872000000000 ] - [ 0.0052111600000000, -0.0016662900000000, 0.0003665900000000 ] - [ 0.0086640200000000, -0.0018197100000000, 0.0003678800000000 ] - [ -0.0025897800000000, 0.0161297600000000, -0.0176360600000000 ] - [ 0.0086640200000000, 0.0018197100000000, -0.0003678800000000 ] - [ -0.0025897800000000, -0.0161297600000000, 0.0176360600000000 ] - [ -0.0060988400000000, -0.0163359300000000, 0.0176872000000000 ] - [ 0.0052111600000000, 0.0016662900000000, -0.0003665900000000 ] - [ -0.4167950500000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0106622800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0190764700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0090119000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0052509100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0052757000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035572900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0035791200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0061039700000000, 0.0069179000000000, 0.0042772500000000 ] - [ -0.0061011800000000, 0.0009668200000000, -0.0042571200000000 ] - [ -0.0061039700000000, -0.0069179000000000, -0.0042772500000000 ] - [ -0.0061011800000000, -0.0009668200000000, 0.0042571200000000 ] - [ -0.0054632100000000, -0.0043313400000000, 0.0041191500000000 ] - [ -0.0054551000000000, 0.0015610000000000, -0.0040937700000000 ] - [ -0.0054632100000000, 0.0043313400000000, -0.0041191500000000 ] - [ -0.0054551000000000, -0.0015610000000000, 0.0040937700000000 ] - [ -0.0021735200000000, 0.0014445100000000, 0.0005896500000000 ] - [ -0.0021824400000000, -0.0000778900000000, -0.0005937500000000 ] - [ -0.0021735200000000, -0.0014445100000000, -0.0005896500000000 ] - [ -0.0021824400000000, 0.0000778900000000, 0.0005937500000000 ] - [ 0.0838849000000000, 0.0518430400000000, 0.0085948500000000 ] - [ -0.0063136000000000, 0.0014504700000000, -0.0010672600000000 ] - [ -0.0031246700000000, -0.0021563600000000, -0.0007639900000000 ] - [ 0.0070733300000000, 0.0006232200000000, -0.0051339200000000 ] - [ -0.0031246700000000, 0.0021563600000000, 0.0007639900000000 ] - [ 0.0070733300000000, -0.0006232200000000, 0.0051339200000000 ] - [ 0.0838849000000000, -0.0518430400000000, -0.0085948500000000 ] - [ -0.0063136000000000, -0.0014504700000000, 0.0010672600000000 ] - [ -0.0043620900000000, -0.0014442300000000, 0.0010037700000000 ] - [ 0.0823414700000000, 0.0452582400000000, 0.0100696700000000 ] - [ 0.0051806700000000, 0.0035559500000000, -0.0030883900000000 ] - [ -0.0050822900000000, 0.0007435100000000, 0.0013059500000000 ] - [ 0.0051806700000000, -0.0035559500000000, 0.0030883900000000 ] - [ -0.0050822900000000, -0.0007435100000000, -0.0013059500000000 ] - [ -0.0043620900000000, 0.0014442300000000, -0.0010037700000000 ] - [ 0.0823414700000000, -0.0452582400000000, -0.0100696700000000 ] - [ 0.0091125500000000, 0.0039319900000000, -0.0000019000000000 ] - [ -0.0046677400000000, 0.0039242200000000, 0.0000001200000000 ] - [ 0.0091125500000000, -0.0039319900000000, 0.0000019000000000 ] - [ -0.0046677400000000, -0.0039242200000000, -0.0000001200000000 ] - [ 0.0100961500000000, -0.0013704000000000, -0.0000004000000000 ] - [ -0.0050014900000000, -0.0013695800000000, 0.0000000900000000 ] - [ 0.0100961500000000, 0.0013704000000000, 0.0000004000000000 ] - [ -0.0050014900000000, 0.0013695800000000, -0.0000000900000000 ] - [ 0.0216625300000000, 0.0005900500000000, 0.0002696400000000 ] - [ -0.0032625100000000, 0.0006809300000000, 0.0000014500000000 ] - [ 0.0216625300000000, -0.0005900500000000, -0.0002696400000000 ] - [ -0.0032625100000000, -0.0006809300000000, -0.0000014500000000 ] - [ -0.0038870100000000, 0.0013456300000000, -0.0011689800000000 ] - [ -0.0015462000000000, -0.0032823100000000, -0.0003538900000000 ] - [ 0.0016855500000000, -0.0044222200000000, -0.0018014500000000 ] - [ -0.0015245200000000, -0.0014562000000000, -0.0008564600000000 ] - [ 0.0016855500000000, 0.0044222200000000, 0.0018014500000000 ] - [ -0.0015245200000000, 0.0014562000000000, 0.0008564600000000 ] - [ -0.0038870100000000, -0.0013456300000000, 0.0011689800000000 ] - [ -0.0015462000000000, 0.0032823100000000, 0.0003538900000000 ] - [ 0.0004175800000000, -0.0061777900000000, 0.0017166700000000 ] - [ -0.0019372500000000, -0.0015616900000000, 0.0009002400000000 ] - [ -0.0034762700000000, 0.0014500900000000, 0.0012125800000000 ] - [ -0.0002809200000000, -0.0015247500000000, 0.0002615200000000 ] - [ -0.0034762700000000, -0.0014500900000000, -0.0012125800000000 ] - [ -0.0002809200000000, 0.0015247500000000, -0.0002615200000000 ] - [ 0.0004175800000000, 0.0061777900000000, -0.0017166700000000 ] - [ -0.0019372500000000, 0.0015616900000000, -0.0009002400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000103500000000, -0.0216534500000000, -0.0021736300000000 ] - [ 0.0000103500000000, -0.0216534500000000, -0.0021736300000000 ] - [ -0.0000064000000000, -0.0079274300000000, 0.0006551600000000 ] - [ 0.0000064000000000, -0.0079274300000000, 0.0006551600000000 ] - [ -0.0041666100000000, 0.0011997300000000, -0.0000064700000000 ] - [ 0.0089189300000000, 0.0153795300000000, 0.0151433900000000 ] - [ 0.0124661300000000, 0.0152432300000000, 0.0151835100000000 ] - [ -0.0007330500000000, 0.0010504400000000, -0.0000078500000000 ] - [ -0.0089189300000000, 0.0153795300000000, 0.0151433900000000 ] - [ 0.0041666100000000, 0.0011997300000000, -0.0000064700000000 ] - [ 0.0007330500000000, 0.0010504400000000, -0.0000078500000000 ] - [ -0.0124661300000000, 0.0152432300000000, 0.0151835100000000 ] - [ 0.0000000000000000, 0.0145478700000000, -0.0003646000000000 ] - [ 0.0000000000000000, 0.0019574800000000, 0.0000211600000000 ] - [ 0.0000000000000000, 0.0105362200000000, 0.0003608800000000 ] - [ 0.0000000000000000, 0.0018172100000000, 0.0000063800000000 ] - [ 0.0103414800000000, 0.0164850300000000, -0.0190350900000000 ] - [ -0.0037054900000000, 0.0006412000000000, 0.0000021000000000 ] - [ -0.0002731700000000, 0.0005108700000000, 0.0000001800000000 ] - [ 0.0136293600000000, 0.0163233700000000, -0.0189073100000000 ] - [ 0.0037054900000000, 0.0006412000000000, 0.0000021000000000 ] - [ -0.0103414800000000, 0.0164850300000000, -0.0190350900000000 ] - [ -0.0136293600000000, 0.0163233700000000, -0.0189073100000000 ] - [ 0.0002731700000000, 0.0005108700000000, 0.0000001800000000 ] - [ 0.0000000000000000, -0.3918028700000000, 0.0439816700000000 ] - [ 0.0000000000000000, -0.0018043500000000, 0.0002163000000000 ] - [ 0.0000000000000000, -0.0277671700000000, -0.0234421800000000 ] - [ 0.0000000000000000, -0.0027927800000000, -0.0000229200000000 ] - [ 0.0000128700000000, 0.0083821600000000, -0.0003542200000000 ] - [ -0.0000128700000000, 0.0083821600000000, -0.0003542200000000 ] - [ 0.0000111100000000, 0.0067530900000000, 0.0009934700000000 ] - [ -0.0000111100000000, 0.0067530900000000, 0.0009934700000000 ] - [ 0.0071302000000000, 0.0063164200000000, -0.0034649600000000 ] - [ -0.0071302000000000, 0.0063164200000000, -0.0034649600000000 ] - [ -0.0071323900000000, -0.0015528400000000, -0.0034557100000000 ] - [ 0.0071323900000000, -0.0015528400000000, -0.0034557100000000 ] - [ -0.0055323300000000, 0.0016842600000000, 0.0025128300000000 ] - [ 0.0055323300000000, 0.0016842600000000, 0.0025128300000000 ] - [ 0.0055262900000000, 0.0044304400000000, 0.0025209700000000 ] - [ -0.0055262900000000, 0.0044304400000000, 0.0025209700000000 ] - [ 0.0013674800000000, -0.0026649800000000, 0.0000810400000000 ] - [ -0.0013674800000000, -0.0026649800000000, 0.0000810400000000 ] - [ -0.0013743500000000, -0.0040386500000000, 0.0000819600000000 ] - [ 0.0013743500000000, -0.0040386500000000, 0.0000819600000000 ] - [ 0.0488190000000000, 0.0728683300000000, 0.0098546100000000 ] - [ -0.0009329200000000, 0.0025693600000000, -0.0007988600000000 ] - [ 0.0017513800000000, -0.0005166800000000, -0.0012412500000000 ] - [ -0.0001573200000000, 0.0028762400000000, 0.0010882700000000 ] - [ 0.0002201900000000, 0.0023718900000000, 0.0008285000000000 ] - [ 0.0020899700000000, 0.0058039500000000, 0.0031293000000000 ] - [ -0.0475648000000000, 0.0677410000000000, 0.0114693700000000 ] - [ -0.0010424900000000, -0.0003223500000000, 0.0012698200000000 ] - [ 0.0010424900000000, -0.0003223500000000, 0.0012698200000000 ] - [ 0.0475648000000000, 0.0677410000000000, 0.0114693700000000 ] - [ -0.0020899700000000, 0.0058039500000000, 0.0031293000000000 ] - [ -0.0002201900000000, 0.0023718900000000, 0.0008285000000000 ] - [ 0.0001573200000000, 0.0028762400000000, 0.0010882700000000 ] - [ -0.0017513800000000, -0.0005166800000000, -0.0012412500000000 ] - [ 0.0009329200000000, 0.0025693600000000, -0.0007988600000000 ] - [ -0.0488190000000000, 0.0728683300000000, 0.0098546100000000 ] - [ 0.0000000000000000, -0.0048894800000000, 0.0029840100000000 ] - [ 0.0000000000000000, 0.0029659300000000, 0.0000417800000000 ] - [ 0.0000000000000000, -0.0127582500000000, 0.0029469500000000 ] - [ 0.0000000000000000, -0.0049141300000000, 0.0000422700000000 ] - [ 0.0000000000000000, -0.0106020400000000, -0.0028635300000000 ] - [ 0.0000000000000000, -0.0023356100000000, -0.0000202100000000 ] - [ 0.0000000000000000, -0.0078631300000000, -0.0028923900000000 ] - [ 0.0000000000000000, 0.0004256500000000, -0.0000194600000000 ] - [ 0.0000000000000000, 0.0378267000000000, -0.0259170800000000 ] - [ 0.0000000000000000, 0.0015875100000000, -0.0000885400000000 ] - [ 0.0000000000000000, 0.0364711700000000, -0.0253337100000000 ] - [ 0.0000000000000000, 0.0002120200000000, -0.0000876700000000 ] - [ -0.0000106300000000, 0.0005416000000000, -0.0008921800000000 ] - [ -0.0041289700000000, -0.0063945700000000, -0.0014904400000000 ] - [ -0.0013580100000000, -0.0069916200000000, -0.0006442700000000 ] - [ 0.0016022700000000, -0.0023377600000000, -0.0011790600000000 ] - [ 0.0033148100000000, -0.0041069800000000, 0.0014159900000000 ] - [ 0.0003734000000000, 0.0005455400000000, 0.0008913200000000 ] - [ -0.0019661700000000, -0.0023410600000000, 0.0011781400000000 ] - [ 0.0021851300000000, -0.0092782400000000, 0.0005768200000000 ] - [ -0.0021851300000000, -0.0092782400000000, 0.0005768200000000 ] - [ 0.0019661700000000, -0.0023410600000000, 0.0011781400000000 ] - [ -0.0003734000000000, 0.0005455400000000, 0.0008913200000000 ] - [ -0.0033148100000000, -0.0041069800000000, 0.0014159900000000 ] - [ -0.0016022700000000, -0.0023377600000000, -0.0011790600000000 ] - [ 0.0013580100000000, -0.0069916200000000, -0.0006442700000000 ] - [ 0.0041289700000000, -0.0063945700000000, -0.0014904400000000 ] - [ 0.0000106300000000, 0.0005416000000000, -0.0008921800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000436200000000, -0.0031842800000000, -0.0040068300000000 ] - [ 0.0000436200000000, -0.0031842800000000, -0.0040068300000000 ] - [ 0.0000247400000000, 0.0001465200000000, 0.0026726300000000 ] - [ -0.0000247400000000, 0.0001465200000000, 0.0026726300000000 ] - [ -0.0021114100000000, 0.0003241900000000, 0.0000255700000000 ] - [ 0.0035724500000000, 0.0072087100000000, 0.0042911700000000 ] - [ 0.0070458000000000, 0.0070900400000000, 0.0042112900000000 ] - [ 0.0013406400000000, 0.0001812300000000, 0.0000223700000000 ] - [ -0.0035724500000000, 0.0072087100000000, 0.0042911700000000 ] - [ 0.0021114100000000, 0.0003241900000000, 0.0000255700000000 ] - [ -0.0013406400000000, 0.0001812300000000, 0.0000223700000000 ] - [ -0.0070458000000000, 0.0070900400000000, 0.0042112900000000 ] - [ 0.0000000000000000, -0.0008301200000000, -0.0043598900000000 ] - [ 0.0000000000000000, -0.0000936100000000, -0.0002110100000000 ] - [ 0.0000000000000000, -0.0017244000000000, 0.0043857300000000 ] - [ 0.0000000000000000, -0.0001478000000000, 0.0002200900000000 ] - [ -0.0181869500000000, -0.0153688800000000, -0.0007050500000000 ] - [ -0.0013042700000000, -0.0001467800000000, -0.0000171300000000 ] - [ 0.0021483500000000, -0.0002878100000000, -0.0000204300000000 ] - [ -0.0147998800000000, -0.0156082800000000, -0.0007592500000000 ] - [ 0.0013042700000000, -0.0001467800000000, -0.0000171300000000 ] - [ 0.0181869500000000, -0.0153688800000000, -0.0007050500000000 ] - [ 0.0147998800000000, -0.0156082800000000, -0.0007592500000000 ] - [ -0.0021483500000000, -0.0002878100000000, -0.0000204300000000 ] - [ 0.0000000000000000, 0.0440583100000000, -0.3261711900000000 ] - [ 0.0000000000000000, 0.0002166300000000, -0.0001072700000000 ] - [ 0.0000000000000000, 0.0234406100000000, 0.1034889000000000 ] - [ 0.0000000000000000, 0.0000232400000000, 0.0001459000000000 ] - [ -0.0000012200000000, -0.0003540600000000, -0.0002379200000000 ] - [ 0.0000012200000000, -0.0003540600000000, -0.0002379200000000 ] - [ 0.0000063400000000, -0.0009934200000000, 0.0004922300000000 ] - [ -0.0000063400000000, -0.0009934200000000, 0.0004922300000000 ] - [ 0.0006451900000000, 0.0036483900000000, -0.0005527100000000 ] - [ -0.0006451900000000, 0.0036483900000000, -0.0005527100000000 ] - [ -0.0006379900000000, -0.0042064200000000, -0.0005277200000000 ] - [ 0.0006379900000000, -0.0042064200000000, -0.0005277200000000 ] - [ 0.0014661100000000, -0.0016472500000000, 0.0007586600000000 ] - [ -0.0014661100000000, -0.0016472500000000, 0.0007586600000000 ] - [ -0.0014768800000000, 0.0010935000000000, 0.0007829400000000 ] - [ 0.0014768800000000, 0.0010935000000000, 0.0007829400000000 ] - [ 0.0000504700000000, 0.0005898400000000, 0.0000059500000000 ] - [ -0.0000504700000000, 0.0005898400000000, 0.0000059500000000 ] - [ -0.0000509700000000, -0.0007713200000000, 0.0000108300000000 ] - [ 0.0000509700000000, -0.0007713200000000, 0.0000108300000000 ] - [ 0.0062988200000000, 0.0099548100000000, 0.0242568400000000 ] - [ -0.0010876900000000, 0.0014976500000000, -0.0008268200000000 ] - [ 0.0010143300000000, -0.0014589600000000, -0.0012210200000000 ] - [ 0.0026626000000000, -0.0029188100000000, -0.0170994000000000 ] - [ 0.0009424500000000, 0.0014417600000000, 0.0008504100000000 ] - [ -0.0007146500000000, -0.0000451400000000, -0.0150929400000000 ] - [ -0.0086693600000000, 0.0074247200000000, 0.0265494500000000 ] - [ -0.0008747400000000, -0.0014075200000000, 0.0012433000000000 ] - [ 0.0008747400000000, -0.0014075200000000, 0.0012433000000000 ] - [ 0.0086693600000000, 0.0074247200000000, 0.0265494500000000 ] - [ 0.0007146500000000, -0.0000451400000000, -0.0150929400000000 ] - [ -0.0009424500000000, 0.0014417600000000, 0.0008504100000000 ] - [ -0.0026626000000000, -0.0029188100000000, -0.0170994000000000 ] - [ -0.0010143300000000, -0.0014589600000000, -0.0012210200000000 ] - [ 0.0010876900000000, 0.0014976500000000, -0.0008268200000000 ] - [ -0.0062988200000000, 0.0099548100000000, 0.0242568400000000 ] - [ 0.0000000000000000, 0.0095331200000000, 0.0003922600000000 ] - [ 0.0000000000000000, 0.0041634000000000, 0.0000158900000000 ] - [ 0.0000000000000000, 0.0016968800000000, 0.0004024500000000 ] - [ 0.0000000000000000, -0.0036894200000000, 0.0000169800000000 ] - [ 0.0000000000000000, -0.0026929600000000, -0.0006705100000000 ] - [ 0.0000000000000000, -0.0014435100000000, -0.0000061500000000 ] - [ 0.0000000000000000, 0.0000539900000000, -0.0006550300000000 ] - [ 0.0000000000000000, 0.0013004700000000, -0.0000049500000000 ] - [ 0.0000000000000000, -0.0271167500000000, 0.0824843100000000 ] - [ 0.0000000000000000, 0.0006023500000000, -0.0000170500000000 ] - [ 0.0000000000000000, -0.0313732500000000, 0.0890974600000000 ] - [ 0.0000000000000000, -0.0007596900000000, -0.0000148000000000 ] - [ -0.0009826300000000, 0.0015020900000000, -0.0008964500000000 ] - [ -0.0011684900000000, 0.0009162700000000, 0.0007517000000000 ] - [ 0.0010853700000000, -0.0009380600000000, -0.0024675100000000 ] - [ 0.0008511500000000, -0.0013920900000000, -0.0011795400000000 ] - [ 0.0008677400000000, 0.0019692200000000, -0.0004064400000000 ] - [ 0.0011089900000000, 0.0015093700000000, 0.0008901000000000 ] - [ -0.0009748100000000, -0.0013996600000000, 0.0011735500000000 ] - [ -0.0007912800000000, -0.0019783100000000, 0.0028120900000000 ] - [ 0.0007912800000000, -0.0019783100000000, 0.0028120900000000 ] - [ 0.0009748100000000, -0.0013996600000000, 0.0011735500000000 ] - [ -0.0011089900000000, 0.0015093700000000, 0.0008901000000000 ] - [ -0.0008677400000000, 0.0019692200000000, -0.0004064400000000 ] - [ -0.0008511500000000, -0.0013920900000000, -0.0011795400000000 ] - [ -0.0010853700000000, -0.0009380600000000, -0.0024675100000000 ] - [ 0.0011684900000000, 0.0009162700000000, 0.0007517000000000 ] - [ 0.0009826300000000, 0.0015020900000000, -0.0008964500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0153495900000000, 0.0000556700000000, 0.0000894200000000 ] - [ -0.0040458100000000, -0.0000043200000000, -0.0000013800000000 ] - [ 0.0153495900000000, 0.0000556700000000, -0.0000894200000000 ] - [ -0.0040458100000000, -0.0000043200000000, 0.0000013800000000 ] - [ 0.0326523600000000, -0.0198952000000000, 0.0000000000000000 ] - [ -0.0079815900000000, 0.0008068400000000, 0.0000000000000000 ] - [ 0.0042293100000000, 0.0006319100000000, 0.0000000000000000 ] - [ -0.0005599600000000, -0.0003600500000000, 0.0000000000000000 ] - [ 0.0344919200000000, 0.0182852100000000, 0.0000000000000000 ] - [ -0.0045685900000000, -0.0006810600000000, 0.0000000000000000 ] - [ 0.0008337800000000, -0.0007337700000000, 0.0000000000000000 ] - [ -0.0039979700000000, 0.0002259200000000, 0.0000000000000000 ] - [ -0.0008115000000000, -0.0029113900000000, 0.0023235400000000 ] - [ -0.0008078100000000, 0.0029377700000000, -0.0023442100000000 ] - [ -0.0008115000000000, -0.0029113900000000, -0.0023235400000000 ] - [ -0.0008078100000000, 0.0029377700000000, 0.0023442100000000 ] - [ 0.0005879600000000, 0.0013976000000000, 0.0000000000000000 ] - [ -0.0042737700000000, -0.0003670800000000, 0.0000000000000000 ] - [ 0.0052969700000000, 0.0025994300000000, 0.0000000000000000 ] - [ -0.0019218100000000, -0.0008081400000000, 0.0000000000000000 ] - [ 0.0040743800000000, -0.0012190300000000, 0.0000000000000000 ] - [ -0.0008491900000000, 0.0005105200000000, 0.0000000000000000 ] - [ 0.0018212400000000, -0.0027629300000000, 0.0000000000000000 ] - [ -0.0053523500000000, 0.0006680400000000, 0.0000000000000000 ] - [ -0.0061123700000000, 0.0071137300000000, 0.0006435200000000 ] - [ -0.0060918900000000, -0.0071499800000000, -0.0006388700000000 ] - [ -0.0061123700000000, 0.0071137300000000, -0.0006435200000000 ] - [ -0.0060918900000000, -0.0071499800000000, 0.0006388700000000 ] - [ 0.0091128500000000, 0.0000172500000000, 0.0000008300000000 ] - [ -0.0046683100000000, 0.0000046400000000, -0.0000011200000000 ] - [ 0.0091128500000000, 0.0000172500000000, -0.0000008300000000 ] - [ -0.0046683100000000, 0.0000046400000000, 0.0000011200000000 ] - [ -0.1460121200000000, 0.0055851400000000, 0.0000000000000000 ] - [ 0.0042818900000000, 0.0039439400000000, 0.0000000000000000 ] - [ -0.0020585700000000, -0.0039875600000000, 0.0000000000000000 ] - [ 0.0020156200000000, -0.0039385000000000, 0.0000000000000000 ] - [ -0.0067446100000000, -0.0014525900000000, 0.0000000000000000 ] - [ 0.0021871300000000, -0.0013792200000000, 0.0000000000000000 ] - [ -0.0063848900000000, 0.0014043900000000, 0.0000000000000000 ] - [ 0.0030228900000000, 0.0013817400000000, 0.0000000000000000 ] - [ -0.0072802200000000, 0.0006928700000000, 0.0000000000000000 ] - [ 0.0020296000000000, 0.0006833200000000, 0.0000000000000000 ] - [ -0.0024655400000000, -0.0006971000000000, 0.0000000000000000 ] - [ 0.0014162000000000, -0.0006877500000000, 0.0000000000000000 ] - [ -0.0023542600000000, -0.0011756800000000, -0.0014707900000000 ] - [ 0.0005717200000000, 0.0023454100000000, -0.0008778900000000 ] - [ 0.0137528000000000, 0.0032384200000000, -0.0147935000000000 ] - [ 0.0046824000000000, -0.0012505200000000, -0.0010858900000000 ] - [ -0.0004170500000000, 0.0040643300000000, 0.0006022200000000 ] - [ 0.0025517700000000, 0.0005412800000000, 0.0011927300000000 ] - [ 0.0116872800000000, -0.0060679700000000, -0.0125512000000000 ] - [ 0.0027139200000000, -0.0016298300000000, 0.0009850200000000 ] - [ 0.0137528000000000, 0.0032384200000000, 0.0147935000000000 ] - [ 0.0046824000000000, -0.0012505200000000, 0.0010858900000000 ] - [ -0.0023542600000000, -0.0011756800000000, 0.0014707900000000 ] - [ 0.0005717200000000, 0.0023454100000000, 0.0008778900000000 ] - [ 0.0116872800000000, -0.0060679700000000, 0.0125512000000000 ] - [ 0.0027139200000000, -0.0016298300000000, -0.0009850200000000 ] - [ -0.0004170500000000, 0.0040643300000000, -0.0006022200000000 ] - [ 0.0025517700000000, 0.0005412800000000, -0.0011927300000000 ] - [ 0.0000518600000000, 0.0054001800000000, 0.0000000000000000 ] - [ 0.0000381500000000, 0.0024595900000000, 0.0000000000000000 ] - [ 0.0010961500000000, -0.0033797100000000, 0.0000000000000000 ] - [ 0.0010917400000000, -0.0044976700000000, 0.0000000000000000 ] - [ 0.0139038200000000, 0.0054293900000000, 0.0000000000000000 ] - [ 0.0140303000000000, -0.0082267100000000, 0.0000000000000000 ] - [ 0.0002537000000000, 0.0023766100000000, 0.0000000000000000 ] - [ 0.0002401900000000, 0.0003713200000000, 0.0000000000000000 ] - [ 0.0011677300000000, -0.0014751300000000, 0.0000000000000000 ] - [ 0.0011572000000000, 0.0028561500000000, 0.0000000000000000 ] - [ 0.0021698100000000, -0.0022893200000000, 0.0000000000000000 ] - [ 0.0021712900000000, 0.0009320400000000, 0.0000000000000000 ] - [ -0.0046861800000000, -0.0027683700000000, 0.0019405400000000 ] - [ 0.0013202700000000, 0.0022443800000000, -0.0013851300000000 ] - [ -0.0006641600000000, -0.0012294700000000, -0.0011454400000000 ] - [ 0.0024982000000000, -0.0013051900000000, -0.0011530700000000 ] - [ -0.0026927400000000, 0.0056460000000000, 0.0039817900000000 ] - [ 0.0032948400000000, 0.0006392500000000, 0.0006809700000000 ] - [ -0.0026417500000000, -0.0016732100000000, 0.0009231500000000 ] - [ 0.0005271700000000, -0.0015840300000000, 0.0009175200000000 ] - [ -0.0006641600000000, -0.0012294700000000, 0.0011454400000000 ] - [ 0.0024982000000000, -0.0013051900000000, 0.0011530700000000 ] - [ -0.0046861800000000, -0.0027683700000000, -0.0019405400000000 ] - [ 0.0013202700000000, 0.0022443800000000, 0.0013851300000000 ] - [ -0.0026417500000000, -0.0016732100000000, -0.0009231500000000 ] - [ 0.0005271700000000, -0.0015840300000000, -0.0009175200000000 ] - [ -0.0026927400000000, 0.0056460000000000, -0.0039817900000000 ] - [ 0.0032948400000000, 0.0006392500000000, -0.0006809700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0109816400000000, -0.0081071300000000 ] - [ 0.0000000000000000, 0.0007221300000000, 0.0002145100000000 ] - [ 0.0000000000000000, 0.0109816400000000, 0.0081071300000000 ] - [ 0.0000000000000000, 0.0007221300000000, -0.0002145100000000 ] - [ -0.0176161200000000, 0.0287868200000000, 0.0000000000000000 ] - [ -0.0040063700000000, 0.0024646100000000, 0.0000000000000000 ] - [ 0.0052505400000000, -0.0056558500000000, 0.0000000000000000 ] - [ 0.0013007600000000, -0.0010648000000000, 0.0000000000000000 ] - [ 0.0176161200000000, 0.0287868200000000, 0.0000000000000000 ] - [ 0.0040063700000000, 0.0024646100000000, 0.0000000000000000 ] - [ -0.0052505400000000, -0.0056558500000000, 0.0000000000000000 ] - [ -0.0013007600000000, -0.0010648000000000, 0.0000000000000000 ] - [ -0.0009221200000000, -0.0030924300000000, 0.0020509300000000 ] - [ 0.0009221200000000, -0.0030924300000000, 0.0020509300000000 ] - [ -0.0009221200000000, -0.0030924300000000, -0.0020509300000000 ] - [ 0.0009221200000000, -0.0030924300000000, -0.0020509300000000 ] - [ 0.0057843900000000, -0.0073155500000000, 0.0000000000000000 ] - [ -0.0023358500000000, -0.0010078500000000, 0.0000000000000000 ] - [ 0.0012441000000000, 0.0056313500000000, 0.0000000000000000 ] - [ 0.0017828300000000, 0.0011475100000000, 0.0000000000000000 ] - [ -0.0057843900000000, -0.0073155500000000, 0.0000000000000000 ] - [ 0.0023358500000000, -0.0010078500000000, 0.0000000000000000 ] - [ -0.0012441000000000, 0.0056313500000000, 0.0000000000000000 ] - [ -0.0017828300000000, 0.0011475100000000, 0.0000000000000000 ] - [ 0.0029681500000000, 0.0024098700000000, -0.0002795900000000 ] - [ -0.0029681500000000, 0.0024098700000000, -0.0002795900000000 ] - [ 0.0029681500000000, 0.0024098700000000, 0.0002795900000000 ] - [ -0.0029681500000000, 0.0024098700000000, 0.0002795900000000 ] - [ 0.0000000000000000, -0.0088282700000000, 0.0055849900000000 ] - [ 0.0000000000000000, -0.0009765100000000, 0.0002359900000000 ] - [ 0.0000000000000000, -0.0088282700000000, -0.0055849900000000 ] - [ 0.0000000000000000, -0.0009765100000000, -0.0002359900000000 ] - [ 0.0000000000000000, -0.1029219900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0026903000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0071357200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038788800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0275052500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014440500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0056469400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009386600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0137186600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010104100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024926400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002285200000000, 0.0000000000000000 ] - [ -0.0043925800000000, 0.0017075300000000, -0.0004379600000000 ] - [ 0.0000376400000000, 0.0016479300000000, -0.0009930400000000 ] - [ 0.0043019200000000, -0.0090832900000000, -0.0006018500000000 ] - [ 0.0004680000000000, -0.0023402400000000, -0.0007309500000000 ] - [ 0.0043925800000000, 0.0017075300000000, 0.0004379600000000 ] - [ -0.0000376400000000, 0.0016479300000000, 0.0009930400000000 ] - [ -0.0043019200000000, -0.0090832900000000, 0.0006018500000000 ] - [ -0.0004680000000000, -0.0023402400000000, 0.0007309500000000 ] - [ 0.0043019200000000, -0.0090832900000000, 0.0006018500000000 ] - [ 0.0004680000000000, -0.0023402400000000, 0.0007309500000000 ] - [ -0.0043925800000000, 0.0017075300000000, 0.0004379600000000 ] - [ 0.0000376400000000, 0.0016479300000000, 0.0009930400000000 ] - [ -0.0043019200000000, -0.0090832900000000, -0.0006018500000000 ] - [ -0.0004680000000000, -0.0023402400000000, -0.0007309500000000 ] - [ 0.0043925800000000, 0.0017075300000000, -0.0004379600000000 ] - [ -0.0000376400000000, 0.0016479300000000, -0.0009930400000000 ] - [ -0.0014775300000000, 0.0069957100000000, 0.0000000000000000 ] - [ 0.0014775300000000, 0.0069957100000000, 0.0000000000000000 ] - [ 0.0005587400000000, -0.0047514400000000, 0.0000000000000000 ] - [ -0.0005587400000000, -0.0047514400000000, 0.0000000000000000 ] - [ 0.0114045900000000, 0.0050810200000000, 0.0000000000000000 ] - [ -0.0114045900000000, 0.0050810200000000, 0.0000000000000000 ] - [ -0.0009553200000000, 0.0032063700000000, 0.0000000000000000 ] - [ 0.0009553200000000, 0.0032063700000000, 0.0000000000000000 ] - [ -0.0013088500000000, 0.0000658200000000, 0.0000000000000000 ] - [ 0.0013088500000000, 0.0000658200000000, 0.0000000000000000 ] - [ -0.0004324500000000, -0.0016018200000000, 0.0000000000000000 ] - [ 0.0004324500000000, -0.0016018200000000, 0.0000000000000000 ] - [ -0.0023132700000000, 0.0035636600000000, -0.0050856800000000 ] - [ -0.0005845200000000, 0.0014300800000000, -0.0014914000000000 ] - [ 0.0013441100000000, 0.0022988300000000, -0.0009990400000000 ] - [ 0.0010014600000000, -0.0008252000000000, -0.0010498700000000 ] - [ 0.0023132700000000, 0.0035636600000000, 0.0050856800000000 ] - [ 0.0005845200000000, 0.0014300800000000, 0.0014914000000000 ] - [ -0.0013441100000000, 0.0022988300000000, 0.0009990400000000 ] - [ -0.0010014600000000, -0.0008252000000000, 0.0010498700000000 ] - [ 0.0013441100000000, 0.0022988300000000, 0.0009990400000000 ] - [ 0.0010014600000000, -0.0008252000000000, 0.0010498700000000 ] - [ -0.0023132700000000, 0.0035636600000000, 0.0050856800000000 ] - [ -0.0005845200000000, 0.0014300800000000, 0.0014914000000000 ] - [ -0.0013441100000000, 0.0022988300000000, -0.0009990400000000 ] - [ -0.0010014600000000, -0.0008252000000000, -0.0010498700000000 ] - [ 0.0023132700000000, 0.0035636600000000, -0.0050856800000000 ] - [ 0.0005845200000000, 0.0014300800000000, -0.0014914000000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0105423200000000, 0.0087013500000000 ] - [ 0.0000000000000000, -0.0007134100000000, -0.0002133500000000 ] - [ 0.0000000000000000, -0.0105423200000000, -0.0087013500000000 ] - [ 0.0000000000000000, -0.0007134100000000, 0.0002133500000000 ] - [ 0.0154184300000000, -0.0293445300000000, 0.0000000000000000 ] - [ 0.0005624700000000, -0.0023435200000000, 0.0000000000000000 ] - [ -0.0017904600000000, 0.0055265900000000, 0.0000000000000000 ] - [ 0.0021431100000000, 0.0009327400000000, 0.0000000000000000 ] - [ -0.0154184300000000, -0.0293445300000000, 0.0000000000000000 ] - [ -0.0005624700000000, -0.0023435200000000, 0.0000000000000000 ] - [ 0.0017904600000000, 0.0055265900000000, 0.0000000000000000 ] - [ -0.0021431100000000, 0.0009327400000000, 0.0000000000000000 ] - [ 0.0009341900000000, 0.0030846900000000, -0.0020590300000000 ] - [ -0.0009341900000000, 0.0030846900000000, -0.0020590300000000 ] - [ 0.0009341900000000, 0.0030846900000000, 0.0020590300000000 ] - [ -0.0009341900000000, 0.0030846900000000, 0.0020590300000000 ] - [ -0.0091675200000000, 0.0074460500000000, 0.0000000000000000 ] - [ -0.0011194600000000, 0.0011565600000000, 0.0000000000000000 ] - [ 0.0022048100000000, -0.0058127500000000, 0.0000000000000000 ] - [ 0.0016635000000000, -0.0012987300000000, 0.0000000000000000 ] - [ 0.0091675200000000, 0.0074460500000000, 0.0000000000000000 ] - [ 0.0011194600000000, 0.0011565600000000, 0.0000000000000000 ] - [ -0.0022048100000000, -0.0058127500000000, 0.0000000000000000 ] - [ -0.0016635000000000, -0.0012987300000000, 0.0000000000000000 ] - [ -0.0029836200000000, -0.0023543600000000, 0.0002780500000000 ] - [ 0.0029836200000000, -0.0023543600000000, 0.0002780500000000 ] - [ -0.0029836200000000, -0.0023543600000000, -0.0002780500000000 ] - [ 0.0029836200000000, -0.0023543600000000, -0.0002780500000000 ] - [ 0.0000000000000000, 0.0088187800000000, -0.0056439600000000 ] - [ 0.0000000000000000, 0.0009714400000000, -0.0002365400000000 ] - [ 0.0000000000000000, 0.0088187800000000, 0.0056439600000000 ] - [ 0.0000000000000000, 0.0009714400000000, 0.0002365400000000 ] - [ 0.0000000000000000, 0.1111911700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0051646800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0149488200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0039793100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0297923800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013031400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0083627200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0018036200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0125387900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003558500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0038539000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011340300000000, 0.0000000000000000 ] - [ 0.0024175700000000, 0.0011761300000000, -0.0016277300000000 ] - [ -0.0019919000000000, 0.0012502000000000, -0.0010763400000000 ] - [ -0.0024518000000000, 0.0061448600000000, -0.0014096100000000 ] - [ 0.0015037100000000, -0.0005607900000000, -0.0013400400000000 ] - [ -0.0024175700000000, 0.0011761300000000, 0.0016277300000000 ] - [ 0.0019919000000000, 0.0012502000000000, 0.0010763400000000 ] - [ 0.0024518000000000, 0.0061448600000000, 0.0014096100000000 ] - [ -0.0015037100000000, -0.0005607900000000, 0.0013400400000000 ] - [ -0.0024518000000000, 0.0061448600000000, 0.0014096100000000 ] - [ 0.0015037100000000, -0.0005607900000000, 0.0013400400000000 ] - [ 0.0024175700000000, 0.0011761300000000, 0.0016277300000000 ] - [ -0.0019919000000000, 0.0012502000000000, 0.0010763400000000 ] - [ 0.0024518000000000, 0.0061448600000000, -0.0014096100000000 ] - [ -0.0015037100000000, -0.0005607900000000, -0.0013400400000000 ] - [ -0.0024175700000000, 0.0011761300000000, -0.0016277300000000 ] - [ 0.0019919000000000, 0.0012502000000000, -0.0010763400000000 ] - [ 0.0014625400000000, 0.0008620900000000, 0.0000000000000000 ] - [ -0.0014625400000000, 0.0008620900000000, 0.0000000000000000 ] - [ -0.0005599300000000, -0.0030892700000000, 0.0000000000000000 ] - [ 0.0005599300000000, -0.0030892700000000, 0.0000000000000000 ] - [ -0.0114434300000000, -0.0078573700000000, 0.0000000000000000 ] - [ 0.0114434300000000, -0.0078573700000000, 0.0000000000000000 ] - [ 0.0009461300000000, -0.0004645600000000, 0.0000000000000000 ] - [ -0.0009461300000000, -0.0004645600000000, 0.0000000000000000 ] - [ 0.0013046900000000, 0.0012753900000000, 0.0000000000000000 ] - [ -0.0013046900000000, 0.0012753900000000, 0.0000000000000000 ] - [ 0.0004408800000000, 0.0002248400000000, 0.0000000000000000 ] - [ -0.0004408800000000, 0.0002248400000000, 0.0000000000000000 ] - [ 0.0003685500000000, -0.0006422500000000, 0.0030339200000000 ] - [ -0.0013725300000000, 0.0014790700000000, -0.0005768600000000 ] - [ 0.0005964100000000, -0.0052035500000000, -0.0010845700000000 ] - [ 0.0009572800000000, -0.0020799300000000, -0.0010204100000000 ] - [ -0.0003685500000000, -0.0006422500000000, -0.0030339200000000 ] - [ 0.0013725300000000, 0.0014790700000000, 0.0005768600000000 ] - [ -0.0005964100000000, -0.0052035500000000, 0.0010845700000000 ] - [ -0.0009572800000000, -0.0020799300000000, 0.0010204100000000 ] - [ 0.0005964100000000, -0.0052035500000000, 0.0010845700000000 ] - [ 0.0009572800000000, -0.0020799300000000, 0.0010204100000000 ] - [ 0.0003685500000000, -0.0006422500000000, -0.0030339200000000 ] - [ -0.0013725300000000, 0.0014790700000000, 0.0005768600000000 ] - [ -0.0005964100000000, -0.0052035500000000, -0.0010845700000000 ] - [ -0.0009572800000000, -0.0020799300000000, -0.0010204100000000 ] - [ -0.0003685500000000, -0.0006422500000000, 0.0030339200000000 ] - [ 0.0013725300000000, 0.0014790700000000, -0.0005768600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0049369600000000, 0.0025904700000000 ] - [ 0.0000000000000000, -0.0003156300000000, -0.0000272600000000 ] - [ 0.0000000000000000, 0.0056794500000000, 0.0016775500000000 ] - [ 0.0000000000000000, 0.0003190500000000, -0.0000302700000000 ] - [ -0.0017383900000000, 0.0001096300000000, 0.0110038000000000 ] - [ -0.0017376200000000, 0.0000827900000000, 0.0010171400000000 ] - [ 0.0017458700000000, -0.0000970000000000, -0.0013196600000000 ] - [ 0.0017236900000000, -0.0000737300000000, -0.0002694700000000 ] - [ 0.0017383900000000, 0.0001096300000000, 0.0110038000000000 ] - [ 0.0017376200000000, 0.0000827900000000, 0.0010171400000000 ] - [ -0.0017458700000000, -0.0000970000000000, -0.0013196600000000 ] - [ -0.0017236900000000, -0.0000737300000000, -0.0002694700000000 ] - [ 0.0006618400000000, 0.0004016600000000, 0.0000644300000000 ] - [ -0.0006618400000000, 0.0004016600000000, 0.0000644300000000 ] - [ -0.0006625200000000, -0.0004226000000000, 0.0000363300000000 ] - [ 0.0006625200000000, -0.0004226000000000, 0.0000363300000000 ] - [ -0.0017262300000000, 0.0000602900000000, 0.0016239600000000 ] - [ -0.0017259700000000, 0.0000645500000000, 0.0002395100000000 ] - [ 0.0016958400000000, -0.0000456700000000, -0.0068791100000000 ] - [ 0.0017266700000000, -0.0000640000000000, -0.0009403100000000 ] - [ 0.0017262300000000, 0.0000602900000000, 0.0016239600000000 ] - [ 0.0017259700000000, 0.0000645500000000, 0.0002395100000000 ] - [ -0.0016958400000000, -0.0000456700000000, -0.0068791100000000 ] - [ -0.0017266700000000, -0.0000640000000000, -0.0009403100000000 ] - [ 0.0042698100000000, -0.0034491300000000, -0.0005367500000000 ] - [ -0.0042698100000000, -0.0034491300000000, -0.0005367500000000 ] - [ -0.0042634600000000, 0.0034709800000000, -0.0005443300000000 ] - [ 0.0042634600000000, 0.0034709800000000, -0.0005443300000000 ] - [ 0.0000000000000000, 0.0029482400000000, 0.0004223100000000 ] - [ 0.0000000000000000, 0.0000383700000000, 0.0000170700000000 ] - [ 0.0000000000000000, -0.0029796600000000, 0.0003719100000000 ] - [ 0.0000000000000000, -0.0000453300000000, 0.0000143100000000 ] - [ 0.0000000000000000, 0.0030358100000000, -0.0614619900000000 ] - [ 0.0000000000000000, 0.0039208300000000, -0.0006850500000000 ] - [ 0.0000000000000000, -0.0038615200000000, 0.0162837200000000 ] - [ 0.0000000000000000, -0.0039264500000000, 0.0001809700000000 ] - [ 0.0000000000000000, -0.0014253000000000, -0.0083795700000000 ] - [ 0.0000000000000000, -0.0013711600000000, -0.0001916700000000 ] - [ 0.0000000000000000, 0.0013421100000000, 0.0125070300000000 ] - [ 0.0000000000000000, 0.0013703600000000, 0.0004398000000000 ] - [ 0.0000000000000000, 0.0007222300000000, -0.0029854300000000 ] - [ 0.0000000000000000, 0.0006809000000000, -0.0000827100000000 ] - [ 0.0000000000000000, -0.0006690600000000, 0.0007312900000000 ] - [ 0.0000000000000000, -0.0006775700000000, 0.0000853500000000 ] - [ -0.0025089000000000, 0.0036121600000000, -0.0006387900000000 ] - [ -0.0007737400000000, 0.0015495700000000, -0.0010676900000000 ] - [ -0.0126464100000000, -0.0031508100000000, 0.0039915900000000 ] - [ 0.0026231700000000, -0.0012952100000000, -0.0008738300000000 ] - [ -0.0005207900000000, -0.0007005700000000, 0.0014402700000000 ] - [ 0.0011752600000000, 0.0013568300000000, 0.0010023600000000 ] - [ -0.0147085900000000, 0.0002298500000000, 0.0060154300000000 ] - [ 0.0006793200000000, -0.0016189800000000, 0.0011915900000000 ] - [ 0.0147085900000000, 0.0002298500000000, 0.0060154300000000 ] - [ -0.0006793200000000, -0.0016189800000000, 0.0011915900000000 ] - [ 0.0005207900000000, -0.0007005700000000, 0.0014402700000000 ] - [ -0.0011752600000000, 0.0013568300000000, 0.0010023600000000 ] - [ 0.0126464100000000, -0.0031508100000000, 0.0039915900000000 ] - [ -0.0026231700000000, -0.0012952100000000, -0.0008738300000000 ] - [ 0.0025089000000000, 0.0036121600000000, -0.0006387900000000 ] - [ 0.0007737400000000, 0.0015495700000000, -0.0010676900000000 ] - [ -0.0000006700000000, 0.0039344800000000, -0.0002547100000000 ] - [ 0.0000006700000000, 0.0039344800000000, -0.0002547100000000 ] - [ -0.0000019100000000, -0.0039319200000000, 0.0008026100000000 ] - [ 0.0000019100000000, -0.0039319200000000, 0.0008026100000000 ] - [ 0.0000619600000000, -0.0013402000000000, 0.0003836900000000 ] - [ -0.0000619600000000, -0.0013402000000000, 0.0003836900000000 ] - [ -0.0000049600000000, 0.0013795800000000, 0.0003216000000000 ] - [ 0.0000049600000000, 0.0013795800000000, 0.0003216000000000 ] - [ -0.0000013300000000, 0.0006804500000000, -0.0019770200000000 ] - [ 0.0000013300000000, 0.0006804500000000, -0.0019770200000000 ] - [ -0.0000006800000000, -0.0006832000000000, 0.0040628600000000 ] - [ 0.0000006800000000, -0.0006832000000000, 0.0040628600000000 ] - [ 0.0004842200000000, -0.0006266800000000, -0.0002704000000000 ] - [ -0.0010250100000000, 0.0014056900000000, -0.0010197000000000 ] - [ 0.0008033100000000, -0.0009824800000000, -0.0011368500000000 ] - [ 0.0009263400000000, -0.0014110000000000, -0.0010411300000000 ] - [ 0.0024294000000000, 0.0035252800000000, 0.0018296100000000 ] - [ 0.0009286400000000, 0.0014969600000000, 0.0010552000000000 ] - [ -0.0011582600000000, -0.0019041200000000, 0.0009217800000000 ] - [ -0.0010306400000000, -0.0014878000000000, 0.0010270600000000 ] - [ 0.0011582600000000, -0.0019041200000000, 0.0009217800000000 ] - [ 0.0010306400000000, -0.0014878000000000, 0.0010270600000000 ] - [ -0.0024294000000000, 0.0035252800000000, 0.0018296100000000 ] - [ -0.0009286400000000, 0.0014969600000000, 0.0010552000000000 ] - [ -0.0008033100000000, -0.0009824800000000, -0.0011368500000000 ] - [ -0.0009263400000000, -0.0014110000000000, -0.0010411300000000 ] - [ -0.0004842200000000, -0.0006266800000000, -0.0002704000000000 ] - [ 0.0010250100000000, 0.0014056900000000, -0.0010197000000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0168670200000000, -0.0000086400000000, 0.0000417600000000 ] - [ -0.0040283400000000, 0.0000039600000000, -0.0000013100000000 ] - [ 0.0168670200000000, -0.0000086400000000, -0.0000417600000000 ] - [ -0.0040283400000000, 0.0000039600000000, 0.0000013100000000 ] - [ 0.0010775500000000, 0.0012046800000000, 0.0000000000000000 ] - [ -0.0043964800000000, -0.0001146200000000, 0.0000000000000000 ] - [ 0.0066218100000000, 0.0027073700000000, 0.0000000000000000 ] - [ -0.0019319200000000, -0.0006222000000000, 0.0000000000000000 ] - [ 0.0044631800000000, -0.0011072000000000, 0.0000000000000000 ] - [ -0.0009434800000000, 0.0002501700000000, 0.0000000000000000 ] - [ 0.0032329700000000, -0.0028303000000000, 0.0000000000000000 ] - [ -0.0053800400000000, 0.0004842600000000, 0.0000000000000000 ] - [ -0.0008814400000000, 0.0029765200000000, 0.0026905000000000 ] - [ -0.0008659200000000, -0.0030036500000000, -0.0027168200000000 ] - [ -0.0008814400000000, 0.0029765200000000, -0.0026905000000000 ] - [ -0.0008659200000000, -0.0030036500000000, 0.0027168200000000 ] - [ 0.0267851200000000, -0.0025039300000000, 0.0000000000000000 ] - [ -0.0086399200000000, 0.0014962400000000, 0.0000000000000000 ] - [ 0.0041966300000000, 0.0008668300000000, 0.0000000000000000 ] - [ -0.0008154900000000, -0.0005390600000000, 0.0000000000000000 ] - [ 0.0322431400000000, 0.0038498900000000, 0.0000000000000000 ] - [ -0.0051635100000000, -0.0013402000000000, 0.0000000000000000 ] - [ 0.0006914400000000, -0.0010366500000000, 0.0000000000000000 ] - [ -0.0042530500000000, 0.0003998800000000, 0.0000000000000000 ] - [ -0.0054666200000000, -0.0055087400000000, 0.0014605900000000 ] - [ -0.0054511400000000, 0.0055507400000000, -0.0014819400000000 ] - [ -0.0054666200000000, -0.0055087400000000, -0.0014605900000000 ] - [ -0.0054511400000000, 0.0055507400000000, 0.0014819400000000 ] - [ 0.0100961000000000, -0.0000068500000000, 0.0000056800000000 ] - [ -0.0050022700000000, -0.0000063300000000, -0.0000010100000000 ] - [ 0.0100961000000000, -0.0000068500000000, -0.0000056800000000 ] - [ -0.0050022700000000, -0.0000063300000000, 0.0000010100000000 ] - [ -0.0067448900000000, 0.0040177100000000, 0.0000000000000000 ] - [ 0.0021870700000000, 0.0039246600000000, 0.0000000000000000 ] - [ -0.0063852300000000, -0.0039527900000000, 0.0000000000000000 ] - [ 0.0030228400000000, -0.0039270100000000, 0.0000000000000000 ] - [ -0.1239312500000000, -0.0027806500000000, 0.0000000000000000 ] - [ 0.0041685100000000, -0.0013739300000000, 0.0000000000000000 ] - [ -0.0018843300000000, 0.0014267500000000, 0.0000000000000000 ] - [ 0.0022659500000000, 0.0013688700000000, 0.0000000000000000 ] - [ -0.0026087900000000, 0.0006924200000000, 0.0000000000000000 ] - [ 0.0015900200000000, 0.0006849800000000, 0.0000000000000000 ] - [ -0.0039329500000000, -0.0006812500000000, 0.0000000000000000 ] - [ 0.0018155500000000, -0.0006808300000000, 0.0000000000000000 ] - [ 0.0046064100000000, 0.0037038800000000, -0.0098196900000000 ] - [ 0.0020123100000000, 0.0016555600000000, -0.0005967600000000 ] - [ -0.0002235200000000, -0.0038694800000000, -0.0013142900000000 ] - [ 0.0026966600000000, -0.0005403300000000, -0.0009485800000000 ] - [ 0.0065707500000000, -0.0008212400000000, -0.0078460200000000 ] - [ 0.0039685500000000, 0.0012439300000000, 0.0014679100000000 ] - [ -0.0021394200000000, 0.0009537900000000, 0.0007583500000000 ] - [ 0.0007333100000000, -0.0023672900000000, 0.0011232400000000 ] - [ -0.0002235200000000, -0.0038694800000000, 0.0013142900000000 ] - [ 0.0026966600000000, -0.0005403300000000, 0.0009485800000000 ] - [ 0.0046064100000000, 0.0037038800000000, 0.0098196900000000 ] - [ 0.0020123100000000, 0.0016555600000000, 0.0005967600000000 ] - [ -0.0021394200000000, 0.0009537900000000, -0.0007583500000000 ] - [ 0.0007333100000000, -0.0023672900000000, -0.0011232400000000 ] - [ 0.0065707500000000, -0.0008212400000000, 0.0078460200000000 ] - [ 0.0039685500000000, 0.0012439300000000, -0.0014679100000000 ] - [ 0.0138830300000000, -0.0074284500000000, 0.0000000000000000 ] - [ 0.0140515100000000, 0.0154205800000000, 0.0000000000000000 ] - [ 0.0002552800000000, -0.0048690300000000, 0.0000000000000000 ] - [ 0.0002388800000000, -0.0029675600000000, 0.0000000000000000 ] - [ 0.0000170700000000, -0.0032520900000000, 0.0000000000000000 ] - [ -0.0000047700000000, 0.0005347200000000, 0.0000000000000000 ] - [ 0.0009582800000000, 0.0009176000000000, 0.0000000000000000 ] - [ 0.0009456000000000, 0.0018231600000000, 0.0000000000000000 ] - [ 0.0040866300000000, 0.0037331200000000, 0.0000000000000000 ] - [ 0.0041085300000000, -0.0024012800000000, 0.0000000000000000 ] - [ 0.0010409500000000, 0.0013363000000000, 0.0000000000000000 ] - [ 0.0010317800000000, -0.0027147900000000, 0.0000000000000000 ] - [ -0.0027074100000000, 0.0018939700000000, -0.0009235900000000 ] - [ 0.0006278300000000, 0.0016023400000000, -0.0010316800000000 ] - [ -0.0029011700000000, -0.0073377900000000, 0.0029561600000000 ] - [ 0.0037660500000000, -0.0006164900000000, -0.0019230400000000 ] - [ -0.0007447600000000, 0.0010264700000000, 0.0011452900000000 ] - [ 0.0025810500000000, 0.0013065000000000, 0.0010367600000000 ] - [ -0.0049015800000000, 0.0044462200000000, 0.0050457700000000 ] - [ 0.0018059200000000, -0.0022852500000000, 0.0001542900000000 ] - [ -0.0029011700000000, -0.0073377900000000, -0.0029561600000000 ] - [ 0.0037660500000000, -0.0006164900000000, 0.0019230400000000 ] - [ -0.0027074100000000, 0.0018939700000000, 0.0009235900000000 ] - [ 0.0006278300000000, 0.0016023400000000, 0.0010316800000000 ] - [ -0.0049015800000000, 0.0044462200000000, -0.0050457700000000 ] - [ 0.0018059200000000, -0.0022852500000000, -0.0001542900000000 ] - [ -0.0007447600000000, 0.0010264700000000, -0.0011452900000000 ] - [ 0.0025810500000000, 0.0013065000000000, -0.0010367600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0160023300000000, 0.0000852100000000 ] - [ 0.0000000000000000, 0.0006977100000000, -0.0000891600000000 ] - [ 0.0000000000000000, 0.0160023300000000, -0.0000852100000000 ] - [ 0.0000000000000000, 0.0006977100000000, 0.0000891600000000 ] - [ 0.0045240800000000, -0.0071836500000000, 0.0000000000000000 ] - [ -0.0022197400000000, -0.0006682800000000, 0.0000000000000000 ] - [ 0.0012973600000000, 0.0043501900000000, 0.0000000000000000 ] - [ 0.0015106500000000, 0.0006857800000000, 0.0000000000000000 ] - [ -0.0045240800000000, -0.0071836500000000, 0.0000000000000000 ] - [ 0.0022197400000000, -0.0006682800000000, 0.0000000000000000 ] - [ -0.0012973600000000, 0.0043501900000000, 0.0000000000000000 ] - [ -0.0015106500000000, 0.0006857800000000, 0.0000000000000000 ] - [ 0.0009687400000000, -0.0030240200000000, -0.0014928600000000 ] - [ -0.0009687400000000, -0.0030240200000000, -0.0014928600000000 ] - [ 0.0009687400000000, -0.0030240200000000, 0.0014928600000000 ] - [ -0.0009687400000000, -0.0030240200000000, 0.0014928600000000 ] - [ -0.0119166100000000, 0.0141598700000000, 0.0000000000000000 ] - [ -0.0035097700000000, 0.0020882400000000, 0.0000000000000000 ] - [ 0.0059920200000000, -0.0043374100000000, 0.0000000000000000 ] - [ 0.0011528800000000, -0.0007758600000000, 0.0000000000000000 ] - [ 0.0119166100000000, 0.0141598700000000, 0.0000000000000000 ] - [ 0.0035097700000000, 0.0020882400000000, 0.0000000000000000 ] - [ -0.0059920200000000, -0.0043374100000000, 0.0000000000000000 ] - [ -0.0011528800000000, -0.0007758600000000, 0.0000000000000000 ] - [ -0.0029542700000000, 0.0030406900000000, -0.0002823600000000 ] - [ 0.0029542700000000, 0.0030406900000000, -0.0002823600000000 ] - [ -0.0029542700000000, 0.0030406900000000, 0.0002823600000000 ] - [ 0.0029542700000000, 0.0030406900000000, 0.0002823600000000 ] - [ 0.0000000000000000, -0.0092391100000000, -0.0013314500000000 ] - [ 0.0000000000000000, -0.0009528900000000, -0.0000709500000000 ] - [ 0.0000000000000000, -0.0092391100000000, 0.0013314500000000 ] - [ 0.0000000000000000, -0.0009528900000000, 0.0000709500000000 ] - [ 0.0000000000000000, 0.0323555400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0038555900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0109233800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0043572600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0928203300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0020957200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0113236000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0013012600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0048856100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011008100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003558800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004562700000000, 0.0000000000000000 ] - [ 0.0003425900000000, -0.0033555800000000, -0.0003679600000000 ] - [ -0.0012421800000000, 0.0008298900000000, -0.0008322100000000 ] - [ -0.0027300700000000, -0.0013997800000000, -0.0002843400000000 ] - [ 0.0019017000000000, -0.0014360300000000, -0.0011419800000000 ] - [ -0.0003425900000000, -0.0033555800000000, 0.0003679600000000 ] - [ 0.0012421800000000, 0.0008298900000000, 0.0008322100000000 ] - [ 0.0027300700000000, -0.0013997800000000, 0.0002843400000000 ] - [ -0.0019017000000000, -0.0014360300000000, 0.0011419800000000 ] - [ -0.0027300700000000, -0.0013997800000000, 0.0002843400000000 ] - [ 0.0019017000000000, -0.0014360300000000, 0.0011419800000000 ] - [ 0.0003425900000000, -0.0033555800000000, 0.0003679600000000 ] - [ -0.0012421800000000, 0.0008298900000000, 0.0008322100000000 ] - [ 0.0027300700000000, -0.0013997800000000, -0.0002843400000000 ] - [ -0.0019017000000000, -0.0014360300000000, -0.0011419800000000 ] - [ -0.0003425900000000, -0.0033555800000000, -0.0003679600000000 ] - [ 0.0012421800000000, 0.0008298900000000, -0.0008322100000000 ] - [ -0.0068189000000000, 0.0103945800000000, 0.0000000000000000 ] - [ 0.0068189000000000, 0.0103945800000000, 0.0000000000000000 ] - [ 0.0009999000000000, -0.0020884300000000, 0.0000000000000000 ] - [ -0.0009999000000000, -0.0020884300000000, 0.0000000000000000 ] - [ 0.0018861500000000, 0.0012893900000000, 0.0000000000000000 ] - [ -0.0018861500000000, 0.0012893900000000, 0.0000000000000000 ] - [ -0.0004546300000000, 0.0010822400000000, 0.0000000000000000 ] - [ 0.0004546300000000, 0.0010822400000000, 0.0000000000000000 ] - [ -0.0003057700000000, -0.0024535700000000, 0.0000000000000000 ] - [ 0.0003057700000000, -0.0024535700000000, 0.0000000000000000 ] - [ 0.0008704700000000, -0.0014756100000000, 0.0000000000000000 ] - [ -0.0008704700000000, -0.0014756100000000, 0.0000000000000000 ] - [ -0.0010669000000000, 0.0047374800000000, -0.0010015000000000 ] - [ -0.0009510900000000, 0.0019804900000000, -0.0009691900000000 ] - [ -0.0014733800000000, 0.0030701700000000, -0.0052811300000000 ] - [ 0.0014343700000000, -0.0013624100000000, -0.0014366700000000 ] - [ 0.0010669000000000, 0.0047374800000000, 0.0010015000000000 ] - [ 0.0009510900000000, 0.0019804900000000, 0.0009691900000000 ] - [ 0.0014733800000000, 0.0030701700000000, 0.0052811300000000 ] - [ -0.0014343700000000, -0.0013624100000000, 0.0014366700000000 ] - [ -0.0014733800000000, 0.0030701700000000, 0.0052811300000000 ] - [ 0.0014343700000000, -0.0013624100000000, 0.0014366700000000 ] - [ -0.0010669000000000, 0.0047374800000000, 0.0010015000000000 ] - [ -0.0009510900000000, 0.0019804900000000, 0.0009691900000000 ] - [ 0.0014733800000000, 0.0030701700000000, -0.0052811300000000 ] - [ -0.0014343700000000, -0.0013624100000000, -0.0014366700000000 ] - [ 0.0010669000000000, 0.0047374800000000, -0.0010015000000000 ] - [ 0.0009510900000000, 0.0019804900000000, -0.0009691900000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0164131200000000, 0.0006740700000000 ] - [ 0.0000000000000000, -0.0007035200000000, 0.0000889500000000 ] - [ 0.0000000000000000, -0.0164131200000000, -0.0006740700000000 ] - [ 0.0000000000000000, -0.0007035200000000, -0.0000889500000000 ] - [ -0.0080190200000000, 0.0073353100000000, 0.0000000000000000 ] - [ -0.0012238100000000, 0.0008043800000000, 0.0000000000000000 ] - [ 0.0021578100000000, -0.0044502900000000, 0.0000000000000000 ] - [ 0.0019388600000000, -0.0008183400000000, 0.0000000000000000 ] - [ 0.0080190200000000, 0.0073353100000000, 0.0000000000000000 ] - [ 0.0012238100000000, 0.0008043800000000, 0.0000000000000000 ] - [ -0.0021578100000000, -0.0044502900000000, 0.0000000000000000 ] - [ -0.0019388600000000, -0.0008183400000000, 0.0000000000000000 ] - [ -0.0009577100000000, 0.0030287700000000, 0.0014923300000000 ] - [ 0.0009577100000000, 0.0030287700000000, 0.0014923300000000 ] - [ -0.0009577100000000, 0.0030287700000000, -0.0014923300000000 ] - [ 0.0009577100000000, 0.0030287700000000, -0.0014923300000000 ] - [ 0.0077896500000000, -0.0138023400000000, 0.0000000000000000 ] - [ 0.0000611300000000, -0.0019438800000000, 0.0000000000000000 ] - [ -0.0025553700000000, 0.0041891700000000, 0.0000000000000000 ] - [ 0.0022967200000000, 0.0006312600000000, 0.0000000000000000 ] - [ -0.0077896500000000, -0.0138023400000000, 0.0000000000000000 ] - [ -0.0000611300000000, -0.0019438800000000, 0.0000000000000000 ] - [ 0.0025553700000000, 0.0041891700000000, 0.0000000000000000 ] - [ -0.0022967200000000, 0.0006312600000000, 0.0000000000000000 ] - [ 0.0029387300000000, -0.0030733800000000, 0.0002722400000000 ] - [ -0.0029387300000000, -0.0030733800000000, 0.0002722400000000 ] - [ 0.0029387300000000, -0.0030733800000000, -0.0002722400000000 ] - [ -0.0029387300000000, -0.0030733800000000, -0.0002722400000000 ] - [ 0.0000000000000000, 0.0092265800000000, 0.0013060200000000 ] - [ 0.0000000000000000, 0.0009572000000000, 0.0000708400000000 ] - [ 0.0000000000000000, 0.0092265800000000, -0.0013060200000000 ] - [ 0.0000000000000000, 0.0009572000000000, -0.0000708400000000 ] - [ 0.0000000000000000, -0.0249394900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0039990400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0030840800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034943900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0908948400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006436100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0086282300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0014411500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0035312000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002608000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0017254900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009086600000000, 0.0000000000000000 ] - [ -0.0022470100000000, 0.0062649400000000, -0.0017404700000000 ] - [ -0.0007219500000000, 0.0020735900000000, -0.0012356800000000 ] - [ 0.0046969200000000, -0.0014878600000000, -0.0017899500000000 ] - [ 0.0000524800000000, -0.0014653300000000, -0.0009285800000000 ] - [ 0.0022470100000000, 0.0062649400000000, 0.0017404700000000 ] - [ 0.0007219500000000, 0.0020735900000000, 0.0012356800000000 ] - [ -0.0046969200000000, -0.0014878600000000, 0.0017899500000000 ] - [ -0.0000524800000000, -0.0014653300000000, 0.0009285800000000 ] - [ 0.0046969200000000, -0.0014878600000000, 0.0017899500000000 ] - [ 0.0000524800000000, -0.0014653300000000, 0.0009285800000000 ] - [ -0.0022470100000000, 0.0062649400000000, 0.0017404700000000 ] - [ -0.0007219500000000, 0.0020735900000000, 0.0012356800000000 ] - [ -0.0046969200000000, -0.0014878600000000, -0.0017899500000000 ] - [ -0.0000524800000000, -0.0014653300000000, -0.0009285800000000 ] - [ 0.0022470100000000, 0.0062649400000000, -0.0017404700000000 ] - [ 0.0007219500000000, 0.0020735900000000, -0.0012356800000000 ] - [ 0.0068368000000000, -0.0025411600000000, 0.0000000000000000 ] - [ -0.0068368000000000, -0.0025411600000000, 0.0000000000000000 ] - [ -0.0010047300000000, -0.0057612900000000, 0.0000000000000000 ] - [ 0.0010047300000000, -0.0057612900000000, 0.0000000000000000 ] - [ -0.0019003600000000, -0.0040356100000000, 0.0000000000000000 ] - [ 0.0019003600000000, -0.0040356100000000, 0.0000000000000000 ] - [ 0.0004511700000000, 0.0016487700000000, 0.0000000000000000 ] - [ -0.0004511700000000, 0.0016487700000000, 0.0000000000000000 ] - [ 0.0003082300000000, 0.0038090100000000, 0.0000000000000000 ] - [ -0.0003082300000000, 0.0038090100000000, 0.0000000000000000 ] - [ -0.0008698700000000, 0.0001253500000000, 0.0000000000000000 ] - [ 0.0008698700000000, 0.0001253500000000, 0.0000000000000000 ] - [ -0.0008839200000000, -0.0018327700000000, -0.0010627300000000 ] - [ -0.0010068400000000, 0.0009236600000000, -0.0010996900000000 ] - [ 0.0033996100000000, -0.0059683100000000, 0.0031859000000000 ] - [ 0.0005215200000000, -0.0015442700000000, -0.0006317700000000 ] - [ 0.0008839200000000, -0.0018327700000000, 0.0010627300000000 ] - [ 0.0010068400000000, 0.0009236600000000, 0.0010996900000000 ] - [ -0.0033996100000000, -0.0059683100000000, -0.0031859000000000 ] - [ -0.0005215200000000, -0.0015442700000000, 0.0006317700000000 ] - [ 0.0033996100000000, -0.0059683100000000, -0.0031859000000000 ] - [ 0.0005215200000000, -0.0015442700000000, 0.0006317700000000 ] - [ -0.0008839200000000, -0.0018327700000000, 0.0010627300000000 ] - [ -0.0010068400000000, 0.0009236600000000, 0.0010996900000000 ] - [ -0.0033996100000000, -0.0059683100000000, 0.0031859000000000 ] - [ -0.0005215200000000, -0.0015442700000000, -0.0006317700000000 ] - [ 0.0008839200000000, -0.0018327700000000, -0.0010627300000000 ] - [ 0.0010068400000000, 0.0009236600000000, -0.0010996900000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0002110200000000, 0.0081425400000000 ] - [ 0.0000000000000000, 0.0002202800000000, 0.0000290900000000 ] - [ 0.0000000000000000, -0.0011617600000000, 0.0069867500000000 ] - [ 0.0000000000000000, -0.0002239800000000, 0.0000256900000000 ] - [ -0.0017226800000000, 0.0000811900000000, 0.0017296600000000 ] - [ -0.0017229400000000, 0.0000741500000000, 0.0003064500000000 ] - [ 0.0017491400000000, -0.0001019800000000, -0.0066599700000000 ] - [ 0.0017217300000000, -0.0000742600000000, -0.0007717400000000 ] - [ 0.0017226800000000, 0.0000811900000000, 0.0017296600000000 ] - [ 0.0017229400000000, 0.0000741500000000, 0.0003064500000000 ] - [ -0.0017491400000000, -0.0001019800000000, -0.0066599700000000 ] - [ -0.0017217300000000, -0.0000742600000000, -0.0007717400000000 ] - [ 0.0007308000000000, -0.0003673600000000, -0.0000041000000000 ] - [ -0.0007308000000000, -0.0003673600000000, -0.0000041000000000 ] - [ -0.0007310600000000, 0.0003912200000000, -0.0000325800000000 ] - [ 0.0007310600000000, 0.0003912200000000, -0.0000325800000000 ] - [ -0.0017181400000000, 0.0000655300000000, 0.0109430600000000 ] - [ -0.0017099600000000, 0.0000560700000000, 0.0008144800000000 ] - [ 0.0016980100000000, -0.0000448000000000, -0.0013947400000000 ] - [ 0.0017264200000000, -0.0000647800000000, -0.0002811500000000 ] - [ 0.0017181400000000, 0.0000655300000000, 0.0109430600000000 ] - [ 0.0017099600000000, 0.0000560700000000, 0.0008144800000000 ] - [ -0.0016980100000000, -0.0000448000000000, -0.0013947400000000 ] - [ -0.0017264200000000, -0.0000647800000000, -0.0002811500000000 ] - [ 0.0041174600000000, 0.0025094400000000, 0.0007855900000000 ] - [ -0.0041174600000000, 0.0025094400000000, 0.0007855900000000 ] - [ -0.0040944600000000, -0.0025234900000000, 0.0007554600000000 ] - [ 0.0040944600000000, -0.0025234900000000, 0.0007554600000000 ] - [ 0.0000000000000000, -0.0028542300000000, -0.0006528300000000 ] - [ 0.0000000000000000, -0.0000148800000000, -0.0000049800000000 ] - [ 0.0000000000000000, 0.0028995900000000, -0.0006732200000000 ] - [ 0.0000000000000000, 0.0000243200000000, -0.0000072300000000 ] - [ 0.0000000000000000, 0.0039728700000000, -0.0083792400000000 ] - [ 0.0000000000000000, 0.0039252400000000, -0.0001914600000000 ] - [ 0.0000000000000000, -0.0038882200000000, 0.0125069500000000 ] - [ 0.0000000000000000, -0.0039241100000000, 0.0004399300000000 ] - [ 0.0000000000000000, -0.0003539700000000, -0.0742662600000000 ] - [ 0.0000000000000000, -0.0013659000000000, -0.0004171800000000 ] - [ 0.0000000000000000, 0.0013063200000000, 0.0204032100000000 ] - [ 0.0000000000000000, 0.0013700300000000, 0.0002000000000000 ] - [ 0.0000000000000000, 0.0006774400000000, -0.0008825400000000 ] - [ 0.0000000000000000, 0.0006812200000000, -0.0000881700000000 ] - [ 0.0000000000000000, -0.0006822100000000, 0.0015795500000000 ] - [ 0.0000000000000000, -0.0006838400000000, 0.0000907200000000 ] - [ -0.0096756000000000, 0.0012685000000000, 0.0037908400000000 ] - [ 0.0002895300000000, 0.0015848800000000, -0.0012606400000000 ] - [ -0.0009053400000000, 0.0006389000000000, -0.0013998000000000 ] - [ 0.0012759200000000, -0.0013376700000000, -0.0009694800000000 ] - [ -0.0076333100000000, 0.0016509400000000, 0.0058718400000000 ] - [ 0.0022331900000000, 0.0013275300000000, 0.0008148100000000 ] - [ -0.0028945300000000, -0.0035517000000000, 0.0006514000000000 ] - [ -0.0006721800000000, -0.0015680600000000, 0.0010965100000000 ] - [ 0.0028945300000000, -0.0035517000000000, 0.0006514000000000 ] - [ 0.0006721800000000, -0.0015680600000000, 0.0010965100000000 ] - [ 0.0076333100000000, 0.0016509400000000, 0.0058718400000000 ] - [ -0.0022331900000000, 0.0013275300000000, 0.0008148100000000 ] - [ 0.0009053400000000, 0.0006389000000000, -0.0013998000000000 ] - [ -0.0012759200000000, -0.0013376700000000, -0.0009694800000000 ] - [ 0.0096756000000000, 0.0012685000000000, 0.0037908400000000 ] - [ -0.0002895300000000, 0.0015848800000000, -0.0012606400000000 ] - [ 0.0000543100000000, 0.0038814400000000, 0.0003837900000000 ] - [ -0.0000543100000000, 0.0038814400000000, 0.0003837900000000 ] - [ -0.0000051200000000, -0.0039348000000000, 0.0003216500000000 ] - [ 0.0000051200000000, -0.0039348000000000, 0.0003216500000000 ] - [ -0.0000015300000000, -0.0013785600000000, -0.0003442800000000 ] - [ 0.0000015300000000, -0.0013785600000000, -0.0003442800000000 ] - [ -0.0000034700000000, 0.0013748500000000, 0.0007618900000000 ] - [ 0.0000034700000000, 0.0013748500000000, 0.0007618900000000 ] - [ 0.0000088600000000, 0.0006977100000000, -0.0022530600000000 ] - [ -0.0000088600000000, 0.0006977100000000, -0.0022530600000000 ] - [ -0.0000053200000000, -0.0006853300000000, 0.0019563000000000 ] - [ 0.0000053200000000, -0.0006853300000000, 0.0019563000000000 ] - [ -0.0011384300000000, 0.0020627600000000, -0.0009129800000000 ] - [ -0.0010420900000000, 0.0014839300000000, -0.0010235700000000 ] - [ 0.0028478700000000, -0.0040865800000000, -0.0001777500000000 ] - [ 0.0009163800000000, -0.0014684000000000, -0.0010216200000000 ] - [ 0.0008149000000000, 0.0008222600000000, 0.0011636300000000 ] - [ 0.0009137300000000, 0.0014159400000000, 0.0010478100000000 ] - [ 0.0008976700000000, 0.0011688200000000, 0.0018514500000000 ] - [ -0.0010336200000000, -0.0014359100000000, 0.0010401700000000 ] - [ -0.0008976700000000, 0.0011688200000000, 0.0018514500000000 ] - [ 0.0010336200000000, -0.0014359100000000, 0.0010401700000000 ] - [ -0.0008149000000000, 0.0008222600000000, 0.0011636300000000 ] - [ -0.0009137300000000, 0.0014159400000000, 0.0010478100000000 ] - [ -0.0028478700000000, -0.0040865800000000, -0.0001777500000000 ] - [ -0.0009163800000000, -0.0014684000000000, -0.0010216200000000 ] - [ 0.0011384300000000, 0.0020627600000000, -0.0009129800000000 ] - [ 0.0010420900000000, 0.0014839300000000, -0.0010235700000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0037629300000000, -0.0000065100000000, -0.0000030600000000 ] - [ -0.0020256500000000, -0.0000018500000000, -0.0000008500000000 ] - [ 0.0037629300000000, -0.0000065100000000, 0.0000030600000000 ] - [ -0.0020256500000000, -0.0000018500000000, 0.0000008500000000 ] - [ 0.0121651600000000, -0.0011676500000000, 0.0000000000000000 ] - [ -0.0049419700000000, 0.0008775900000000, 0.0000000000000000 ] - [ 0.0037318800000000, -0.0021276700000000, 0.0000000000000000 ] - [ -0.0002549400000000, 0.0002550500000000, 0.0000000000000000 ] - [ 0.0151155500000000, 0.0018660200000000, 0.0000000000000000 ] - [ -0.0015061100000000, -0.0007425200000000, 0.0000000000000000 ] - [ 0.0002900900000000, 0.0019677600000000, 0.0000000000000000 ] - [ -0.0037058100000000, -0.0003958600000000, 0.0000000000000000 ] - [ -0.0036400400000000, -0.0013491900000000, 0.0012163600000000 ] - [ -0.0036334300000000, 0.0013631700000000, -0.0012403200000000 ] - [ -0.0036400400000000, -0.0013491900000000, -0.0012163600000000 ] - [ -0.0036334300000000, 0.0013631700000000, 0.0012403200000000 ] - [ -0.0007075700000000, -0.0032189300000000, 0.0000000000000000 ] - [ -0.0038057800000000, 0.0005066900000000, 0.0000000000000000 ] - [ 0.0028395800000000, -0.0037289200000000, 0.0000000000000000 ] - [ -0.0007338000000000, 0.0003982800000000, 0.0000000000000000 ] - [ 0.0027492100000000, 0.0033412900000000, 0.0000000000000000 ] - [ -0.0003618100000000, -0.0003697600000000, 0.0000000000000000 ] - [ -0.0006092300000000, 0.0036196400000000, 0.0000000000000000 ] - [ -0.0041772200000000, -0.0005333500000000, 0.0000000000000000 ] - [ -0.0021773500000000, 0.0013632400000000, 0.0000490900000000 ] - [ -0.0021791500000000, -0.0013777700000000, -0.0000515500000000 ] - [ -0.0021773500000000, 0.0013632400000000, -0.0000490900000000 ] - [ -0.0021791500000000, -0.0013777700000000, 0.0000515500000000 ] - [ 0.0216621800000000, 0.0001086100000000, -0.0001967500000000 ] - [ -0.0032625700000000, 0.0000019400000000, -0.0000005500000000 ] - [ 0.0216621800000000, 0.0001086100000000, 0.0001967500000000 ] - [ -0.0032625700000000, 0.0000019400000000, 0.0000005500000000 ] - [ -0.0072802500000000, 0.0039284200000000, 0.0000000000000000 ] - [ 0.0020293200000000, 0.0039282800000000, 0.0000000000000000 ] - [ -0.0024652600000000, -0.0039211300000000, 0.0000000000000000 ] - [ 0.0014162900000000, -0.0039249300000000, 0.0000000000000000 ] - [ -0.0026088000000000, -0.0013649200000000, 0.0000000000000000 ] - [ 0.0015901200000000, -0.0013692500000000, 0.0000000000000000 ] - [ -0.0039328800000000, 0.0013694500000000, 0.0000000000000000 ] - [ 0.0018157000000000, 0.0013700200000000, 0.0000000000000000 ] - [ -0.0673338500000000, -0.0001721800000000, 0.0000000000000000 ] - [ 0.0012136900000000, 0.0006812900000000, 0.0000000000000000 ] - [ -0.0034069200000000, -0.0006686800000000, 0.0000000000000000 ] - [ 0.0010366100000000, -0.0006832600000000, 0.0000000000000000 ] - [ -0.0012766100000000, 0.0018431300000000, -0.0011312000000000 ] - [ -0.0000835100000000, 0.0016456700000000, -0.0009733000000000 ] - [ 0.0009868400000000, 0.0013219000000000, -0.0032682100000000 ] - [ 0.0021884100000000, -0.0015103600000000, -0.0010344100000000 ] - [ 0.0006755600000000, 0.0010726300000000, 0.0009367900000000 ] - [ 0.0018737700000000, 0.0012606500000000, 0.0010954200000000 ] - [ -0.0009702200000000, -0.0042126700000000, -0.0011677700000000 ] - [ 0.0002342500000000, -0.0013922900000000, 0.0010366700000000 ] - [ 0.0009868400000000, 0.0013219000000000, 0.0032682100000000 ] - [ 0.0021884100000000, -0.0015103600000000, 0.0010344100000000 ] - [ -0.0012766100000000, 0.0018431300000000, 0.0011312000000000 ] - [ -0.0000835100000000, 0.0016456700000000, 0.0009733000000000 ] - [ -0.0009702200000000, -0.0042126700000000, 0.0011677700000000 ] - [ 0.0002342500000000, -0.0013922900000000, -0.0010366700000000 ] - [ 0.0006755600000000, 0.0010726300000000, -0.0009367900000000 ] - [ 0.0018737700000000, 0.0012606500000000, -0.0010954200000000 ] - [ 0.0011659400000000, 0.0052297400000000, 0.0000000000000000 ] - [ 0.0011589200000000, 0.0026163100000000, 0.0000000000000000 ] - [ 0.0021750900000000, -0.0043650100000000, 0.0000000000000000 ] - [ 0.0021659100000000, -0.0034917700000000, 0.0000000000000000 ] - [ 0.0040792900000000, -0.0010654500000000, 0.0000000000000000 ] - [ 0.0041162200000000, -0.0016791800000000, 0.0000000000000000 ] - [ 0.0010408300000000, 0.0022395500000000, 0.0000000000000000 ] - [ 0.0010318700000000, 0.0004988900000000, 0.0000000000000000 ] - [ 0.0006444100000000, 0.0003964500000000, 0.0000000000000000 ] - [ 0.0006427100000000, 0.0009737600000000, 0.0000000000000000 ] - [ 0.0010940400000000, -0.0012474000000000, 0.0000000000000000 ] - [ 0.0010951600000000, -0.0001153800000000, 0.0000000000000000 ] - [ 0.0008160300000000, 0.0055361000000000, 0.0141897900000000 ] - [ 0.0006417200000000, 0.0017373300000000, -0.0010746900000000 ] - [ 0.0004964000000000, 0.0031648600000000, 0.0035695000000000 ] - [ 0.0023466000000000, -0.0013693300000000, -0.0011061300000000 ] - [ 0.0027509200000000, -0.0025807700000000, 0.0161432400000000 ] - [ 0.0025975500000000, 0.0011654500000000, 0.0009922000000000 ] - [ -0.0014625000000000, -0.0061036700000000, 0.0056581600000000 ] - [ 0.0003921600000000, -0.0015359000000000, 0.0009638600000000 ] - [ 0.0004964000000000, 0.0031648600000000, -0.0035695000000000 ] - [ 0.0023466000000000, -0.0013693300000000, 0.0011061300000000 ] - [ 0.0008160300000000, 0.0055361000000000, -0.0141897900000000 ] - [ 0.0006417200000000, 0.0017373300000000, 0.0010746900000000 ] - [ -0.0014625000000000, -0.0061036700000000, -0.0056581600000000 ] - [ 0.0003921600000000, -0.0015359000000000, -0.0009638600000000 ] - [ 0.0027509200000000, -0.0025807700000000, -0.0161432400000000 ] - [ 0.0025975500000000, 0.0011654500000000, -0.0009922000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0053086200000000, -0.0028229500000000 ] - [ 0.0000000000000000, -0.0007498900000000, -0.0000642000000000 ] - [ 0.0000000000000000, -0.0053086200000000, 0.0028229500000000 ] - [ 0.0000000000000000, -0.0007498900000000, 0.0000642000000000 ] - [ -0.0025000500000000, 0.0091928400000000, 0.0000000000000000 ] - [ -0.0007174500000000, 0.0000551900000000, 0.0000000000000000 ] - [ 0.0009850200000000, -0.0043166100000000, 0.0000000000000000 ] - [ 0.0025551900000000, -0.0005550000000000, 0.0000000000000000 ] - [ 0.0025000500000000, 0.0091928400000000, 0.0000000000000000 ] - [ 0.0007174500000000, 0.0000551900000000, 0.0000000000000000 ] - [ -0.0009850200000000, -0.0043166100000000, 0.0000000000000000 ] - [ -0.0025551900000000, -0.0005550000000000, 0.0000000000000000 ] - [ -0.0016029100000000, 0.0044948800000000, -0.0000446700000000 ] - [ 0.0016029100000000, 0.0044948800000000, -0.0000446700000000 ] - [ -0.0016029100000000, 0.0044948800000000, 0.0000446700000000 ] - [ 0.0016029100000000, 0.0044948800000000, 0.0000446700000000 ] - [ -0.0041848100000000, -0.0062997300000000, 0.0000000000000000 ] - [ -0.0009088900000000, -0.0005998500000000, 0.0000000000000000 ] - [ 0.0005999400000000, -0.0007817000000000, 0.0000000000000000 ] - [ 0.0022784200000000, 0.0000352400000000, 0.0000000000000000 ] - [ 0.0041848100000000, -0.0062997300000000, 0.0000000000000000 ] - [ 0.0009088900000000, -0.0005998500000000, 0.0000000000000000 ] - [ -0.0005999400000000, -0.0007817000000000, 0.0000000000000000 ] - [ -0.0022784200000000, 0.0000352400000000, 0.0000000000000000 ] - [ 0.0007629700000000, -0.0033540000000000, -0.0000933900000000 ] - [ -0.0007629700000000, -0.0033540000000000, -0.0000933900000000 ] - [ 0.0007629700000000, -0.0033540000000000, 0.0000933900000000 ] - [ -0.0007629700000000, -0.0033540000000000, 0.0000933900000000 ] - [ 0.0000000000000000, 0.0372271400000000, -0.0288664900000000 ] - [ 0.0000000000000000, 0.0008992300000000, -0.0000787500000000 ] - [ 0.0000000000000000, 0.0372271400000000, 0.0288664900000000 ] - [ 0.0000000000000000, 0.0008992300000000, 0.0000787500000000 ] - [ 0.0000000000000000, 0.0171589200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0042646100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0007617500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0034845500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0028342200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0009586300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0024109500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016047400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0971272900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002957100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014232900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0010037900000000, 0.0000000000000000 ] - [ -0.0001136200000000, 0.0046059000000000, -0.0007383700000000 ] - [ -0.0011787700000000, 0.0018911200000000, -0.0010351100000000 ] - [ 0.0023069400000000, 0.0015084500000000, -0.0041307800000000 ] - [ 0.0004372400000000, -0.0012208800000000, -0.0010570000000000 ] - [ 0.0001136200000000, 0.0046059000000000, 0.0007383700000000 ] - [ 0.0011787700000000, 0.0018911200000000, 0.0010351100000000 ] - [ -0.0023069400000000, 0.0015084500000000, 0.0041307800000000 ] - [ -0.0004372400000000, -0.0012208800000000, 0.0010570000000000 ] - [ 0.0023069400000000, 0.0015084500000000, 0.0041307800000000 ] - [ 0.0004372400000000, -0.0012208800000000, 0.0010570000000000 ] - [ -0.0001136200000000, 0.0046059000000000, 0.0007383700000000 ] - [ -0.0011787700000000, 0.0018911200000000, 0.0010351100000000 ] - [ -0.0023069400000000, 0.0015084500000000, -0.0041307800000000 ] - [ -0.0004372400000000, -0.0012208800000000, -0.0010570000000000 ] - [ 0.0001136200000000, 0.0046059000000000, -0.0007383700000000 ] - [ 0.0011787700000000, 0.0018911200000000, -0.0010351100000000 ] - [ 0.0021649600000000, 0.0033342400000000, 0.0000000000000000 ] - [ -0.0021649600000000, 0.0033342400000000, 0.0000000000000000 ] - [ -0.0016039600000000, -0.0048501800000000, 0.0000000000000000 ] - [ 0.0016039600000000, -0.0048501800000000, 0.0000000000000000 ] - [ -0.0030737800000000, -0.0045232300000000, 0.0000000000000000 ] - [ 0.0030737800000000, -0.0045232300000000, 0.0000000000000000 ] - [ 0.0020242300000000, 0.0005806900000000, 0.0000000000000000 ] - [ -0.0020242300000000, 0.0005806900000000, 0.0000000000000000 ] - [ 0.0002879300000000, 0.0020138500000000, 0.0000000000000000 ] - [ -0.0002879300000000, 0.0020138500000000, 0.0000000000000000 ] - [ -0.0005655600000000, 0.0003206100000000, 0.0000000000000000 ] - [ 0.0005655600000000, 0.0003206100000000, 0.0000000000000000 ] - [ 0.0045790900000000, -0.0030272700000000, 0.0070994000000000 ] - [ -0.0010778900000000, 0.0010087100000000, -0.0010026900000000 ] - [ 0.0063432600000000, 0.0020153200000000, 0.0062356200000000 ] - [ 0.0007141200000000, -0.0017118200000000, -0.0010114200000000 ] - [ -0.0045790900000000, -0.0030272700000000, -0.0070994000000000 ] - [ 0.0010778900000000, 0.0010087100000000, 0.0010026900000000 ] - [ -0.0063432600000000, 0.0020153200000000, -0.0062356200000000 ] - [ -0.0007141200000000, -0.0017118200000000, 0.0010114200000000 ] - [ 0.0063432600000000, 0.0020153200000000, -0.0062356200000000 ] - [ 0.0007141200000000, -0.0017118200000000, 0.0010114200000000 ] - [ 0.0045790900000000, -0.0030272700000000, -0.0070994000000000 ] - [ -0.0010778900000000, 0.0010087100000000, 0.0010026900000000 ] - [ -0.0063432600000000, 0.0020153200000000, 0.0062356200000000 ] - [ -0.0007141200000000, -0.0017118200000000, -0.0010114200000000 ] - [ -0.0045790900000000, -0.0030272700000000, 0.0070994000000000 ] - [ 0.0010778900000000, 0.0010087100000000, -0.0010026900000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0052966700000000, 0.0027912200000000 ] - [ 0.0000000000000000, 0.0007492100000000, 0.0000633300000000 ] - [ 0.0000000000000000, 0.0052966700000000, -0.0027912200000000 ] - [ 0.0000000000000000, 0.0007492100000000, -0.0000633300000000 ] - [ -0.0004649600000000, -0.0085578200000000, 0.0000000000000000 ] - [ -0.0027186500000000, 0.0000868200000000, 0.0000000000000000 ] - [ 0.0024538200000000, 0.0041687800000000, 0.0000000000000000 ] - [ 0.0008852400000000, 0.0004137200000000, 0.0000000000000000 ] - [ 0.0004649600000000, -0.0085578200000000, 0.0000000000000000 ] - [ 0.0027186500000000, 0.0000868200000000, 0.0000000000000000 ] - [ -0.0024538200000000, 0.0041687800000000, 0.0000000000000000 ] - [ -0.0008852400000000, 0.0004137200000000, 0.0000000000000000 ] - [ 0.0015895300000000, -0.0045073800000000, 0.0000394400000000 ] - [ -0.0015895300000000, -0.0045073800000000, 0.0000394400000000 ] - [ 0.0015895300000000, -0.0045073800000000, -0.0000394400000000 ] - [ -0.0015895300000000, -0.0045073800000000, -0.0000394400000000 ] - [ 0.0007626500000000, 0.0064423600000000, 0.0000000000000000 ] - [ -0.0025315500000000, 0.0007403700000000, 0.0000000000000000 ] - [ 0.0028494200000000, 0.0006846700000000, 0.0000000000000000 ] - [ 0.0011561900000000, -0.0001697800000000, 0.0000000000000000 ] - [ -0.0007626500000000, 0.0064423600000000, 0.0000000000000000 ] - [ 0.0025315500000000, 0.0007403700000000, 0.0000000000000000 ] - [ -0.0028494200000000, 0.0006846700000000, 0.0000000000000000 ] - [ -0.0011561900000000, -0.0001697800000000, 0.0000000000000000 ] - [ -0.0007586700000000, 0.0033489600000000, 0.0000890600000000 ] - [ 0.0007586700000000, 0.0033489600000000, 0.0000890600000000 ] - [ -0.0007586700000000, 0.0033489600000000, -0.0000890600000000 ] - [ 0.0007586700000000, 0.0033489600000000, -0.0000890600000000 ] - [ 0.0000000000000000, -0.0370659700000000, 0.0295577300000000 ] - [ 0.0000000000000000, -0.0009000000000000, 0.0000783000000000 ] - [ 0.0000000000000000, -0.0370659700000000, -0.0295577300000000 ] - [ 0.0000000000000000, -0.0009000000000000, -0.0000783000000000 ] - [ 0.0000000000000000, -0.0091084400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0036006600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0070975500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0043802400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0055739100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0017904300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003208000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011437400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0974512100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010733600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000809400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003648500000000, 0.0000000000000000 ] - [ -0.0018498800000000, -0.0017055000000000, -0.0013306500000000 ] - [ -0.0007838100000000, 0.0010046400000000, -0.0010340700000000 ] - [ -0.0003433500000000, -0.0044010500000000, 0.0020296200000000 ] - [ 0.0015234100000000, -0.0016749600000000, -0.0010137900000000 ] - [ 0.0018498800000000, -0.0017055000000000, 0.0013306500000000 ] - [ 0.0007838100000000, 0.0010046400000000, 0.0010340700000000 ] - [ 0.0003433500000000, -0.0044010500000000, -0.0020296200000000 ] - [ -0.0015234100000000, -0.0016749600000000, 0.0010137900000000 ] - [ -0.0003433500000000, -0.0044010500000000, -0.0020296200000000 ] - [ 0.0015234100000000, -0.0016749600000000, 0.0010137900000000 ] - [ -0.0018498800000000, -0.0017055000000000, 0.0013306500000000 ] - [ -0.0007838100000000, 0.0010046400000000, 0.0010340700000000 ] - [ 0.0003433500000000, -0.0044010500000000, 0.0020296200000000 ] - [ -0.0015234100000000, -0.0016749600000000, -0.0010137900000000 ] - [ 0.0018498800000000, -0.0017055000000000, -0.0013306500000000 ] - [ 0.0007838100000000, 0.0010046400000000, -0.0010340700000000 ] - [ -0.0021659000000000, 0.0045338400000000, 0.0000000000000000 ] - [ 0.0021659000000000, 0.0045338400000000, 0.0000000000000000 ] - [ 0.0016173500000000, -0.0030133100000000, 0.0000000000000000 ] - [ -0.0016173500000000, -0.0030133100000000, 0.0000000000000000 ] - [ 0.0030609500000000, 0.0017480200000000, 0.0000000000000000 ] - [ -0.0030609500000000, 0.0017480200000000, 0.0000000000000000 ] - [ -0.0020266700000000, 0.0021725500000000, 0.0000000000000000 ] - [ 0.0020266700000000, 0.0021725500000000, 0.0000000000000000 ] - [ -0.0002887900000000, -0.0006423900000000, 0.0000000000000000 ] - [ 0.0002887900000000, -0.0006423900000000, 0.0000000000000000 ] - [ 0.0005666200000000, -0.0016935600000000, 0.0000000000000000 ] - [ -0.0005666200000000, -0.0016935600000000, 0.0000000000000000 ] - [ -0.0065517200000000, 0.0058317400000000, -0.0092068300000000 ] - [ -0.0008846100000000, 0.0018867200000000, -0.0010651200000000 ] - [ -0.0044465700000000, -0.0049369100000000, -0.0083874800000000 ] - [ 0.0012492100000000, -0.0011821700000000, -0.0010587200000000 ] - [ 0.0065517200000000, 0.0058317400000000, 0.0092068300000000 ] - [ 0.0008846100000000, 0.0018867200000000, 0.0010651200000000 ] - [ 0.0044465700000000, -0.0049369100000000, 0.0083874800000000 ] - [ -0.0012492100000000, -0.0011821700000000, 0.0010587200000000 ] - [ -0.0044465700000000, -0.0049369100000000, 0.0083874800000000 ] - [ 0.0012492100000000, -0.0011821700000000, 0.0010587200000000 ] - [ -0.0065517200000000, 0.0058317400000000, 0.0092068300000000 ] - [ -0.0008846100000000, 0.0018867200000000, 0.0010651200000000 ] - [ 0.0044465700000000, -0.0049369100000000, -0.0083874800000000 ] - [ -0.0012492100000000, -0.0011821700000000, -0.0010587200000000 ] - [ 0.0065517200000000, 0.0058317400000000, -0.0092068300000000 ] - [ 0.0008846100000000, 0.0018867200000000, -0.0010651200000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0002093600000000, 0.0000369200000000 ] - [ 0.0000000000000000, 0.0000029400000000, 0.0000002500000000 ] - [ 0.0000000000000000, 0.0002271700000000, 0.0000064100000000 ] - [ 0.0000000000000000, -0.0000016600000000, -0.0000012500000000 ] - [ -0.0017272800000000, 0.0000346000000000, 0.0162488000000000 ] - [ -0.0017275200000000, 0.0000701300000000, 0.0002164000000000 ] - [ 0.0017249400000000, -0.0000631600000000, -0.0064555400000000 ] - [ 0.0017232500000000, -0.0000684800000000, -0.0002474900000000 ] - [ 0.0017272800000000, 0.0000346000000000, 0.0162488000000000 ] - [ 0.0017275200000000, 0.0000701300000000, 0.0002164000000000 ] - [ -0.0017249400000000, -0.0000631600000000, -0.0064555400000000 ] - [ -0.0017232500000000, -0.0000684800000000, -0.0002474900000000 ] - [ 0.0057006300000000, 0.0011056600000000, 0.0003954700000000 ] - [ -0.0057006300000000, 0.0011056600000000, 0.0003954700000000 ] - [ -0.0056821400000000, -0.0010994800000000, 0.0003757400000000 ] - [ 0.0056821400000000, -0.0010994800000000, 0.0003757400000000 ] - [ -0.0017250000000000, 0.0000787000000000, 0.0068170400000000 ] - [ -0.0017240100000000, 0.0000718800000000, 0.0002558300000000 ] - [ 0.0017170400000000, -0.0000960900000000, -0.0118801400000000 ] - [ 0.0017263400000000, -0.0000730500000000, -0.0001942200000000 ] - [ 0.0017250000000000, 0.0000787000000000, 0.0068170400000000 ] - [ 0.0017240100000000, 0.0000718800000000, 0.0002558300000000 ] - [ -0.0017170400000000, -0.0000960900000000, -0.0118801400000000 ] - [ -0.0017263400000000, -0.0000730500000000, -0.0001942200000000 ] - [ 0.0005859900000000, 0.0000857900000000, 0.0000093000000000 ] - [ -0.0005859900000000, 0.0000857900000000, 0.0000093000000000 ] - [ -0.0005968200000000, -0.0000760800000000, 0.0000052600000000 ] - [ 0.0005968200000000, -0.0000760800000000, 0.0000052600000000 ] - [ 0.0000000000000000, -0.0271068800000000, 0.0890005500000000 ] - [ 0.0000000000000000, -0.0000891700000000, -0.0000163300000000 ] - [ 0.0000000000000000, 0.0242026800000000, 0.0825766100000000 ] - [ 0.0000000000000000, 0.0000868000000000, -0.0000174300000000 ] - [ 0.0000000000000000, 0.0038787000000000, -0.0029853500000000 ] - [ 0.0000000000000000, 0.0039245100000000, -0.0000827000000000 ] - [ 0.0000000000000000, -0.0039304900000000, 0.0007313500000000 ] - [ 0.0000000000000000, -0.0039265700000000, 0.0000854400000000 ] - [ 0.0000000000000000, -0.0013791100000000, -0.0008827500000000 ] - [ 0.0000000000000000, -0.0013704500000000, -0.0000883000000000 ] - [ 0.0000000000000000, 0.0013801400000000, 0.0015794800000000 ] - [ 0.0000000000000000, 0.0013703700000000, 0.0000906000000000 ] - [ 0.0000000000000000, 0.0034886300000000, -0.3003610500000000 ] - [ 0.0000000000000000, 0.0006827100000000, -0.0001062100000000 ] - [ 0.0000000000000000, -0.0006840600000000, 0.0154839700000000 ] - [ 0.0000000000000000, -0.0006820800000000, 0.0001532200000000 ] - [ -0.0012869400000000, 0.0007918300000000, -0.0009551100000000 ] - [ -0.0008673400000000, 0.0014718000000000, -0.0010526300000000 ] - [ 0.0005788300000000, -0.0018286000000000, -0.0010830100000000 ] - [ 0.0010983300000000, -0.0014256100000000, -0.0010296400000000 ] - [ 0.0006666300000000, 0.0021062600000000, 0.0011132600000000 ] - [ 0.0010890100000000, 0.0014311800000000, 0.0010171700000000 ] - [ -0.0013740200000000, -0.0010836200000000, 0.0009408400000000 ] - [ -0.0008602600000000, -0.0014794400000000, 0.0010379600000000 ] - [ 0.0013740200000000, -0.0010836200000000, 0.0009408400000000 ] - [ 0.0008602600000000, -0.0014794400000000, 0.0010379600000000 ] - [ -0.0006666300000000, 0.0021062600000000, 0.0011132600000000 ] - [ -0.0010890100000000, 0.0014311800000000, 0.0010171700000000 ] - [ -0.0005788300000000, -0.0018286000000000, -0.0010830100000000 ] - [ -0.0010983300000000, -0.0014256100000000, -0.0010296400000000 ] - [ 0.0012869400000000, 0.0007918300000000, -0.0009551100000000 ] - [ 0.0008673400000000, 0.0014718000000000, -0.0010526300000000 ] - [ -0.0000014100000000, 0.0039255700000000, -0.0019770900000000 ] - [ 0.0000014100000000, 0.0039255700000000, -0.0019770900000000 ] - [ -0.0000117800000000, -0.0039258700000000, 0.0040629200000000 ] - [ 0.0000117800000000, -0.0039258700000000, 0.0040629200000000 ] - [ 0.0000136800000000, -0.0013590600000000, -0.0022531600000000 ] - [ -0.0000136800000000, -0.0013590600000000, -0.0022531600000000 ] - [ -0.0000003600000000, 0.0013678100000000, 0.0019562000000000 ] - [ 0.0000003600000000, 0.0013678100000000, 0.0019562000000000 ] - [ 0.0000006000000000, 0.0006802800000000, -0.0004012800000000 ] - [ -0.0000006000000000, 0.0006802800000000, -0.0004012800000000 ] - [ 0.0000002400000000, -0.0006811200000000, 0.0003026300000000 ] - [ -0.0000002400000000, -0.0006811200000000, 0.0003026300000000 ] - [ 0.0170559400000000, 0.0101762500000000, 0.0214132700000000 ] - [ -0.0011093600000000, 0.0016313400000000, -0.0009679700000000 ] - [ 0.0050415600000000, 0.0050824500000000, 0.0017576500000000 ] - [ 0.0007281600000000, -0.0012638200000000, -0.0010880700000000 ] - [ 0.0185938900000000, -0.0070908500000000, 0.0231624100000000 ] - [ 0.0008469700000000, 0.0012748200000000, 0.0011038100000000 ] - [ 0.0031576500000000, -0.0080621700000000, 0.0038107200000000 ] - [ -0.0012294900000000, -0.0016422700000000, 0.0009809400000000 ] - [ -0.0031576500000000, -0.0080621700000000, 0.0038107200000000 ] - [ 0.0012294900000000, -0.0016422700000000, 0.0009809400000000 ] - [ -0.0185938900000000, -0.0070908500000000, 0.0231624100000000 ] - [ -0.0008469700000000, 0.0012748200000000, 0.0011038100000000 ] - [ -0.0050415600000000, 0.0050824500000000, 0.0017576500000000 ] - [ -0.0007281600000000, -0.0012638200000000, -0.0010880700000000 ] - [ -0.0170559400000000, 0.0101762500000000, 0.0214132700000000 ] - [ 0.0011093600000000, 0.0016313400000000, -0.0009679700000000 ]- atom: 45 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0080355800000000, 0.0131775300000000, 0.0017041000000000 ] - [ -0.0066689100000000, -0.0034633600000000, -0.0005303200000000 ] - [ 0.0024137600000000, 0.0041779500000000, -0.0010023700000000 ] - [ -0.0028769200000000, -0.0009031100000000, 0.0002335400000000 ] - [ -0.0028662100000000, 0.0012958900000000, 0.0005056700000000 ] - [ -0.0018742000000000, -0.0018137800000000, -0.0001918500000000 ] - [ 0.0169253700000000, 0.0030139500000000, 0.0008767800000000 ] - [ -0.0018739900000000, 0.0006930000000000, 0.0000586300000000 ] - [ 0.0054571500000000, -0.0007656100000000, -0.0004168700000000 ] - [ -0.0007754400000000, -0.0001986000000000, 0.0000255500000000 ] - [ -0.0067665900000000, -0.0035042200000000, -0.0002487900000000 ] - [ -0.0043071600000000, 0.0062370700000000, 0.0051635500000000 ] - [ 0.0034218600000000, 0.0010466100000000, -0.0005446400000000 ] - [ -0.0021822200000000, -0.0003532700000000, 0.0000288300000000 ] - [ 0.0027193400000000, 0.0002867300000000, 0.0005151000000000 ] - [ -0.0020495100000000, -0.0003609100000000, -0.0000354000000000 ] - [ 0.0132303100000000, -0.0011798300000000, 0.0032088200000000 ] - [ -0.0051382500000000, 0.0005446200000000, -0.0000559600000000 ] - [ 0.0000520000000000, 0.0011879000000000, -0.0004807600000000 ] - [ 0.0006567800000000, -0.0028673600000000, 0.0000459500000000 ] - [ -0.0025758300000000, -0.0021426300000000, 0.0002864500000000 ] - [ 0.0001129000000000, 0.0054331900000000, -0.0049708900000000 ] - [ 0.0037868400000000, -0.0010606800000000, -0.0000537100000000 ] - [ -0.0043554900000000, -0.0003064600000000, -0.0000307400000000 ] - [ 0.0814192700000000, 0.0463335500000000, 0.0071798500000000 ] - [ -0.0053441900000000, 0.0000514100000000, -0.0001068400000000 ] - [ 0.0061071000000000, -0.0011323200000000, -0.0016908700000000 ] - [ -0.0041016100000000, 0.0007658200000000, -0.0000362900000000 ] - [ -0.0005445900000000, -0.0031470500000000, -0.0001896200000000 ] - [ -0.0029142700000000, 0.0009745800000000, -0.0000035300000000 ] - [ 0.0007275100000000, -0.0023258800000000, -0.0001064200000000 ] - [ -0.0025046600000000, 0.0006127400000000, 0.0001283400000000 ] - [ -0.0013941300000000, 0.0005192900000000, -0.0015224600000000 ] - [ 0.0015633800000000, 0.0049471700000000, 0.0001986300000000 ] - [ 0.0127780500000000, -0.0005342900000000, 0.0137782200000000 ] - [ 0.0036936900000000, -0.0044528300000000, -0.0016431900000000 ] - [ 0.0055999600000000, -0.0000711700000000, -0.0087080100000000 ] - [ 0.0029879800000000, -0.0016368300000000, 0.0012549900000000 ] - [ -0.0011891000000000, -0.0023453300000000, 0.0019106000000000 ] - [ 0.0017164400000000, 0.0022995500000000, -0.0002993400000000 ] - [ -0.0003063900000000, 0.0015511000000000, -0.0003086900000000 ] - [ 0.0008965700000000, 0.0004908900000000, 0.0001102300000000 ] - [ -0.0000068000000000, 0.0006305300000000, 0.0004008100000000 ] - [ 0.0012117800000000, -0.0012296600000000, -0.0001182300000000 ] - [ -0.1272770100000000, -0.0811269800000000, -0.0331466800000000 ] - [ 0.0013804300000000, 0.0017757400000000, -0.0009223300000000 ] - [ 0.0020735800000000, -0.0017408300000000, -0.0010582400000000 ] - [ 0.0019641300000000, 0.0000488500000000, -0.0014835600000000 ] - [ 0.0037648700000000, 0.0006417400000000, 0.0015183900000000 ] - [ 0.0017661600000000, 0.0007344200000000, 0.0017265400000000 ] - [ -0.0097754900000000, -0.0017760700000000, 0.0010594200000000 ] - [ 0.0013706900000000, -0.0015312900000000, 0.0010634000000000 ] - [ 0.0047238000000000, -0.0029905400000000, 0.0006917300000000 ] - [ 0.0032966300000000, 0.0031889900000000, 0.0016905500000000 ] - [ -0.0068298400000000, -0.0015921900000000, 0.0017490000000000 ] - [ 0.0012882500000000, 0.0018692900000000, 0.0008730300000000 ] - [ -0.0046518100000000, -0.0004832100000000, -0.0013411500000000 ] - [ 0.0006520100000000, -0.0017110300000000, -0.0009643300000000 ] - [ 0.0040187000000000, 0.0014322200000000, -0.0012040300000000 ] - [ 0.0189609600000000, 0.0018083200000000, 0.0006665400000000 ] - [ -0.0036691200000000, 0.0025941600000000, 0.0014596000000000 ] - [ 0.0023062000000000, 0.0043328900000000, -0.0000486900000000 ] - [ -0.0016481000000000, -0.0035669900000000, 0.0001768000000000 ] - [ 0.0015111900000000, -0.0039159300000000, 0.0000523200000000 ] - [ -0.0017201800000000, -0.0014728400000000, -0.0001608600000000 ] - [ 0.0016034100000000, -0.0013519600000000, -0.0000645200000000 ] - [ -0.0038791800000000, -0.0010580500000000, -0.0018755200000000 ] - [ 0.0027841900000000, 0.0018364100000000, 0.0000594200000000 ] - [ 0.0017951500000000, 0.0062392000000000, 0.0177156300000000 ] - [ 0.0016200700000000, 0.0005931600000000, -0.0001324300000000 ] - [ -0.0004701200000000, 0.0046809000000000, -0.0040629900000000 ] - [ 0.0013699700000000, -0.0009572300000000, 0.0002528800000000 ] - [ -0.0007891300000000, 0.0014435100000000, -0.0010268100000000 ] - [ -0.0007795300000000, 0.0016911800000000, -0.0009611800000000 ] - [ 0.0007566400000000, 0.0011585800000000, 0.0010233900000000 ] - [ 0.0023994400000000, -0.0013534400000000, -0.0011398100000000 ] - [ -0.0007113800000000, 0.0025848700000000, 0.0008856600000000 ] - [ 0.0021837000000000, 0.0012363200000000, 0.0010864300000000 ] - [ -0.0001053100000000, -0.0004908100000000, 0.0009034500000000 ] - [ -0.0000911800000000, -0.0038730100000000, 0.0011294200000000 ] - [ 0.0002234100000000, 0.0070348700000000, 0.0001053800000000 ] - [ 0.0025381600000000, -0.0013481600000000, 0.0011249100000000 ] - [ -0.0007491700000000, 0.0014499700000000, 0.0010137500000000 ] - [ -0.0007407100000000, 0.0018782700000000, 0.0009312000000000 ] - [ -0.0003390600000000, -0.0004916100000000, -0.0009097300000000 ] - [ -0.0003282700000000, -0.0029625000000000, -0.0011152100000000 ] - [ -0.0008249500000000, 0.0038563200000000, -0.0005790000000000 ] - [ 0.0022017800000000, 0.0012085700000000, -0.0010805800000000 ]- atom: 45 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0084486000000000, -0.0133648000000000, -0.0017516300000000 ] - [ 0.0066975700000000, 0.0034904800000000, 0.0005340000000000 ] - [ -0.0023898800000000, -0.0041741100000000, 0.0010073100000000 ] - [ 0.0028724800000000, 0.0009063400000000, -0.0002343700000000 ] - [ -0.0005558600000000, -0.0011385800000000, -0.0005004200000000 ] - [ -0.0015713600000000, 0.0019625700000000, 0.0001963300000000 ] - [ -0.0135642200000000, -0.0031705300000000, -0.0008591200000000 ] - [ 0.0053117400000000, -0.0008380400000000, -0.0000606900000000 ] - [ -0.0020076500000000, 0.0009020700000000, 0.0003876600000000 ] - [ 0.0042079700000000, 0.0003424200000000, -0.0000235100000000 ] - [ 0.0033421600000000, 0.0033436100000000, 0.0002450800000000 ] - [ 0.0008622400000000, -0.0064259200000000, -0.0052110700000000 ] - [ -0.0034467800000000, -0.0010282300000000, 0.0005446000000000 ] - [ 0.0021912600000000, 0.0003537400000000, -0.0000281400000000 ] - [ -0.0027425600000000, -0.0002732200000000, -0.0005149600000000 ] - [ 0.0020569900000000, 0.0003605300000000, 0.0000342600000000 ] - [ -0.0166325600000000, 0.0013046700000000, -0.0032030300000000 ] - [ 0.0017114500000000, -0.0004145800000000, 0.0000590700000000 ] - [ 0.0033841800000000, -0.0013093400000000, 0.0004755700000000 ] - [ 0.0027611600000000, 0.0027432100000000, -0.0000496000000000 ] - [ 0.0060053300000000, 0.0022602700000000, -0.0002834300000000 ] - [ 0.0032899000000000, -0.0053297800000000, 0.0050128900000000 ] - [ -0.0072092900000000, 0.0009258800000000, 0.0000804000000000 ] - [ 0.0009254500000000, 0.0001754100000000, 0.0000276700000000 ] - [ -0.0848067900000000, -0.0500606700000000, -0.0077994100000000 ] - [ 0.0053336800000000, -0.0000580600000000, 0.0001058200000000 ] - [ -0.0061464000000000, 0.0011155600000000, 0.0016861000000000 ] - [ 0.0041038200000000, -0.0007644300000000, 0.0000361500000000 ] - [ 0.0005872900000000, 0.0031667400000000, 0.0001875900000000 ] - [ 0.0029098000000000, -0.0009794700000000, 0.0000039300000000 ] - [ -0.0006794100000000, 0.0023508600000000, 0.0001116700000000 ] - [ 0.0024980600000000, -0.0006151700000000, -0.0001289500000000 ] - [ 0.0013762600000000, 0.0073312500000000, 0.0015073000000000 ] - [ -0.0015601400000000, 0.0029195400000000, -0.0002027200000000 ] - [ -0.0126632900000000, -0.0072902400000000, -0.0135780800000000 ] - [ -0.0037041100000000, -0.0034184400000000, 0.0016596400000000 ] - [ -0.0055782800000000, -0.0026616600000000, 0.0086016100000000 ] - [ -0.0029937400000000, -0.0011172400000000, -0.0012678100000000 ] - [ 0.0011731000000000, 0.0050824700000000, -0.0018892400000000 ] - [ -0.0017142200000000, 0.0004508700000000, 0.0003044100000000 ] - [ 0.0002939700000000, -0.0001938900000000, 0.0003116300000000 ] - [ -0.0008943900000000, 0.0008771800000000, -0.0001114000000000 ] - [ -0.0000241800000000, -0.0020110400000000, -0.0003943600000000 ] - [ -0.0012113900000000, -0.0001350100000000, 0.0001199300000000 ] - [ 0.1284578800000000, 0.0879204600000000, 0.0317529700000000 ] - [ -0.0033539500000000, 0.0011112100000000, -0.0011458600000000 ] - [ -0.0001017100000000, -0.0011460600000000, -0.0010127200000000 ] - [ 0.0000102700000000, -0.0029383200000000, -0.0005882300000000 ] - [ -0.0017886600000000, 0.0022439400000000, 0.0005503800000000 ] - [ 0.0002130900000000, 0.0021501000000000, 0.0003476900000000 ] - [ 0.0078558600000000, -0.0009845000000000, 0.0010345600000000 ] - [ -0.0033440300000000, -0.0013567000000000, 0.0010078400000000 ] - [ -0.0027134700000000, 0.0000836300000000, 0.0013720500000000 ] - [ -0.0012939000000000, -0.0060752200000000, 0.0003777600000000 ] - [ 0.0048755300000000, 0.0045031600000000, 0.0002917100000000 ] - [ -0.0032613800000000, 0.0010166600000000, 0.0011988800000000 ] - [ 0.0026826800000000, -0.0024034800000000, -0.0007237300000000 ] - [ -0.0026253400000000, -0.0011750400000000, -0.0011042600000000 ] - [ -0.0020383300000000, 0.0014639400000000, -0.0008623600000000 ] - [ -0.0173805500000000, 0.0011219100000000, -0.0027545200000000 ] - [ 0.0037087100000000, 0.0052774800000000, -0.0014536000000000 ] - [ -0.0023092700000000, 0.0035466100000000, 0.0000473600000000 ] - [ 0.0016567200000000, -0.0043169500000000, -0.0001777800000000 ] - [ -0.0015151600000000, -0.0039621300000000, -0.0000518300000000 ] - [ 0.0017308900000000, -0.0012905700000000, 0.0001627300000000 ] - [ -0.0016065100000000, -0.0014084600000000, 0.0000638900000000 ] - [ 0.0039224000000000, 0.0038151900000000, 0.0018698700000000 ] - [ -0.0027880700000000, 0.0009244000000000, -0.0000575900000000 ] - [ -0.0017718800000000, -0.0049021400000000, -0.0179311900000000 ] - [ -0.0016201300000000, 0.0007774200000000, 0.0001299900000000 ] - [ 0.0004951100000000, -0.0060996700000000, 0.0041360100000000 ] - [ -0.0013693400000000, -0.0004129200000000, -0.0002483600000000 ] - [ -0.0011962100000000, 0.0014317800000000, -0.0010414000000000 ] - [ -0.0011866100000000, 0.0011943300000000, -0.0011059800000000 ] - [ 0.0012010000000000, -0.0041014000000000, -0.0030899900000000 ] - [ -0.0004252400000000, -0.0015287900000000, -0.0009305500000000 ] - [ 0.0026830600000000, 0.0002874500000000, 0.0011879300000000 ] - [ -0.0002093300000000, 0.0016470200000000, 0.0009832300000000 ] - [ -0.0018890600000000, -0.0023815200000000, 0.0011707900000000 ] - [ -0.0018751500000000, 0.0010027600000000, 0.0009401500000000 ] - [ 0.0016725400000000, -0.0099307300000000, 0.0019617600000000 ] - [ -0.0005644900000000, -0.0015332800000000, 0.0009441700000000 ] - [ -0.0012352000000000, 0.0014252600000000, 0.0010583300000000 ] - [ -0.0012266300000000, 0.0010051100000000, 0.0011395400000000 ] - [ -0.0016501400000000, -0.0023833000000000, -0.0011611300000000 ] - [ -0.0016394500000000, 0.0000858600000000, -0.0009518300000000 ] - [ 0.0027921100000000, -0.0009715700000000, -0.0014940900000000 ] - [ -0.0002266500000000, 0.0016738600000000, -0.0009913100000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0100513000000000, 0.0094759300000000, 0.0001355100000000 ] - [ -0.0015553700000000, 0.0006636600000000, 0.0000133700000000 ] - [ 0.0011368600000000, 0.0039264600000000, -0.0004390500000000 ] - [ -0.0012212500000000, 0.0006203600000000, 0.0000120900000000 ] - [ -0.0011525000000000, -0.0018977100000000, -0.0003525100000000 ] - [ -0.0026351900000000, -0.0022189800000000, -0.0004488200000000 ] - [ 0.0065521800000000, 0.0225490600000000, 0.0100970600000000 ] - [ 0.0010979800000000, 0.0004342700000000, 0.0000490800000000 ] - [ 0.0041890000000000, -0.0078862300000000, -0.0064634600000000 ] - [ 0.0011345700000000, -0.0004802200000000, -0.0000606900000000 ] - [ -0.0043411200000000, 0.0006622400000000, -0.0000037800000000 ] - [ 0.0019928900000000, 0.0032407500000000, 0.0000994600000000 ] - [ 0.0029753700000000, -0.0065671500000000, 0.0005821800000000 ] - [ -0.0010262000000000, -0.0008383000000000, -0.0000316500000000 ] - [ 0.0019957300000000, -0.0045133300000000, -0.0006027300000000 ] - [ -0.0008905300000000, -0.0006869600000000, 0.0000134900000000 ] - [ -0.0002498900000000, 0.0101839800000000, 0.0004234900000000 ] - [ -0.0023596200000000, 0.0005950600000000, -0.0000404500000000 ] - [ 0.0025376100000000, -0.0015589500000000, 0.0003315400000000 ] - [ -0.0003512400000000, -0.0034208600000000, 0.0003120300000000 ] - [ 0.0001064800000000, 0.0012582800000000, 0.0000695800000000 ] - [ 0.0038870800000000, 0.0040742400000000, 0.0004177100000000 ] - [ 0.0003055700000000, -0.0077467800000000, 0.0057590300000000 ] - [ -0.0023265800000000, -0.0005441800000000, 0.0000576500000000 ] - [ 0.0468830000000000, 0.0691712500000000, 0.0084494900000000 ] - [ 0.0000026500000000, 0.0011239500000000, 0.0000467300000000 ] - [ 0.0020979300000000, 0.0043148200000000, 0.0014542000000000 ] - [ -0.0007095600000000, 0.0009235300000000, 0.0000085400000000 ] - [ -0.0047462200000000, -0.0078388200000000, -0.0005353700000000 ] - [ -0.0001084300000000, -0.0008966000000000, 0.0000505000000000 ] - [ -0.0029859600000000, -0.0055480300000000, -0.0005125600000000 ] - [ -0.0000014600000000, -0.0008942800000000, -0.0000582100000000 ] - [ -0.0026112000000000, 0.0042145600000000, 0.0021542400000000 ] - [ 0.0009008400000000, 0.0041403800000000, 0.0000960500000000 ] - [ 0.0046151600000000, -0.0115894600000000, 0.0016583200000000 ] - [ 0.0001965000000000, -0.0048298500000000, -0.0001669300000000 ] - [ 0.0022400900000000, -0.0061979200000000, -0.0001716100000000 ] - [ 0.0002103700000000, -0.0020014000000000, 0.0001323400000000 ] - [ -0.0024036100000000, 0.0014303000000000, -0.0020938300000000 ] - [ 0.0009124000000000, 0.0013980200000000, -0.0001151700000000 ] - [ 0.0003933200000000, 0.0038549900000000, -0.0006648300000000 ] - [ 0.0001919300000000, 0.0011344500000000, 0.0000204300000000 ] - [ 0.0027733600000000, 0.0022617200000000, 0.0003788200000000 ] - [ -0.0000589600000000, -0.0004675300000000, -0.0000270800000000 ] - [ -0.0841663000000000, -0.1458788300000000, -0.0341795000000000 ] - [ -0.0006522600000000, 0.0012377700000000, -0.0010282600000000 ] - [ 0.0006914700000000, -0.0016528500000000, -0.0009646500000000 ] - [ 0.0024793100000000, -0.0007219400000000, -0.0022256100000000 ] - [ 0.0017852200000000, 0.0006213200000000, 0.0012768500000000 ] - [ 0.0016966800000000, -0.0005360600000000, 0.0021004900000000 ] - [ -0.0005696100000000, 0.0327509200000000, 0.0081800300000000 ] - [ -0.0008979000000000, -0.0014739800000000, 0.0010132600000000 ] - [ -0.0005541200000000, -0.0008803300000000, 0.0011509600000000 ] - [ 0.0056209700000000, 0.0005254200000000, 0.0013389500000000 ] - [ -0.0040413600000000, -0.0049787800000000, 0.0018853000000000 ] - [ -0.0005579900000000, 0.0012770700000000, 0.0010325700000000 ] - [ -0.0019509100000000, -0.0019408600000000, -0.0008763800000000 ] - [ -0.0007172600000000, -0.0014883700000000, -0.0010334300000000 ] - [ 0.0010004700000000, 0.0000985500000000, -0.0013567000000000 ] - [ 0.0006846900000000, -0.0037333700000000, -0.0014074600000000 ] - [ -0.0042152800000000, 0.0060375200000000, -0.0020834400000000 ] - [ 0.0008044600000000, 0.0039110400000000, -0.0000463300000000 ] - [ 0.0002153000000000, -0.0001854600000000, -0.0004588100000000 ] - [ 0.0001421400000000, -0.0033105000000000, -0.0000385700000000 ] - [ 0.0004254700000000, 0.0019043100000000, 0.0006178900000000 ] - [ 0.0001509000000000, -0.0008505500000000, 0.0000339300000000 ] - [ -0.0059197600000000, 0.0059106700000000, 0.0026417200000000 ] - [ 0.0008348300000000, 0.0014676800000000, 0.0000166100000000 ] - [ 0.0040732100000000, -0.0036826800000000, 0.0086693600000000 ] - [ 0.0002865600000000, 0.0002543600000000, 0.0001784100000000 ] - [ 0.0046065100000000, 0.0027672200000000, -0.0065265200000000 ] - [ 0.0000845200000000, -0.0009561700000000, -0.0001897500000000 ] - [ -0.0007321400000000, 0.0025989200000000, -0.0010502800000000 ] - [ -0.0009834200000000, 0.0025956700000000, -0.0008426800000000 ] - [ 0.0036157700000000, 0.0055703600000000, 0.0024150300000000 ] - [ 0.0010742900000000, -0.0014379800000000, -0.0010389100000000 ] - [ -0.0001614000000000, 0.0056143700000000, 0.0011869800000000 ] - [ 0.0011921500000000, 0.0016609900000000, 0.0010394400000000 ] - [ 0.0014617200000000, -0.0017095400000000, 0.0008637700000000 ] - [ -0.0019329700000000, -0.0017106700000000, 0.0009413600000000 ] - [ 0.0095264300000000, 0.0164823100000000, -0.0008824800000000 ] - [ 0.0010802100000000, -0.0014464400000000, 0.0010341900000000 ] - [ -0.0005454000000000, 0.0025514600000000, 0.0010246600000000 ] - [ -0.0009779300000000, 0.0025501500000000, 0.0008479200000000 ] - [ 0.0005427000000000, -0.0015664800000000, -0.0007960900000000 ] - [ -0.0019361700000000, -0.0015655300000000, -0.0009511600000000 ] - [ -0.0014288900000000, 0.0086122300000000, -0.0005095600000000 ] - [ 0.0012198300000000, 0.0016783000000000, -0.0010372800000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0098558000000000, -0.0096584700000000, -0.0001509100000000 ] - [ 0.0015320300000000, -0.0006923300000000, -0.0000170800000000 ] - [ -0.0011372500000000, -0.0039547300000000, 0.0004370000000000 ] - [ 0.0012154800000000, -0.0006311800000000, -0.0000107000000000 ] - [ -0.0023023600000000, 0.0020256400000000, 0.0003501200000000 ] - [ -0.0007882200000000, 0.0023481700000000, 0.0004537100000000 ] - [ -0.0027997300000000, -0.0220371000000000, -0.0091995800000000 ] - [ 0.0023345900000000, -0.0005659100000000, -0.0000493200000000 ] - [ -0.0007590300000000, 0.0080303700000000, 0.0065142000000000 ] - [ 0.0023034700000000, 0.0006153800000000, 0.0000598800000000 ] - [ 0.0009033700000000, -0.0007766000000000, 0.0000017500000000 ] - [ -0.0054183900000000, -0.0033258400000000, -0.0000724100000000 ] - [ -0.0029450200000000, 0.0065577700000000, -0.0005743600000000 ] - [ 0.0010156300000000, 0.0008394500000000, 0.0000315700000000 ] - [ -0.0019796500000000, 0.0045112600000000, 0.0005953100000000 ] - [ 0.0008818000000000, 0.0006896400000000, -0.0000138500000000 ] - [ -0.0031250000000000, -0.0098399300000000, -0.0007773200000000 ] - [ -0.0010874400000000, -0.0004496500000000, 0.0000414600000000 ] - [ 0.0008929500000000, 0.0014090800000000, -0.0003300400000000 ] - [ 0.0038068700000000, 0.0032731500000000, -0.0003162400000000 ] - [ 0.0033401800000000, -0.0010954500000000, -0.0000666600000000 ] - [ -0.0004445800000000, -0.0038886100000000, -0.0004437000000000 ] - [ -0.0037504800000000, 0.0076081800000000, -0.0058049800000000 ] - [ -0.0011162000000000, 0.0004000600000000, -0.0000575300000000 ] - [ -0.0501998400000000, -0.0714359200000000, -0.0089384000000000 ] - [ -0.0000045900000000, -0.0011253500000000, -0.0000448200000000 ] - [ -0.0020808500000000, -0.0043644800000000, -0.0015108000000000 ] - [ 0.0007050900000000, -0.0009316800000000, -0.0000089100000000 ] - [ 0.0047122300000000, 0.0078334900000000, 0.0005251000000000 ] - [ 0.0001089100000000, 0.0009048400000000, -0.0000504100000000 ] - [ 0.0029637400000000, 0.0055487000000000, 0.0005173500000000 ] - [ 0.0000048100000000, 0.0009001500000000, 0.0000591700000000 ] - [ 0.0026288200000000, 0.0036712100000000, -0.0021586500000000 ] - [ -0.0009033500000000, 0.0037315900000000, -0.0000963700000000 ] - [ -0.0046898900000000, 0.0036510800000000, -0.0017215200000000 ] - [ -0.0001837400000000, -0.0030390600000000, 0.0001567400000000 ] - [ -0.0022849100000000, 0.0034316100000000, 0.0002103600000000 ] - [ -0.0002009800000000, -0.0007488600000000, -0.0001249000000000 ] - [ 0.0024195000000000, 0.0013325800000000, 0.0020969000000000 ] - [ -0.0009144000000000, 0.0013592700000000, 0.0001150600000000 ] - [ -0.0003776000000000, -0.0024717100000000, 0.0006494800000000 ] - [ -0.0001931300000000, 0.0002335100000000, -0.0000200300000000 ] - [ -0.0027610600000000, -0.0036329800000000, -0.0003659600000000 ] - [ 0.0000591900000000, -0.0009070700000000, 0.0000267600000000 ] - [ 0.0848858200000000, 0.1507504500000000, 0.0320900500000000 ] - [ -0.0013077400000000, 0.0016574900000000, -0.0010395000000000 ] - [ 0.0012760100000000, -0.0012354300000000, -0.0011071400000000 ] - [ -0.0005173000000000, -0.0021603900000000, 0.0001646100000000 ] - [ 0.0001728200000000, 0.0022740400000000, 0.0007905600000000 ] - [ 0.0002710800000000, 0.0034253000000000, -0.0000204200000000 ] - [ -0.0013522800000000, -0.0363714700000000, -0.0062694300000000 ] - [ -0.0010629200000000, -0.0014178400000000, 0.0010580800000000 ] - [ 0.0025106800000000, -0.0020055400000000, 0.0009199700000000 ] - [ -0.0036525300000000, -0.0033863900000000, 0.0007313900000000 ] - [ 0.0020640200000000, 0.0078468900000000, 0.0001745500000000 ] - [ -0.0014019300000000, 0.0016189300000000, 0.0010375400000000 ] - [ -0.0000204900000000, -0.0009337000000000, -0.0011901100000000 ] - [ -0.0012439000000000, -0.0014048500000000, -0.0010352100000000 ] - [ 0.0009598000000000, 0.0027941700000000, -0.0007138700000000 ] - [ 0.0013614600000000, 0.0066540700000000, -0.0006549400000000 ] - [ 0.0041986100000000, 0.0018187900000000, 0.0020678900000000 ] - [ -0.0008014200000000, 0.0039476200000000, 0.0000453300000000 ] - [ -0.0002278500000000, -0.0076756800000000, 0.0004630600000000 ] - [ -0.0001370200000000, -0.0045532300000000, 0.0000384000000000 ] - [ -0.0004416200000000, -0.0046568300000000, -0.0006228900000000 ] - [ -0.0001450600000000, -0.0018983000000000, -0.0000339700000000 ] - [ 0.0058644000000000, -0.0031377800000000, -0.0026133800000000 ] - [ -0.0008337500000000, 0.0012759400000000, -0.0000160300000000 ] - [ -0.0040428800000000, 0.0051600900000000, -0.0085953600000000 ] - [ -0.0002857400000000, 0.0011169700000000, -0.0001780000000000 ] - [ -0.0046621200000000, -0.0041694400000000, 0.0066179800000000 ] - [ -0.0000823200000000, -0.0004114400000000, 0.0001886400000000 ] - [ -0.0012196600000000, 0.0003015700000000, -0.0010170400000000 ] - [ -0.0009865400000000, 0.0002979100000000, -0.0012265500000000 ] - [ -0.0016547100000000, -0.0084449700000000, -0.0044062500000000 ] - [ 0.0008897300000000, -0.0014599600000000, -0.0010322000000000 ] - [ 0.0021258900000000, -0.0027226700000000, 0.0008733100000000 ] - [ 0.0007712500000000, 0.0012344600000000, 0.0010296400000000 ] - [ -0.0034029400000000, -0.0011998500000000, 0.0012086200000000 ] - [ -0.0000331200000000, -0.0011999000000000, 0.0011283600000000 ] - [ -0.0074496000000000, -0.0191371500000000, 0.0029008100000000 ] - [ 0.0008851000000000, -0.0014509000000000, 0.0010347800000000 ] - [ -0.0014083600000000, 0.0003474300000000, 0.0010447900000000 ] - [ -0.0009925800000000, 0.0003453000000000, 0.0012238100000000 ] - [ -0.0024957400000000, -0.0013385100000000, -0.0012717500000000 ] - [ -0.0000330800000000, -0.0013383200000000, -0.0011163500000000 ] - [ 0.0033892900000000, -0.0057070600000000, -0.0015541200000000 ] - [ 0.0007441000000000, 0.0012168900000000, -0.0010341400000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022853100000000, -0.0007025400000000, 0.0117336200000000 ] - [ 0.0000585500000000, 0.0002768700000000, 0.0002848100000000 ] - [ -0.0006551800000000, 0.0009396900000000, -0.0058246500000000 ] - [ -0.0005016500000000, -0.0000620600000000, -0.0003080700000000 ] - [ -0.0013865400000000, -0.0003151600000000, -0.0000957900000000 ] - [ -0.0021390700000000, -0.0003911300000000, 0.0001000100000000 ] - [ 0.0053227100000000, 0.0129124300000000, 0.0202285500000000 ] - [ 0.0014373300000000, 0.0000268900000000, -0.0000045600000000 ] - [ 0.0021705800000000, -0.0014058800000000, -0.0013574200000000 ] - [ 0.0015911900000000, 0.0000150500000000, -0.0000050900000000 ] - [ -0.0050740800000000, -0.0016926800000000, 0.0001801200000000 ] - [ 0.0013850900000000, 0.0002876200000000, -0.0007960300000000 ] - [ -0.0000128000000000, -0.0001919500000000, 0.0030739300000000 ] - [ -0.0001497800000000, -0.0000427100000000, 0.0003461600000000 ] - [ 0.0000871600000000, -0.0001773700000000, -0.0030344000000000 ] - [ -0.0001705600000000, -0.0000401200000000, -0.0003483900000000 ] - [ -0.0002066100000000, 0.0055726400000000, 0.0090970700000000 ] - [ -0.0018208300000000, 0.0000606200000000, -0.0000072400000000 ] - [ 0.0014433900000000, -0.0000572200000000, 0.0000764500000000 ] - [ 0.0031600800000000, 0.0008519100000000, 0.0001027100000000 ] - [ 0.0039430300000000, 0.0015463200000000, -0.0000376700000000 ] - [ -0.0023209700000000, 0.0015027000000000, 0.0004737400000000 ] - [ -0.0026936000000000, 0.0014627500000000, 0.0012082300000000 ] - [ -0.0018073400000000, -0.0001022900000000, 0.0000057000000000 ] - [ 0.0093966800000000, 0.0107376400000000, 0.0254836600000000 ] - [ -0.0000331700000000, 0.0002417200000000, 0.0002088300000000 ] - [ 0.0041362300000000, -0.0020698800000000, -0.0160839300000000 ] - [ -0.0002777000000000, 0.0002098000000000, -0.0001852300000000 ] - [ 0.0006784600000000, -0.0004759500000000, 0.0017927100000000 ] - [ -0.0001370900000000, 0.0001421500000000, 0.0001382100000000 ] - [ 0.0007556300000000, -0.0004113200000000, -0.0014471500000000 ] - [ -0.0001782600000000, 0.0001424700000000, -0.0001445900000000 ] - [ -0.0004419500000000, 0.0045342100000000, 0.0004117900000000 ] - [ 0.0001598700000000, 0.0039829200000000, -0.0000307300000000 ] - [ 0.0137363200000000, -0.0043640900000000, 0.0050019700000000 ] - [ 0.0000567100000000, -0.0042478100000000, 0.0001518500000000 ] - [ -0.0087858000000000, -0.0007070300000000, 0.0048317200000000 ] - [ 0.0004380800000000, -0.0011812600000000, -0.0002176300000000 ] - [ 0.0002736300000000, 0.0006274800000000, -0.0003846800000000 ] - [ -0.0000851900000000, 0.0014897800000000, 0.0000615400000000 ] - [ -0.0000970300000000, 0.0009923500000000, 0.0000820800000000 ] - [ 0.0000618100000000, 0.0006876100000000, -0.0000169600000000 ] - [ 0.0022440900000000, 0.0024156600000000, -0.0000788600000000 ] - [ -0.0000005600000000, -0.0006668600000000, 0.0000036400000000 ] - [ -0.0337884800000000, -0.0326619300000000, -0.0970815400000000 ] - [ -0.0008697400000000, 0.0014481900000000, -0.0010855500000000 ] - [ 0.0010089300000000, -0.0015150200000000, -0.0008404900000000 ] - [ 0.0014302700000000, -0.0002541800000000, 0.0010374800000000 ] - [ 0.0014743100000000, 0.0011963500000000, 0.0022701700000000 ] - [ 0.0016613300000000, 0.0003856600000000, 0.0048071800000000 ] - [ -0.0010013200000000, 0.0058731400000000, -0.0045832600000000 ] - [ -0.0010116000000000, -0.0014645700000000, 0.0009731200000000 ] - [ 0.0006364900000000, -0.0013238800000000, 0.0009289200000000 ] - [ 0.0016600200000000, -0.0011239000000000, 0.0000311500000000 ] - [ -0.0017215500000000, 0.0005683600000000, 0.0130582700000000 ] - [ -0.0008184100000000, 0.0014457800000000, 0.0010992900000000 ] - [ -0.0012949300000000, -0.0016112800000000, 0.0010119800000000 ] - [ -0.0009134400000000, -0.0014443000000000, -0.0009938500000000 ] - [ 0.0011561700000000, 0.0011152700000000, -0.0020730500000000 ] - [ -0.0006741300000000, 0.0010619700000000, -0.0054218300000000 ] - [ 0.0029355700000000, -0.0001069100000000, 0.0007870600000000 ] - [ -0.0003460900000000, 0.0034836100000000, 0.0000177600000000 ] - [ 0.0001104000000000, -0.0039733200000000, -0.0001096400000000 ] - [ 0.0001192400000000, -0.0039225100000000, -0.0000075000000000 ] - [ 0.0001109400000000, -0.0013408700000000, 0.0001284200000000 ] - [ 0.0000040300000000, -0.0013135700000000, 0.0000125100000000 ] - [ -0.0040258800000000, 0.0056241200000000, 0.0008273400000000 ] - [ 0.0008899600000000, 0.0017840200000000, 0.0000092800000000 ] - [ 0.0150165400000000, 0.0087862900000000, 0.0221630400000000 ] - [ -0.0000388900000000, 0.0007174500000000, 0.0000694000000000 ] - [ -0.0046256600000000, -0.0080182500000000, 0.0027612700000000 ] - [ 0.0000725100000000, -0.0007130700000000, -0.0000549800000000 ] - [ -0.0009106500000000, 0.0016402000000000, -0.0013157700000000 ] - [ -0.0009776400000000, 0.0014290500000000, -0.0013144300000000 ] - [ -0.0010556200000000, -0.0048101600000000, 0.0101574000000000 ] - [ 0.0010906400000000, -0.0014402300000000, -0.0009524800000000 ] - [ 0.0008293000000000, 0.0013020300000000, 0.0013570900000000 ] - [ 0.0010380600000000, 0.0014388800000000, 0.0010759600000000 ] - [ -0.0010762800000000, -0.0015355600000000, 0.0002853300000000 ] - [ -0.0008527700000000, -0.0016208300000000, 0.0002887400000000 ] - [ 0.0000496300000000, -0.0033255500000000, -0.0044449300000000 ] - [ 0.0010776200000000, -0.0014433600000000, 0.0009536100000000 ] - [ -0.0008788700000000, 0.0016354700000000, 0.0013056500000000 ] - [ -0.0009641800000000, 0.0014556100000000, 0.0013040400000000 ] - [ -0.0010593200000000, -0.0015257800000000, -0.0003053900000000 ] - [ -0.0008636900000000, -0.0016819600000000, -0.0003083600000000 ] - [ 0.0005196100000000, 0.0019835300000000, -0.0014197300000000 ] - [ 0.0010313500000000, 0.0014420200000000, -0.0010787300000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0021620900000000, 0.0007078600000000, -0.0117580700000000 ] - [ -0.0000940600000000, -0.0002940100000000, -0.0002902900000000 ] - [ 0.0006372800000000, -0.0008965000000000, 0.0058253200000000 ] - [ 0.0005029800000000, 0.0000613500000000, 0.0003105900000000 ] - [ -0.0020435700000000, 0.0004414200000000, 0.0000889100000000 ] - [ -0.0012944400000000, 0.0005187000000000, -0.0001113800000000 ] - [ -0.0015573500000000, -0.0120118100000000, -0.0193851100000000 ] - [ 0.0019824800000000, -0.0001586600000000, 0.0000044900000000 ] - [ 0.0012774900000000, 0.0014987300000000, 0.0013004400000000 ] - [ 0.0018354400000000, 0.0001196600000000, 0.0000030100000000 ] - [ 0.0016162900000000, 0.0015604300000000, -0.0001768500000000 ] - [ -0.0047982800000000, -0.0003884200000000, 0.0008412800000000 ] - [ 0.0000267900000000, 0.0001713900000000, -0.0030750700000000 ] - [ 0.0001410400000000, 0.0000369800000000, -0.0003469100000000 ] - [ -0.0000645600000000, 0.0001477700000000, 0.0030339000000000 ] - [ 0.0001592100000000, 0.0000341000000000, 0.0003468000000000 ] - [ -0.0030640500000000, -0.0048411500000000, -0.0101806900000000 ] - [ -0.0016208500000000, 0.0000835600000000, 0.0000067800000000 ] - [ 0.0019894700000000, -0.0000929300000000, -0.0000714300000000 ] - [ 0.0002623100000000, -0.0010077100000000, -0.0000937800000000 ] - [ -0.0005334700000000, -0.0014046100000000, 0.0000323700000000 ] - [ 0.0057733300000000, -0.0013380900000000, -0.0005212200000000 ] - [ -0.0007231200000000, -0.0016395900000000, -0.0011575100000000 ] - [ -0.0016297600000000, -0.0000407700000000, -0.0000053900000000 ] - [ -0.0092556200000000, -0.0105787100000000, -0.0253229500000000 ] - [ 0.0000293100000000, -0.0002305600000000, -0.0002084500000000 ] - [ -0.0040870200000000, 0.0021468300000000, 0.0161077500000000 ] - [ 0.0002648100000000, -0.0002039500000000, 0.0001850500000000 ] - [ -0.0006847500000000, 0.0004363700000000, -0.0017700600000000 ] - [ 0.0001311200000000, -0.0001428300000000, -0.0001382800000000 ] - [ -0.0007839700000000, 0.0003598100000000, 0.0014244800000000 ] - [ 0.0001782000000000, -0.0001451300000000, 0.0001444700000000 ] - [ 0.0004263300000000, 0.0033428100000000, -0.0003907200000000 ] - [ -0.0001547100000000, 0.0038982500000000, 0.0000338200000000 ] - [ -0.0136078000000000, -0.0035551200000000, -0.0050058100000000 ] - [ -0.0000442700000000, -0.0036373600000000, -0.0001667100000000 ] - [ 0.0088801000000000, -0.0020780100000000, -0.0048315700000000 ] - [ -0.0004327400000000, -0.0015834200000000, 0.0002278100000000 ] - [ -0.0002822900000000, 0.0021319900000000, 0.0003632500000000 ] - [ 0.0000895700000000, 0.0012752800000000, -0.0000660200000000 ] - [ 0.0000973700000000, 0.0003968900000000, -0.0000767900000000 ] - [ -0.0000600700000000, 0.0006852900000000, 0.0000177400000000 ] - [ -0.0021920000000000, -0.0037413000000000, 0.0000627900000000 ] - [ 0.0000017500000000, -0.0007063400000000, -0.0000053300000000 ] - [ 0.0311046200000000, 0.0335907100000000, 0.0953379800000000 ] - [ -0.0010958600000000, 0.0014353900000000, -0.0009829700000000 ] - [ 0.0009659500000000, -0.0013707400000000, -0.0012304500000000 ] - [ 0.0005372300000000, -0.0026427500000000, -0.0031255500000000 ] - [ 0.0005086300000000, 0.0016812400000000, -0.0002008900000000 ] - [ 0.0002847100000000, 0.0025053100000000, -0.0027557600000000 ] - [ -0.0009791100000000, -0.0085718100000000, 0.0067411900000000 ] - [ -0.0009581300000000, -0.0014179900000000, 0.0010984200000000 ] - [ 0.0013194900000000, -0.0015529800000000, 0.0011410100000000 ] - [ 0.0003496000000000, -0.0017297300000000, 0.0020439500000000 ] - [ -0.0002663800000000, 0.0022776200000000, -0.0109006300000000 ] - [ -0.0011462600000000, 0.0014395400000000, 0.0009708200000000 ] - [ -0.0006798100000000, -0.0012958200000000, -0.0030820000000000 ] - [ -0.0010556400000000, -0.0014405400000000, -0.0010758400000000 ] - [ 0.0008169200000000, 0.0017569800000000, -0.0000006700000000 ] - [ 0.0027489300000000, 0.0018130200000000, 0.0033555300000000 ] - [ -0.0029867500000000, 0.0080124500000000, -0.0007726700000000 ] - [ 0.0003585300000000, 0.0043974100000000, -0.0000185000000000 ] - [ -0.0001120300000000, -0.0038870500000000, 0.0001044900000000 ] - [ -0.0001167500000000, -0.0039510900000000, 0.0000056400000000 ] - [ -0.0001107100000000, -0.0014008900000000, -0.0001227100000000 ] - [ -0.0000009800000000, -0.0014427700000000, -0.0000121800000000 ] - [ 0.0039761100000000, -0.0028441100000000, -0.0008468700000000 ] - [ -0.0008783800000000, 0.0009779500000000, -0.0000097300000000 ] - [ -0.0153182900000000, -0.0075253200000000, -0.0224128600000000 ] - [ 0.0000436700000000, 0.0006516300000000, -0.0000671200000000 ] - [ 0.0046018200000000, 0.0066074500000000, -0.0028076700000000 ] - [ -0.0000696600000000, -0.0006619000000000, 0.0000513300000000 ] - [ -0.0010581000000000, 0.0012543900000000, -0.0007561700000000 ] - [ -0.0009943700000000, 0.0014604300000000, -0.0007548500000000 ] - [ 0.0030606200000000, 0.0020131500000000, -0.0122710500000000 ] - [ 0.0008838400000000, -0.0014453900000000, -0.0011192000000000 ] - [ 0.0011340100000000, 0.0016138200000000, 0.0007158100000000 ] - [ 0.0009367500000000, 0.0014470400000000, 0.0009935500000000 ] - [ -0.0008889900000000, -0.0013468400000000, 0.0017823400000000 ] - [ -0.0011215400000000, -0.0012741400000000, 0.0017855700000000 ] - [ 0.0019085200000000, 0.0004600100000000, 0.0065190500000000 ] - [ 0.0008991600000000, -0.0014411300000000, 0.0011151200000000 ] - [ -0.0010894400000000, 0.0012578900000000, 0.0007680500000000 ] - [ -0.0010107800000000, 0.0014336800000000, 0.0007664600000000 ] - [ -0.0008981100000000, -0.0013582000000000, -0.0017616200000000 ] - [ -0.0011165400000000, -0.0012046900000000, -0.0017645300000000 ] - [ 0.0014371100000000, 0.0009371800000000, -0.0006544300000000 ] - [ 0.0009445200000000, 0.0014431000000000, -0.0009940700000000 ]