# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/09b9e736-0e4d-4913-9adc-8608918a5662/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 Y2GeO5 / Pnma (62) / materials id 768814](https://mdr.nims.go.jp/datasets/19cc4e8a-ebe0-4dc4-bf52-7dd8a1e05057) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.229721980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.682351960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.982349540000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.891868250000000, 0.250000000000000, 0.220207520000000 ] mass: 88.905850 - symbol: Y # 2 coordinates: [ 0.864164920000000, 0.250000000000000, 0.555509610000000 ] mass: 88.905850 - symbol: Y # 3 coordinates: [ 0.635835080000000, 0.750000000000000, 0.055509610000000 ] mass: 88.905850 - symbol: Y # 4 coordinates: [ 0.608131750000000, 0.750000000000000, 0.720207520000000 ] mass: 88.905850 - symbol: Y # 5 coordinates: [ 0.391868250000000, 0.250000000000000, 0.279792480000000 ] mass: 88.905850 - symbol: Y # 6 coordinates: [ 0.364164920000000, 0.250000000000000, 0.944490390000000 ] mass: 88.905850 - symbol: Y # 7 coordinates: [ 0.135835080000000, 0.750000000000000, 0.444490390000000 ] mass: 88.905850 - symbol: Y # 8 coordinates: [ 0.108131750000000, 0.750000000000000, 0.779792480000000 ] mass: 88.905850 - symbol: Ge # 9 coordinates: [ 0.823068580000000, 0.250000000000000, 0.877844030000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.676931420000000, 0.750000000000000, 0.377844030000000 ] mass: 72.640000 - symbol: Ge # 11 coordinates: [ 0.323068580000000, 0.250000000000000, 0.622155970000000 ] mass: 72.640000 - symbol: Ge # 12 coordinates: [ 0.176931420000000, 0.750000000000000, 0.122155970000000 ] mass: 72.640000 - symbol: O # 13 coordinates: [ 0.991478610000000, 0.750000000000000, 0.604509170000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.989811330000000, 0.250000000000000, 0.843203070000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.776345150000000, 0.250000000000000, 0.036964320000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.766743590000000, 0.750000000000000, 0.880164160000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.760052870000000, 0.750000000000000, 0.230027460000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.739947130000000, 0.250000000000000, 0.730027460000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.733256410000000, 0.250000000000000, 0.380164160000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.723654850000000, 0.750000000000000, 0.536964320000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.510188670000000, 0.750000000000000, 0.343203070000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.508521390000000, 0.250000000000000, 0.104509170000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.491478610000000, 0.750000000000000, 0.895490830000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.489811330000000, 0.250000000000000, 0.656796930000000 ] mass: 15.999400 - symbol: O # 25 coordinates: [ 0.276345150000000, 0.250000000000000, 0.463035680000000 ] mass: 15.999400 - symbol: O # 26 coordinates: [ 0.266743590000000, 0.750000000000000, 0.619835840000000 ] mass: 15.999400 - symbol: O # 27 coordinates: [ 0.260052870000000, 0.750000000000000, 0.269972540000000 ] mass: 15.999400 - symbol: O # 28 coordinates: [ 0.239947130000000, 0.250000000000000, 0.769972540000000 ] mass: 15.999400 - symbol: O # 29 coordinates: [ 0.233256410000000, 0.250000000000000, 0.119835840000000 ] mass: 15.999400 - symbol: O # 30 coordinates: [ 0.223654850000000, 0.750000000000000, 0.963035680000000 ] mass: 15.999400 - symbol: O # 31 coordinates: [ 0.010188670000000, 0.750000000000000, 0.156796930000000 ] mass: 15.999400 - symbol: O # 32 coordinates: [ 0.008521390000000, 0.250000000000000, 0.395490830000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.097754367318593, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.271565567567311, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.091055196919183 ] # c*unit_cell: lattice: - [ 10.229721980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.682351960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.982349540000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.891868250000000, 0.250000000000000, 0.220207520000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.864164920000000, 0.250000000000000, 0.555509610000000 ] mass: 88.905850 reduced_to: 2 - symbol: Y # 3 coordinates: [ 0.635835080000000, 0.750000000000000, 0.055509610000000 ] mass: 88.905850 reduced_to: 3 - symbol: Y # 4 coordinates: [ 0.608131750000000, 0.750000000000000, 0.720207520000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.391868250000000, 0.250000000000000, 0.279792480000000 ] mass: 88.905850 reduced_to: 5 - symbol: Y # 6 coordinates: [ 0.364164920000000, 0.250000000000000, 0.944490390000000 ] mass: 88.905850 reduced_to: 6 - symbol: Y # 7 coordinates: [ 0.135835080000000, 0.750000000000000, 0.444490390000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.108131750000000, 0.750000000000000, 0.779792480000000 ] mass: 88.905850 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.823068580000000, 0.250000000000000, 0.877844030000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.676931420000000, 0.750000000000000, 0.377844030000000 ] mass: 72.640000 reduced_to: 10 - symbol: Ge # 11 coordinates: [ 0.323068580000000, 0.250000000000000, 0.622155970000000 ] mass: 72.640000 reduced_to: 11 - symbol: Ge # 12 coordinates: [ 0.176931420000000, 0.750000000000000, 0.122155970000000 ] mass: 72.640000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.991478610000000, 0.750000000000000, 0.604509170000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.989811330000000, 0.250000000000000, 0.843203070000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.776345150000000, 0.250000000000000, 0.036964320000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.766743590000000, 0.750000000000000, 0.880164160000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.760052870000000, 0.750000000000000, 0.230027460000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.739947130000000, 0.250000000000000, 0.730027460000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.733256410000000, 0.250000000000000, 0.380164160000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.723654850000000, 0.750000000000000, 0.536964320000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.510188670000000, 0.750000000000000, 0.343203070000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.508521390000000, 0.250000000000000, 0.104509170000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.491478610000000, 0.750000000000000, 0.895490830000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.489811330000000, 0.250000000000000, 0.656796930000000 ] mass: 15.999400 reduced_to: 24 - symbol: O # 25 coordinates: [ 0.276345150000000, 0.250000000000000, 0.463035680000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.266743590000000, 0.750000000000000, 0.619835840000000 ] mass: 15.999400 reduced_to: 26 - symbol: O # 27 coordinates: [ 0.260052870000000, 0.750000000000000, 0.269972540000000 ] mass: 15.999400 reduced_to: 27 - symbol: O # 28 coordinates: [ 0.239947130000000, 0.250000000000000, 0.769972540000000 ] mass: 15.999400 reduced_to: 28 - symbol: O # 29 coordinates: [ 0.233256410000000, 0.250000000000000, 0.119835840000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.223654850000000, 0.750000000000000, 0.963035680000000 ] mass: 15.999400 reduced_to: 30 - symbol: O # 31 coordinates: [ 0.010188670000000, 0.750000000000000, 0.156796930000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 32 coordinates: [ 0.008521390000000, 0.250000000000000, 0.395490830000000 ] mass: 15.999400 reduced_to: 32supercell: lattice: - [ 10.229721980000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.047055880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.982349540000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.891868250000000, 0.083333333333333, 0.220207520000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.891868250000000, 0.416666666666667, 0.220207520000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.891868250000000, 0.750000000000000, 0.220207520000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.864164920000000, 0.083333333333333, 0.555509610000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 5 coordinates: [ 0.864164920000000, 0.416666666666667, 0.555509610000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 6 coordinates: [ 0.864164920000000, 0.750000000000000, 0.555509610000000 ] mass: 88.905850 reduced_to: 4 - symbol: Y # 7 coordinates: [ 0.635835080000000, 0.250000000000000, 0.055509610000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 8 coordinates: [ 0.635835080000000, 0.583333333333333, 0.055509610000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 9 coordinates: [ 0.635835080000000, 0.916666666666667, 0.055509610000000 ] mass: 88.905850 reduced_to: 7 - symbol: Y # 10 coordinates: [ 0.608131750000000, 0.250000000000000, 0.720207520000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 11 coordinates: [ 0.608131750000000, 0.583333333333333, 0.720207520000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 12 coordinates: [ 0.608131750000000, 0.916666666666667, 0.720207520000000 ] mass: 88.905850 reduced_to: 10 - symbol: Y # 13 coordinates: [ 0.391868250000000, 0.083333333333333, 0.279792480000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 14 coordinates: [ 0.391868250000000, 0.416666666666667, 0.279792480000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 15 coordinates: [ 0.391868250000000, 0.750000000000000, 0.279792480000000 ] mass: 88.905850 reduced_to: 13 - symbol: Y # 16 coordinates: [ 0.364164920000000, 0.083333333333333, 0.944490390000000 ] mass: 88.905850 reduced_to: 16 - symbol: Y # 17 coordinates: [ 0.364164920000000, 0.416666666666667, 0.944490390000000 ] mass: 88.905850 reduced_to: 16 - symbol: Y # 18 coordinates: [ 0.364164920000000, 0.750000000000000, 0.944490390000000 ] mass: 88.905850 reduced_to: 16 - symbol: Y # 19 coordinates: [ 0.135835080000000, 0.250000000000000, 0.444490390000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.135835080000000, 0.583333333333333, 0.444490390000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 21 coordinates: [ 0.135835080000000, 0.916666666666667, 0.444490390000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 22 coordinates: [ 0.108131750000000, 0.250000000000000, 0.779792480000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 23 coordinates: [ 0.108131750000000, 0.583333333333333, 0.779792480000000 ] mass: 88.905850 reduced_to: 22 - symbol: Y # 24 coordinates: [ 0.108131750000000, 0.916666666666667, 0.779792480000000 ] mass: 88.905850 reduced_to: 22 - symbol: Ge # 25 coordinates: [ 0.823068580000000, 0.083333333333333, 0.877844030000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 26 coordinates: [ 0.823068580000000, 0.416666666666667, 0.877844030000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 27 coordinates: [ 0.823068580000000, 0.750000000000000, 0.877844030000000 ] mass: 72.640000 reduced_to: 25 - symbol: Ge # 28 coordinates: [ 0.676931420000000, 0.250000000000000, 0.377844030000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 29 coordinates: [ 0.676931420000000, 0.583333333333333, 0.377844030000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 30 coordinates: [ 0.676931420000000, 0.916666666666667, 0.377844030000000 ] mass: 72.640000 reduced_to: 28 - symbol: Ge # 31 coordinates: [ 0.323068580000000, 0.083333333333333, 0.622155970000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 32 coordinates: [ 0.323068580000000, 0.416666666666667, 0.622155970000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 33 coordinates: [ 0.323068580000000, 0.750000000000000, 0.622155970000000 ] mass: 72.640000 reduced_to: 31 - symbol: Ge # 34 coordinates: [ 0.176931420000000, 0.250000000000000, 0.122155970000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 35 coordinates: [ 0.176931420000000, 0.583333333333333, 0.122155970000000 ] mass: 72.640000 reduced_to: 34 - symbol: Ge # 36 coordinates: [ 0.176931420000000, 0.916666666666667, 0.122155970000000 ] mass: 72.640000 reduced_to: 34 - symbol: O # 37 coordinates: [ 0.991478610000000, 0.250000000000000, 0.604509170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.991478610000000, 0.583333333333333, 0.604509170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.991478610000000, 0.916666666666667, 0.604509170000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.989811330000000, 0.083333333333333, 0.843203070000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.989811330000000, 0.416666666666667, 0.843203070000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 42 coordinates: [ 0.989811330000000, 0.750000000000000, 0.843203070000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 43 coordinates: [ 0.776345150000000, 0.083333333333333, 0.036964320000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.776345150000000, 0.416666666666667, 0.036964320000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 45 coordinates: [ 0.776345150000000, 0.750000000000000, 0.036964320000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 46 coordinates: [ 0.766743590000000, 0.250000000000000, 0.880164160000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 47 coordinates: [ 0.766743590000000, 0.583333333333333, 0.880164160000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 48 coordinates: [ 0.766743590000000, 0.916666666666667, 0.880164160000000 ] mass: 15.999400 reduced_to: 46 - symbol: O # 49 coordinates: [ 0.760052870000000, 0.250000000000000, 0.230027460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.760052870000000, 0.583333333333333, 0.230027460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.760052870000000, 0.916666666666667, 0.230027460000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.739947130000000, 0.083333333333333, 0.730027460000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 53 coordinates: [ 0.739947130000000, 0.416666666666667, 0.730027460000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 54 coordinates: [ 0.739947130000000, 0.750000000000000, 0.730027460000000 ] mass: 15.999400 reduced_to: 52 - symbol: O # 55 coordinates: [ 0.733256410000000, 0.083333333333333, 0.380164160000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 56 coordinates: [ 0.733256410000000, 0.416666666666667, 0.380164160000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 57 coordinates: [ 0.733256410000000, 0.750000000000000, 0.380164160000000 ] mass: 15.999400 reduced_to: 55 - symbol: O # 58 coordinates: [ 0.723654850000000, 0.250000000000000, 0.536964320000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 59 coordinates: [ 0.723654850000000, 0.583333333333333, 0.536964320000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 60 coordinates: [ 0.723654850000000, 0.916666666666667, 0.536964320000000 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.510188670000000, 0.250000000000000, 0.343203070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.510188670000000, 0.583333333333333, 0.343203070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.510188670000000, 0.916666666666667, 0.343203070000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.508521390000000, 0.083333333333333, 0.104509170000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.508521390000000, 0.416666666666667, 0.104509170000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.508521390000000, 0.750000000000000, 0.104509170000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.491478610000000, 0.250000000000000, 0.895490830000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.491478610000000, 0.583333333333333, 0.895490830000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.491478610000000, 0.916666666666667, 0.895490830000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.489811330000000, 0.083333333333333, 0.656796930000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.489811330000000, 0.416666666666667, 0.656796930000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.489811330000000, 0.750000000000000, 0.656796930000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.276345150000000, 0.083333333333333, 0.463035680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.276345150000000, 0.416666666666667, 0.463035680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.276345150000000, 0.750000000000000, 0.463035680000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.266743590000000, 0.250000000000000, 0.619835840000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.266743590000000, 0.583333333333333, 0.619835840000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.266743590000000, 0.916666666666667, 0.619835840000000 ] mass: 15.999400 reduced_to: 76 - symbol: O # 79 coordinates: [ 0.260052870000000, 0.250000000000000, 0.269972540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.260052870000000, 0.583333333333333, 0.269972540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.260052870000000, 0.916666666666667, 0.269972540000000 ] mass: 15.999400 reduced_to: 79 - symbol: O # 82 coordinates: [ 0.239947130000000, 0.083333333333333, 0.769972540000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 83 coordinates: [ 0.239947130000000, 0.416666666666667, 0.769972540000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 84 coordinates: [ 0.239947130000000, 0.750000000000000, 0.769972540000000 ] mass: 15.999400 reduced_to: 82 - symbol: O # 85 coordinates: [ 0.233256410000000, 0.083333333333333, 0.119835840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.233256410000000, 0.416666666666667, 0.119835840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.233256410000000, 0.750000000000000, 0.119835840000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.223654850000000, 0.250000000000000, 0.963035680000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 89 coordinates: [ 0.223654850000000, 0.583333333333333, 0.963035680000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 90 coordinates: [ 0.223654850000000, 0.916666666666667, 0.963035680000000 ] mass: 15.999400 reduced_to: 88 - symbol: O # 91 coordinates: [ 0.010188670000000, 0.250000000000000, 0.156796930000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.010188670000000, 0.583333333333333, 0.156796930000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.010188670000000, 0.916666666666667, 0.156796930000000 ] mass: 15.999400 reduced_to: 91 - symbol: O # 94 coordinates: [ 0.008521390000000, 0.083333333333333, 0.395490830000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 95 coordinates: [ 0.008521390000000, 0.416666666666667, 0.395490830000000 ] mass: 15.999400 reduced_to: 94 - symbol: O # 96 coordinates: [ 0.008521390000000, 0.750000000000000, 0.395490830000000 ] mass: 15.999400 reduced_to: 94displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1287955300000000, 0.0000000000000000, -0.0051247000000000 ] - [ -0.0153438900000000, 0.0011352300000000, 0.0023884000000000 ] - [ -0.0153438900000000, -0.0011352300000000, 0.0023884000000000 ] - [ -0.0166655100000000, 0.0000000000000000, 0.0015499100000000 ] - [ -0.0048289800000000, -0.0001889900000000, 0.0001416200000000 ] - [ -0.0048289800000000, 0.0001889900000000, 0.0001416200000000 ] - [ 0.0127162900000000, -0.0106902300000000, 0.0113121200000000 ] - [ 0.0008478900000000, 0.0000000000000000, 0.0008231900000000 ] - [ 0.0127162900000000, 0.0106902300000000, 0.0113121200000000 ] - [ 0.0022882000000000, -0.0003733000000000, -0.0008571300000000 ] - [ 0.0013115400000000, 0.0000000000000000, -0.0007858500000000 ] - [ 0.0022882000000000, 0.0003733000000000, -0.0008571300000000 ] - [ 0.0133173900000000, 0.0000000000000000, 0.0017264700000000 ] - [ 0.0058439400000000, 0.0001209300000000, 0.0008754700000000 ] - [ 0.0058439400000000, -0.0001209300000000, 0.0008754700000000 ] - [ 0.0075582700000000, 0.0000000000000000, -0.0020698300000000 ] - [ 0.0037937100000000, 0.0006524800000000, -0.0007730900000000 ] - [ 0.0037937100000000, -0.0006524800000000, -0.0007730900000000 ] - [ 0.0073735700000000, 0.0097407800000000, 0.0090892200000000 ] - [ 0.0001578500000000, 0.0000000000000000, 0.0006875400000000 ] - [ 0.0073735700000000, -0.0097407800000000, 0.0090892200000000 ] - [ -0.0013998500000000, 0.0000319500000000, -0.0009087900000000 ] - [ -0.0009353000000000, 0.0000000000000000, -0.0000699400000000 ] - [ -0.0013998500000000, -0.0000319500000000, -0.0009087900000000 ] - [ -0.0070526000000000, 0.0000000000000000, 0.0115537000000000 ] - [ -0.0031773700000000, -0.0020021600000000, 0.0003214500000000 ] - [ -0.0031773700000000, 0.0020021600000000, 0.0003214500000000 ] - [ 0.0122836500000000, -0.0178633400000000, -0.0158052700000000 ] - [ 0.0016782100000000, 0.0000000000000000, 0.0005699900000000 ] - [ 0.0122836500000000, 0.0178633400000000, -0.0158052700000000 ] - [ 0.0028031000000000, 0.0000000000000000, 0.0019837200000000 ] - [ 0.0018221300000000, 0.0006215800000000, 0.0008695200000000 ] - [ 0.0018221300000000, -0.0006215800000000, 0.0008695200000000 ] - [ 0.0200991200000000, 0.0112442100000000, -0.0064961200000000 ] - [ -0.0008803600000000, 0.0000000000000000, 0.0001296300000000 ] - [ 0.0200991200000000, -0.0112442100000000, -0.0064961200000000 ] - [ 0.0023408900000000, -0.0015394200000000, -0.0028332000000000 ] - [ 0.0011403300000000, 0.0000000000000000, -0.0004883700000000 ] - [ 0.0023408900000000, 0.0015394200000000, -0.0028332000000000 ] - [ 0.0040012000000000, 0.0000000000000000, -0.0008263700000000 ] - [ 0.0015472500000000, -0.0002358300000000, -0.0000057700000000 ] - [ 0.0015472500000000, 0.0002358300000000, -0.0000057700000000 ] - [ 0.0101091300000000, 0.0000000000000000, -0.0008522500000000 ] - [ 0.0021315000000000, 0.0015692800000000, -0.0005704100000000 ] - [ 0.0021315000000000, -0.0015692800000000, -0.0005704100000000 ] - [ 0.0006138900000000, 0.0049381100000000, -0.0029591800000000 ] - [ 0.0001330600000000, 0.0000000000000000, -0.0004916800000000 ] - [ 0.0006138900000000, -0.0049381100000000, -0.0029591800000000 ] - [ 0.0185988500000000, -0.0091158000000000, -0.0001290900000000 ] - [ 0.0019605300000000, 0.0000000000000000, -0.0009654700000000 ] - [ 0.0185988500000000, 0.0091158000000000, -0.0001290900000000 ] - [ 0.0011674800000000, 0.0000000000000000, -0.0021464100000000 ] - [ 0.0003092400000000, 0.0009838400000000, -0.0006452400000000 ] - [ 0.0003092400000000, -0.0009838400000000, -0.0006452400000000 ] - [ 0.0135992500000000, 0.0000000000000000, 0.0019513000000000 ] - [ 0.0010076600000000, 0.0059064500000000, 0.0017727700000000 ] - [ 0.0010076600000000, -0.0059064500000000, 0.0017727700000000 ] - [ 0.0013305400000000, 0.0028715300000000, 0.0049229200000000 ] - [ 0.0003602200000000, 0.0000000000000000, 0.0019429000000000 ] - [ 0.0013305400000000, -0.0028715300000000, 0.0049229200000000 ] - [ -0.0068894300000000, 0.0020372000000000, 0.0000617300000000 ] - [ -0.0016855700000000, 0.0000000000000000, -0.0004989300000000 ] - [ -0.0068894300000000, -0.0020372000000000, 0.0000617300000000 ] - [ -0.0084800800000000, 0.0000000000000000, -0.0014885400000000 ] - [ -0.0029711100000000, 0.0019470100000000, -0.0002374300000000 ] - [ -0.0029711100000000, -0.0019470100000000, -0.0002374300000000 ] - [ -0.0036757600000000, 0.0001291700000000, -0.0010349600000000 ] - [ -0.0013474100000000, 0.0000000000000000, 0.0001393800000000 ] - [ -0.0036757600000000, -0.0001291700000000, -0.0010349600000000 ] - [ -0.0024869200000000, 0.0000000000000000, -0.0003300300000000 ] - [ -0.0017330300000000, 0.0002232100000000, -0.0002710000000000 ] - [ -0.0017330300000000, -0.0002232100000000, -0.0002710000000000 ] - [ -0.0035084900000000, 0.0000000000000000, -0.0015635100000000 ] - [ -0.0016484700000000, -0.0012415400000000, -0.0004811600000000 ] - [ -0.0016484700000000, 0.0012415400000000, -0.0004811600000000 ] - [ -0.0012786600000000, -0.0004761500000000, -0.0011556400000000 ] - [ -0.0003918800000000, 0.0000000000000000, -0.0003327900000000 ] - [ -0.0012786600000000, 0.0004761500000000, -0.0011556400000000 ] - [ -0.0065700500000000, -0.0019645700000000, -0.0018282200000000 ] - [ -0.0010383700000000, 0.0000000000000000, -0.0009462900000000 ] - [ -0.0065700500000000, 0.0019645700000000, -0.0018282200000000 ] - [ -0.0004066800000000, 0.0000000000000000, 0.0000279400000000 ] - [ -0.0002890000000000, -0.0004081700000000, 0.0000179000000000 ] - [ -0.0002890000000000, 0.0004081700000000, 0.0000179000000000 ] - [ -0.0105286300000000, 0.0000000000000000, 0.0030827600000000 ] - [ -0.0029632500000000, -0.0035506400000000, 0.0005806900000000 ] - [ -0.0029632500000000, 0.0035506400000000, 0.0005806900000000 ] - [ -0.0033440200000000, -0.0011548400000000, 0.0036916500000000 ] - [ -0.0003586500000000, 0.0000000000000000, 0.0012175400000000 ] - [ -0.0033440200000000, 0.0011548400000000, 0.0036916500000000 ] - [ 0.0113943000000000, 0.0025862000000000, -0.0033644200000000 ] - [ 0.0026390200000000, 0.0000000000000000, -0.0009438400000000 ] - [ 0.0113943000000000, -0.0025862000000000, -0.0033644200000000 ] - [ 0.0179584500000000, 0.0000000000000000, 0.0033200600000000 ] - [ 0.0025276500000000, -0.0027233400000000, -0.0010799400000000 ] - [ 0.0025276500000000, 0.0027233400000000, -0.0010799400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1300422300000000, 0.0000000000000000, 0.0037813500000000 ] - [ 0.0154546900000000, -0.0012006600000000, -0.0030253400000000 ] - [ 0.0154546900000000, 0.0012006600000000, -0.0030253400000000 ] - [ 0.0165439000000000, 0.0000000000000000, -0.0011975000000000 ] - [ 0.0046979500000000, 0.0001874200000000, 0.0002538200000000 ] - [ 0.0046979500000000, -0.0001874200000000, 0.0002538200000000 ] - [ -0.0126035800000000, 0.0107918500000000, -0.0110047000000000 ] - [ -0.0007051600000000, 0.0000000000000000, -0.0004193500000000 ] - [ -0.0126035800000000, -0.0107918500000000, -0.0110047000000000 ] - [ -0.0023829500000000, 0.0003709600000000, 0.0002232300000000 ] - [ -0.0014129000000000, 0.0000000000000000, 0.0001512200000000 ] - [ -0.0023829500000000, -0.0003709600000000, 0.0002232300000000 ] - [ -0.0131935300000000, 0.0000000000000000, -0.0010463200000000 ] - [ -0.0057308300000000, -0.0001013200000000, -0.0002430500000000 ] - [ -0.0057308300000000, 0.0001013200000000, -0.0002430500000000 ] - [ -0.0076775200000000, 0.0000000000000000, 0.0016142500000000 ] - [ -0.0039242600000000, -0.0006419800000000, 0.0003711900000000 ] - [ -0.0039242600000000, 0.0006419800000000, 0.0003711900000000 ] - [ -0.0072541900000000, -0.0097023800000000, -0.0094316600000000 ] - [ -0.0000361000000000, 0.0000000000000000, -0.0010893900000000 ] - [ -0.0072541900000000, 0.0097023800000000, -0.0094316600000000 ] - [ 0.0012793200000000, -0.0000314100000000, 0.0015355100000000 ] - [ 0.0008228500000000, 0.0000000000000000, 0.0007018000000000 ] - [ 0.0012793200000000, 0.0000314100000000, 0.0015355100000000 ] - [ 0.0068579200000000, 0.0000000000000000, -0.0116945800000000 ] - [ 0.0029949100000000, 0.0019941300000000, -0.0004904400000000 ] - [ 0.0029949100000000, -0.0019941300000000, -0.0004904400000000 ] - [ -0.0121113300000000, 0.0179582100000000, 0.0157117700000000 ] - [ -0.0014839400000000, 0.0000000000000000, -0.0007450500000000 ] - [ -0.0121113300000000, -0.0179582100000000, 0.0157117700000000 ] - [ -0.0029848800000000, 0.0000000000000000, -0.0018045400000000 ] - [ -0.0020041300000000, -0.0006181700000000, -0.0006955400000000 ] - [ -0.0020041300000000, 0.0006181700000000, -0.0006955400000000 ] - [ -0.0198958200000000, -0.0110667100000000, 0.0066096200000000 ] - [ 0.0010513000000000, 0.0000000000000000, 0.0000442800000000 ] - [ -0.0198958200000000, 0.0110667100000000, 0.0066096200000000 ] - [ -0.0025295300000000, 0.0015448200000000, 0.0025507300000000 ] - [ -0.0013314100000000, 0.0000000000000000, 0.0002045200000000 ] - [ -0.0025295300000000, -0.0015448200000000, 0.0025507300000000 ] - [ -0.0045215200000000, 0.0000000000000000, 0.0008198500000000 ] - [ -0.0020829700000000, 0.0002364900000000, 0.0000040400000000 ] - [ -0.0020829700000000, -0.0002364900000000, 0.0000040400000000 ] - [ -0.0102443000000000, 0.0000000000000000, 0.0006534400000000 ] - [ -0.0020130900000000, -0.0015685300000000, 0.0007120900000000 ] - [ -0.0020130900000000, 0.0015685300000000, 0.0007120900000000 ] - [ -0.0007993200000000, -0.0049194400000000, 0.0027744000000000 ] - [ -0.0003154600000000, 0.0000000000000000, 0.0003076200000000 ] - [ -0.0007993200000000, 0.0049194400000000, 0.0027744000000000 ] - [ -0.0191040800000000, 0.0098390500000000, 0.0002772500000000 ] - [ -0.0019721900000000, 0.0000000000000000, 0.0010604400000000 ] - [ -0.0191040800000000, -0.0098390500000000, 0.0002772500000000 ] - [ -0.0011637400000000, 0.0000000000000000, 0.0022313600000000 ] - [ -0.0003060500000000, -0.0009825700000000, 0.0007394100000000 ] - [ -0.0003060500000000, 0.0009825700000000, 0.0007394100000000 ] - [ -0.0140660400000000, 0.0000000000000000, -0.0015017400000000 ] - [ -0.0008269500000000, -0.0059024100000000, -0.0019418000000000 ] - [ -0.0008269500000000, 0.0059024100000000, -0.0019418000000000 ] - [ -0.0014597800000000, -0.0028684900000000, -0.0047841200000000 ] - [ -0.0004896500000000, 0.0000000000000000, -0.0017932900000000 ] - [ -0.0014597800000000, 0.0028684900000000, -0.0047841200000000 ] - [ 0.0074151700000000, -0.0020553100000000, -0.0000712100000000 ] - [ 0.0022133100000000, 0.0000000000000000, 0.0004953500000000 ] - [ 0.0074151700000000, 0.0020553100000000, -0.0000712100000000 ] - [ 0.0086911500000000, 0.0000000000000000, 0.0012431900000000 ] - [ 0.0031598300000000, -0.0019514400000000, -0.0000458100000000 ] - [ 0.0031598300000000, 0.0019514400000000, -0.0000458100000000 ] - [ 0.0034717400000000, -0.0001394300000000, 0.0013283100000000 ] - [ 0.0011496600000000, 0.0000000000000000, 0.0001474300000000 ] - [ 0.0034717400000000, 0.0001394300000000, 0.0013283100000000 ] - [ 0.0019456400000000, 0.0000000000000000, 0.0003310700000000 ] - [ 0.0011935300000000, -0.0002245000000000, 0.0002715400000000 ] - [ 0.0011935300000000, 0.0002245000000000, 0.0002715400000000 ] - [ 0.0036383900000000, 0.0000000000000000, 0.0014008100000000 ] - [ 0.0017793300000000, 0.0012380600000000, 0.0003350700000000 ] - [ 0.0017793300000000, -0.0012380600000000, 0.0003350700000000 ] - [ 0.0010973700000000, 0.0004714700000000, 0.0013371500000000 ] - [ 0.0002118200000000, 0.0000000000000000, 0.0005160600000000 ] - [ 0.0010973700000000, -0.0004714700000000, 0.0013371500000000 ] - [ 0.0065625400000000, 0.0019325200000000, 0.0017266900000000 ] - [ 0.0010376400000000, 0.0000000000000000, 0.0008514800000000 ] - [ 0.0065625400000000, -0.0019325200000000, 0.0017266900000000 ] - [ 0.0004190000000000, 0.0000000000000000, -0.0001139500000000 ] - [ 0.0002970200000000, 0.0004058300000000, -0.0001132100000000 ] - [ 0.0002970200000000, -0.0004058300000000, -0.0001132100000000 ] - [ 0.0106157200000000, 0.0000000000000000, -0.0028459500000000 ] - [ 0.0031617900000000, 0.0035463900000000, -0.0003963800000000 ] - [ 0.0031617900000000, -0.0035463900000000, -0.0003963800000000 ] - [ 0.0032256900000000, 0.0011348200000000, -0.0038213900000000 ] - [ 0.0002353900000000, 0.0000000000000000, -0.0013628800000000 ] - [ 0.0032256900000000, -0.0011348200000000, -0.0038213900000000 ] - [ -0.0105934500000000, -0.0020794700000000, 0.0032052900000000 ] - [ -0.0020991400000000, 0.0000000000000000, 0.0009440900000000 ] - [ -0.0105934500000000, 0.0020794700000000, 0.0032052900000000 ] - [ -0.0174696500000000, 0.0000000000000000, -0.0024341600000000 ] - [ -0.0023229700000000, 0.0027250200000000, 0.0013720800000000 ] - [ -0.0023229700000000, -0.0027250200000000, 0.0013720800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004019600000000, -0.1643439500000000, -0.0001120600000000 ] - [ -0.0011222400000000, 0.0307048000000000, 0.0007186500000000 ] - [ 0.0012141600000000, 0.0303753800000000, -0.0013580000000000 ] - [ -0.0000639300000000, -0.0050518000000000, 0.0001333400000000 ] - [ -0.0002175300000000, 0.0019106400000000, 0.0037781900000000 ] - [ 0.0000720700000000, 0.0019391700000000, -0.0033467200000000 ] - [ -0.0119338000000000, -0.0011390700000000, -0.0124574400000000 ] - [ 0.0000607900000000, 0.0059268400000000, 0.0001974700000000 ] - [ 0.0120185400000000, -0.0010900700000000, 0.0128011300000000 ] - [ -0.0004166500000000, -0.0008744600000000, -0.0004488700000000 ] - [ -0.0000512200000000, 0.0017344600000000, -0.0003179900000000 ] - [ 0.0003274200000000, -0.0008585000000000, -0.0001988000000000 ] - [ 0.0000559100000000, -0.0078592900000000, 0.0003276500000000 ] - [ -0.0000607200000000, 0.0038985100000000, 0.0013872900000000 ] - [ 0.0001608900000000, 0.0039047500000000, -0.0007481700000000 ] - [ -0.0000662900000000, -0.0048576400000000, -0.0002057800000000 ] - [ 0.0007645700000000, 0.0024174800000000, -0.0020177000000000 ] - [ -0.0009036000000000, 0.0024178500000000, 0.0016086500000000 ] - [ 0.0043690100000000, -0.0018644100000000, 0.0074265400000000 ] - [ 0.0000824500000000, 0.0053675900000000, -0.0001956500000000 ] - [ -0.0042483900000000, -0.0017621500000000, -0.0077990300000000 ] - [ -0.0000224200000000, -0.0012149000000000, -0.0018653200000000 ] - [ -0.0000480100000000, 0.0024518100000000, 0.0003167500000000 ] - [ -0.0000873000000000, -0.0011990700000000, 0.0024794600000000 ] - [ -0.0000824200000000, -0.0051199200000000, -0.0000554500000000 ] - [ -0.0007031700000000, 0.0023605100000000, -0.0038171500000000 ] - [ 0.0005355300000000, 0.0023785200000000, 0.0036192700000000 ] - [ -0.0138597100000000, -0.0028215800000000, 0.0226144700000000 ] - [ 0.0000757700000000, 0.0104334500000000, -0.0000771100000000 ] - [ 0.0139380100000000, -0.0026597900000000, -0.0226104300000000 ] - [ -0.0000856200000000, -0.0018881700000000, 0.0000782200000000 ] - [ -0.0002237600000000, 0.0009410200000000, 0.0003809700000000 ] - [ 0.0000469700000000, 0.0009524900000000, -0.0002118000000000 ] - [ 0.0258872700000000, -0.0026743600000000, -0.0052195900000000 ] - [ 0.0001014200000000, 0.0079627900000000, 0.0000803500000000 ] - [ -0.0256043400000000, -0.0026920300000000, 0.0053643700000000 ] - [ 0.0000279000000000, 0.0013033600000000, -0.0005150100000000 ] - [ -0.0000964000000000, -0.0023752600000000, -0.0001477300000000 ] - [ -0.0002160000000000, 0.0012645200000000, 0.0002458800000000 ] - [ -0.0002558500000000, 0.0024349900000000, -0.0000043600000000 ] - [ -0.0005476400000000, -0.0011410500000000, 0.0013422700000000 ] - [ 0.0000088100000000, -0.0011468600000000, -0.0013287500000000 ] - [ 0.0000898100000000, 0.0105984000000000, 0.0001540700000000 ] - [ 0.0021001200000000, -0.0034586300000000, 0.0045357400000000 ] - [ -0.0019492000000000, -0.0034503500000000, -0.0043658400000000 ] - [ -0.0001347700000000, 0.0024447300000000, 0.0011807500000000 ] - [ -0.0000888000000000, -0.0038182900000000, -0.0000855700000000 ] - [ -0.0000483700000000, 0.0023969300000000, -0.0013629900000000 ] - [ -0.0083670100000000, 0.0253321000000000, -0.0041893700000000 ] - [ 0.0000059600000000, -0.0072504800000000, 0.0000514800000000 ] - [ 0.0073545200000000, 0.0240116800000000, 0.0042951800000000 ] - [ -0.0000055600000000, 0.0016647300000000, 0.0000566900000000 ] - [ 0.0004654000000000, -0.0007770600000000, -0.0003541200000000 ] - [ -0.0004564500000000, -0.0007878100000000, 0.0004547900000000 ] - [ 0.0000073500000000, 0.0233759900000000, -0.0000074100000000 ] - [ 0.0016047600000000, -0.0085638700000000, -0.0042671600000000 ] - [ -0.0014054900000000, -0.0085564500000000, 0.0040564800000000 ] - [ 0.0003820700000000, 0.0021064700000000, -0.0006746500000000 ] - [ -0.0000687200000000, -0.0035423700000000, 0.0000604200000000 ] - [ -0.0005128900000000, 0.0020523900000000, 0.0008389500000000 ] - [ 0.0049791500000000, 0.0017097700000000, -0.0021841600000000 ] - [ 0.0002748600000000, -0.0030235500000000, 0.0000021500000000 ] - [ -0.0044555000000000, 0.0016838300000000, 0.0021654000000000 ] - [ 0.0000924900000000, 0.0043668000000000, -0.0001448800000000 ] - [ 0.0006419500000000, -0.0020644500000000, 0.0007272600000000 ] - [ -0.0004440800000000, -0.0020742400000000, -0.0010138000000000 ] - [ 0.0011211600000000, 0.0009369400000000, 0.0016297600000000 ] - [ -0.0000954100000000, -0.0018473100000000, 0.0001460900000000 ] - [ -0.0013172300000000, 0.0009326200000000, -0.0013319400000000 ] - [ -0.0002688800000000, 0.0012195600000000, 0.0000021400000000 ] - [ -0.0002747200000000, -0.0006098200000000, -0.0001818900000000 ] - [ -0.0002598400000000, -0.0006161500000000, 0.0001788400000000 ] - [ 0.0000783100000000, 0.0019019800000000, -0.0000652200000000 ] - [ 0.0002682800000000, -0.0008952500000000, -0.0010509300000000 ] - [ -0.0001322800000000, -0.0009116100000000, 0.0009040100000000 ] - [ -0.0005083700000000, 0.0007330400000000, -0.0002210000000000 ] - [ -0.0000919500000000, -0.0014761800000000, 0.0000905300000000 ] - [ 0.0003344500000000, 0.0007297600000000, 0.0004095600000000 ] - [ -0.0058722800000000, 0.0014714200000000, -0.0018417300000000 ] - [ -0.0000066400000000, -0.0029612600000000, -0.0000474200000000 ] - [ 0.0058497200000000, 0.0014646400000000, 0.0017217100000000 ] - [ 0.0000045600000000, 0.0014875600000000, -0.0000475600000000 ] - [ 0.0002088200000000, -0.0007467000000000, 0.0006656000000000 ] - [ -0.0002025200000000, -0.0007519300000000, -0.0007582500000000 ] - [ 0.0000797000000000, 0.0100047800000000, 0.0000878800000000 ] - [ -0.0032259200000000, -0.0053191800000000, 0.0007218600000000 ] - [ 0.0034127900000000, -0.0053315300000000, -0.0005382300000000 ] - [ -0.0044810600000000, 0.0012240200000000, 0.0029633700000000 ] - [ -0.0000683000000000, -0.0024071900000000, -0.0000701400000000 ] - [ 0.0043392900000000, 0.0012252700000000, -0.0030907700000000 ] - [ 0.0032185800000000, 0.0198880600000000, -0.0034831000000000 ] - [ 0.0002528800000000, -0.0073545100000000, 0.0000040900000000 ] - [ -0.0019159900000000, 0.0187179000000000, 0.0030594000000000 ] - [ 0.0000892800000000, 0.0148534300000000, 0.0001293700000000 ] - [ -0.0022727600000000, -0.0041995800000000, -0.0047674000000000 ] - [ 0.0024423200000000, -0.0041856500000000, 0.0050099300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0042827100000000, 0.0000000000000000, -0.1253684200000000 ] - [ 0.0027520900000000, -0.0010842400000000, -0.0073278000000000 ] - [ 0.0027520900000000, 0.0010842400000000, -0.0073278000000000 ] - [ -0.0068349800000000, 0.0000000000000000, 0.0285878200000000 ] - [ -0.0010362700000000, 0.0035679300000000, 0.0023193300000000 ] - [ -0.0010362700000000, -0.0035679300000000, 0.0023193300000000 ] - [ 0.0115081300000000, -0.0127906700000000, -0.0035784200000000 ] - [ 0.0005762700000000, 0.0000000000000000, -0.0005573100000000 ] - [ 0.0115081300000000, 0.0127906700000000, -0.0035784200000000 ] - [ 0.0004819800000000, 0.0001295400000000, 0.0057010200000000 ] - [ 0.0004182300000000, 0.0000000000000000, 0.0013833300000000 ] - [ 0.0004819800000000, -0.0001295400000000, 0.0057010200000000 ] - [ -0.0013353900000000, 0.0000000000000000, -0.0061628800000000 ] - [ -0.0005099600000000, 0.0010651700000000, -0.0025527600000000 ] - [ -0.0005099600000000, -0.0010651700000000, -0.0025527600000000 ] - [ 0.0000850600000000, 0.0000000000000000, 0.0021900200000000 ] - [ 0.0001104000000000, -0.0010083600000000, 0.0007207800000000 ] - [ 0.0001104000000000, 0.0010083600000000, 0.0007207800000000 ] - [ 0.0119477200000000, 0.0137006400000000, 0.0025922700000000 ] - [ 0.0009034500000000, 0.0000000000000000, -0.0005914700000000 ] - [ 0.0119477200000000, -0.0137006400000000, 0.0025922700000000 ] - [ -0.0012546900000000, -0.0021567800000000, 0.0064979000000000 ] - [ -0.0004321400000000, 0.0000000000000000, 0.0023413500000000 ] - [ -0.0012546900000000, 0.0021567800000000, 0.0064979000000000 ] - [ 0.0003312300000000, 0.0000000000000000, 0.0294466800000000 ] - [ -0.0010507900000000, -0.0047182100000000, 0.0021939700000000 ] - [ -0.0010507900000000, 0.0047182100000000, 0.0021939700000000 ] - [ -0.0091315200000000, 0.0199609000000000, -0.0006142400000000 ] - [ -0.0000710600000000, 0.0000000000000000, -0.0011890900000000 ] - [ -0.0091315200000000, -0.0199609000000000, -0.0006142400000000 ] - [ 0.0004092600000000, 0.0000000000000000, 0.0045032600000000 ] - [ 0.0004880100000000, 0.0009922300000000, 0.0021755400000000 ] - [ 0.0004880100000000, -0.0009922300000000, 0.0021755400000000 ] - [ -0.0103069600000000, -0.0041938500000000, -0.0019089200000000 ] - [ 0.0000742900000000, 0.0000000000000000, -0.0010514600000000 ] - [ -0.0103069600000000, 0.0041938500000000, -0.0019089200000000 ] - [ -0.0011745300000000, -0.0036987000000000, -0.0060172400000000 ] - [ -0.0005614400000000, 0.0000000000000000, -0.0015067300000000 ] - [ -0.0011745300000000, 0.0036987000000000, -0.0060172400000000 ] - [ 0.0034510700000000, 0.0000000000000000, -0.0078708300000000 ] - [ 0.0007200800000000, 0.0008340100000000, -0.0015336400000000 ] - [ 0.0007200800000000, -0.0008340100000000, -0.0015336400000000 ] - [ -0.0001678600000000, 0.0000000000000000, 0.0088263300000000 ] - [ -0.0001673000000000, 0.0019759700000000, 0.0014964000000000 ] - [ -0.0001673000000000, -0.0019759700000000, 0.0014964000000000 ] - [ -0.0015128900000000, 0.0077698900000000, -0.0051845300000000 ] - [ -0.0002701600000000, 0.0000000000000000, -0.0008589400000000 ] - [ -0.0015128900000000, -0.0077698900000000, -0.0051845300000000 ] - [ 0.0011118700000000, -0.0033311100000000, 0.0147580200000000 ] - [ -0.0007369000000000, 0.0000000000000000, 0.0018305700000000 ] - [ 0.0011118700000000, 0.0033311100000000, 0.0147580200000000 ] - [ 0.0008266500000000, 0.0000000000000000, -0.0075998900000000 ] - [ -0.0001410700000000, 0.0009100200000000, -0.0033386300000000 ] - [ -0.0001410700000000, -0.0009100200000000, -0.0033386300000000 ] - [ -0.0006827400000000, 0.0000000000000000, 0.0130748000000000 ] - [ -0.0002024000000000, -0.0009293700000000, 0.0011561200000000 ] - [ -0.0002024000000000, 0.0009293700000000, 0.0011561200000000 ] - [ 0.0014629000000000, -0.0043451300000000, -0.0045203100000000 ] - [ 0.0005928800000000, 0.0000000000000000, -0.0006602000000000 ] - [ 0.0014629000000000, 0.0043451300000000, -0.0045203100000000 ] - [ 0.0035417300000000, -0.0027954200000000, 0.0022334200000000 ] - [ 0.0004004300000000, 0.0000000000000000, 0.0006960600000000 ] - [ 0.0035417300000000, 0.0027954200000000, 0.0022334200000000 ] - [ -0.0038205900000000, 0.0000000000000000, 0.0031753500000000 ] - [ -0.0013408600000000, 0.0014917500000000, 0.0015662000000000 ] - [ -0.0013408600000000, -0.0014917500000000, 0.0015662000000000 ] - [ -0.0007865700000000, 0.0006077000000000, -0.0015616700000000 ] - [ 0.0000085700000000, 0.0000000000000000, -0.0005903200000000 ] - [ -0.0007865700000000, -0.0006077000000000, -0.0015616700000000 ] - [ -0.0009590800000000, 0.0000000000000000, -0.0020410400000000 ] - [ -0.0007230000000000, -0.0002015500000000, -0.0010174100000000 ] - [ -0.0007230000000000, 0.0002015500000000, -0.0010174100000000 ] - [ -0.0043759000000000, 0.0000000000000000, -0.0013312200000000 ] - [ -0.0017373900000000, -0.0017772400000000, -0.0000643700000000 ] - [ -0.0017373900000000, 0.0017772400000000, -0.0000643700000000 ] - [ -0.0009643000000000, -0.0004944100000000, -0.0022120400000000 ] - [ -0.0001236400000000, 0.0000000000000000, -0.0009129900000000 ] - [ -0.0009643000000000, 0.0004944100000000, -0.0022120400000000 ] - [ 0.0011069800000000, -0.0006100300000000, 0.0045314800000000 ] - [ 0.0002263300000000, 0.0000000000000000, 0.0015129500000000 ] - [ 0.0011069800000000, 0.0006100300000000, 0.0045314800000000 ] - [ 0.0006754700000000, 0.0000000000000000, -0.0024454600000000 ] - [ 0.0002696200000000, 0.0000439500000000, -0.0015423200000000 ] - [ 0.0002696200000000, -0.0000439500000000, -0.0015423200000000 ] - [ 0.0038038500000000, 0.0000000000000000, 0.0016727800000000 ] - [ 0.0013674100000000, 0.0012010600000000, 0.0006904100000000 ] - [ 0.0013674100000000, -0.0012010600000000, 0.0006904100000000 ] - [ 0.0010619200000000, 0.0008438900000000, -0.0013879800000000 ] - [ -0.0003540200000000, 0.0000000000000000, -0.0005216200000000 ] - [ 0.0010619200000000, -0.0008438900000000, -0.0013879800000000 ] - [ -0.0037913000000000, -0.0039351000000000, 0.0125488400000000 ] - [ 0.0001603900000000, 0.0000000000000000, 0.0010003400000000 ] - [ -0.0037913000000000, 0.0039351000000000, 0.0125488400000000 ] - [ 0.0068904800000000, 0.0000000000000000, 0.0231973100000000 ] - [ 0.0004882900000000, -0.0027200100000000, 0.0020910300000000 ] - [ 0.0004882900000000, 0.0027200100000000, 0.0020910300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0046595100000000, 0.0000000000000000, 0.1230377000000000 ] - [ -0.0026593900000000, 0.0009934500000000, 0.0066961300000000 ] - [ -0.0026593900000000, -0.0009934500000000, 0.0066961300000000 ] - [ 0.0066509300000000, 0.0000000000000000, -0.0278899800000000 ] - [ 0.0008879100000000, -0.0035450700000000, -0.0019343600000000 ] - [ 0.0008879100000000, 0.0035450700000000, -0.0019343600000000 ] - [ -0.0114385700000000, 0.0128684100000000, 0.0040618900000000 ] - [ -0.0004353500000000, 0.0000000000000000, 0.0009753300000000 ] - [ -0.0114385700000000, -0.0128684100000000, 0.0040618900000000 ] - [ -0.0006008500000000, -0.0001210000000000, -0.0063423400000000 ] - [ -0.0005207600000000, 0.0000000000000000, -0.0020219600000000 ] - [ -0.0006008500000000, 0.0001210000000000, -0.0063423400000000 ] - [ 0.0014384400000000, 0.0000000000000000, 0.0067925400000000 ] - [ 0.0006109600000000, -0.0010688400000000, 0.0031838700000000 ] - [ 0.0006109600000000, 0.0010688400000000, 0.0031838700000000 ] - [ -0.0002266300000000, 0.0000000000000000, -0.0025772500000000 ] - [ -0.0002539900000000, 0.0010126600000000, -0.0011112600000000 ] - [ -0.0002539900000000, -0.0010126600000000, -0.0011112600000000 ] - [ -0.0117456900000000, -0.0136460000000000, -0.0029940500000000 ] - [ -0.0007648700000000, 0.0000000000000000, 0.0001777700000000 ] - [ -0.0117456900000000, 0.0136460000000000, -0.0029940500000000 ] - [ 0.0011876100000000, 0.0021884900000000, -0.0058648200000000 ] - [ 0.0003381700000000, 0.0000000000000000, -0.0017032800000000 ] - [ 0.0011876100000000, -0.0021884900000000, -0.0058648200000000 ] - [ -0.0006175600000000, 0.0000000000000000, -0.0298925700000000 ] - [ 0.0008743400000000, 0.0047566400000000, -0.0023535400000000 ] - [ 0.0008743400000000, -0.0047566400000000, -0.0023535400000000 ] - [ 0.0092817500000000, -0.0198645100000000, 0.0003294300000000 ] - [ 0.0002682600000000, 0.0000000000000000, 0.0010062400000000 ] - [ 0.0092817500000000, 0.0198645100000000, 0.0003294300000000 ] - [ -0.0005916300000000, 0.0000000000000000, -0.0043374100000000 ] - [ -0.0006681700000000, -0.0009863700000000, -0.0020092800000000 ] - [ -0.0006681700000000, 0.0009863700000000, -0.0020092800000000 ] - [ 0.0104301000000000, 0.0041959100000000, 0.0021368300000000 ] - [ 0.0000976900000000, 0.0000000000000000, 0.0012261800000000 ] - [ 0.0104301000000000, -0.0041959100000000, 0.0021368300000000 ] - [ 0.0009699600000000, 0.0036774100000000, 0.0057310600000000 ] - [ 0.0003671500000000, 0.0000000000000000, 0.0012293500000000 ] - [ 0.0009699600000000, -0.0036774100000000, 0.0057310600000000 ] - [ -0.0040044400000000, 0.0000000000000000, 0.0079461400000000 ] - [ -0.0012465400000000, -0.0008445500000000, 0.0015380100000000 ] - [ -0.0012465400000000, 0.0008445500000000, 0.0015380100000000 ] - [ -0.0004649900000000, 0.0000000000000000, -0.0099347900000000 ] - [ 0.0002953300000000, -0.0019846300000000, -0.0013817600000000 ] - [ 0.0002953300000000, 0.0019846300000000, -0.0013817600000000 ] - [ 0.0013596100000000, -0.0078151900000000, 0.0050284300000000 ] - [ 0.0000912300000000, 0.0000000000000000, 0.0006702700000000 ] - [ 0.0013596100000000, 0.0078151900000000, 0.0050284300000000 ] - [ -0.0010744900000000, 0.0032203900000000, -0.0146100300000000 ] - [ 0.0007152900000000, 0.0000000000000000, -0.0017290500000000 ] - [ -0.0010744900000000, -0.0032203900000000, -0.0146100300000000 ] - [ -0.0007978900000000, 0.0000000000000000, 0.0076959500000000 ] - [ 0.0001476000000000, -0.0009227000000000, 0.0034494600000000 ] - [ 0.0001476000000000, 0.0009227000000000, 0.0034494600000000 ] - [ 0.0002535300000000, 0.0000000000000000, -0.0125044900000000 ] - [ 0.0003812400000000, 0.0009689100000000, -0.0013057600000000 ] - [ 0.0003812400000000, -0.0009689100000000, -0.0013057600000000 ] - [ -0.0015760400000000, 0.0043292700000000, 0.0046779600000000 ] - [ -0.0007238000000000, 0.0000000000000000, 0.0008201300000000 ] - [ -0.0015760400000000, -0.0043292700000000, 0.0046779600000000 ] - [ -0.0030347400000000, 0.0027857600000000, -0.0022126700000000 ] - [ 0.0001285900000000, 0.0000000000000000, -0.0006862100000000 ] - [ -0.0030347400000000, -0.0027857600000000, -0.0022126700000000 ] - [ 0.0040327900000000, 0.0000000000000000, -0.0034752900000000 ] - [ 0.0015414200000000, -0.0015003000000000, -0.0018592100000000 ] - [ 0.0015414200000000, 0.0015003000000000, -0.0018592100000000 ] - [ 0.0005985300000000, -0.0006089600000000, 0.0018337400000000 ] - [ -0.0002022300000000, 0.0000000000000000, 0.0008685100000000 ] - [ 0.0005985300000000, 0.0006089600000000, 0.0018337400000000 ] - [ 0.0004308700000000, 0.0000000000000000, 0.0020359400000000 ] - [ 0.0001984500000000, 0.0001967500000000, 0.0010125600000000 ] - [ 0.0001984500000000, -0.0001967500000000, 0.0010125600000000 ] - [ 0.0045014200000000, 0.0000000000000000, 0.0011885300000000 ] - [ 0.0018653800000000, 0.0017728500000000, -0.0000709500000000 ] - [ 0.0018653800000000, -0.0017728500000000, -0.0000709500000000 ] - [ 0.0007780400000000, 0.0004861800000000, 0.0023978600000000 ] - [ -0.0000589500000000, 0.0000000000000000, 0.0010994400000000 ] - [ 0.0007780400000000, -0.0004861800000000, 0.0023978600000000 ] - [ -0.0010996200000000, 0.0006056600000000, -0.0046122800000000 ] - [ -0.0002330500000000, 0.0000000000000000, -0.0016102200000000 ] - [ -0.0010996200000000, -0.0006056600000000, -0.0046122800000000 ] - [ -0.0006802300000000, 0.0000000000000000, 0.0023383300000000 ] - [ -0.0002696500000000, -0.0000499700000000, 0.0014360700000000 ] - [ -0.0002696500000000, 0.0000499700000000, 0.0014360700000000 ] - [ -0.0036032200000000, 0.0000000000000000, -0.0015102200000000 ] - [ -0.0011648100000000, -0.0011861900000000, -0.0005155200000000 ] - [ -0.0011648100000000, 0.0011861900000000, -0.0005155200000000 ] - [ -0.0011922100000000, -0.0008481800000000, 0.0012196400000000 ] - [ 0.0002233500000000, 0.0000000000000000, 0.0003687700000000 ] - [ -0.0011922100000000, 0.0008481800000000, 0.0012196400000000 ] - [ 0.0043878700000000, 0.0040562200000000, -0.0125215600000000 ] - [ 0.0003819600000000, 0.0000000000000000, -0.0010157800000000 ] - [ 0.0043878700000000, -0.0040562200000000, -0.0125215600000000 ] - [ -0.0056177200000000, 0.0000000000000000, -0.0210845800000000 ] - [ -0.0002892600000000, 0.0027069600000000, -0.0017855800000000 ] - [ -0.0002892600000000, -0.0027069600000000, -0.0017855800000000 ]- atom: 4 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0165706000000000, 0.0000000000000000, -0.0070392700000000 ] - [ -0.0047139700000000, 0.0001436500000000, -0.0012767500000000 ] - [ -0.0047139700000000, -0.0001436500000000, -0.0012767500000000 ] - [ -0.1358774000000000, 0.0000000000000000, 0.0136148400000000 ] - [ -0.0164033700000000, 0.0010416100000000, -0.0022742000000000 ] - [ -0.0164033700000000, -0.0010416100000000, -0.0022742000000000 ] - [ 0.0010658200000000, -0.0004319100000000, 0.0005164400000000 ] - [ 0.0007195800000000, 0.0000000000000000, 0.0007219800000000 ] - [ 0.0010658200000000, 0.0004319100000000, 0.0005164400000000 ] - [ 0.0125951000000000, -0.0119301800000000, -0.0117354000000000 ] - [ 0.0007285300000000, 0.0000000000000000, -0.0008217000000000 ] - [ 0.0125951000000000, 0.0119301800000000, -0.0117354000000000 ] - [ 0.0076772200000000, 0.0000000000000000, 0.0001479900000000 ] - [ 0.0039122500000000, -0.0008309000000000, 0.0001319700000000 ] - [ 0.0039122500000000, 0.0008309000000000, 0.0001319700000000 ] - [ 0.0045319400000000, 0.0000000000000000, 0.0000761700000000 ] - [ 0.0026716400000000, -0.0002502800000000, 0.0001817900000000 ] - [ 0.0026716400000000, 0.0002502800000000, 0.0001817900000000 ] - [ 0.0204733700000000, 0.0163561600000000, -0.0103035400000000 ] - [ 0.0011347100000000, 0.0000000000000000, -0.0005638400000000 ] - [ 0.0204733700000000, -0.0163561600000000, -0.0103035400000000 ] - [ 0.0072554500000000, 0.0043330900000000, 0.0121790800000000 ] - [ 0.0000410000000000, 0.0000000000000000, 0.0011463100000000 ] - [ 0.0072554500000000, -0.0043330900000000, 0.0121790800000000 ] - [ -0.0160329600000000, 0.0000000000000000, -0.0114040300000000 ] - [ -0.0044829100000000, -0.0020713000000000, 0.0002960600000000 ] - [ -0.0044829100000000, 0.0020713000000000, 0.0002960600000000 ] - [ 0.0077470600000000, -0.0172017100000000, 0.0195687400000000 ] - [ 0.0013895500000000, 0.0000000000000000, -0.0006125300000000 ] - [ 0.0077470600000000, 0.0172017100000000, 0.0195687400000000 ] - [ 0.0107251900000000, 0.0000000000000000, 0.0026599800000000 ] - [ 0.0043930000000000, 0.0021668500000000, 0.0009109400000000 ] - [ 0.0043930000000000, -0.0021668500000000, 0.0009109400000000 ] - [ 0.0005845100000000, 0.0009630100000000, -0.0007755400000000 ] - [ -0.0001074400000000, 0.0000000000000000, 0.0001108900000000 ] - [ 0.0005845100000000, -0.0009630100000000, -0.0007755400000000 ] - [ 0.0137431800000000, -0.0026750200000000, -0.0015545500000000 ] - [ 0.0019058300000000, 0.0000000000000000, 0.0001172900000000 ] - [ 0.0137431800000000, 0.0026750200000000, -0.0015545500000000 ] - [ 0.0066124200000000, 0.0000000000000000, -0.0062075600000000 ] - [ 0.0022348600000000, -0.0014184700000000, -0.0020678700000000 ] - [ 0.0022348600000000, 0.0014184700000000, -0.0020678700000000 ] - [ 0.0025358400000000, 0.0000000000000000, 0.0022502700000000 ] - [ 0.0008585700000000, 0.0009311300000000, 0.0007925000000000 ] - [ 0.0008585700000000, -0.0009311300000000, 0.0007925000000000 ] - [ 0.0022891800000000, 0.0052831400000000, 0.0027146500000000 ] - [ 0.0006936800000000, 0.0000000000000000, 0.0001677600000000 ] - [ 0.0022891800000000, -0.0052831400000000, 0.0027146500000000 ] - [ 0.0028957100000000, 0.0024118500000000, -0.0040340800000000 ] - [ 0.0009406800000000, 0.0000000000000000, -0.0016696000000000 ] - [ 0.0028957100000000, -0.0024118500000000, -0.0040340800000000 ] - [ 0.0133126400000000, 0.0000000000000000, -0.0007562700000000 ] - [ 0.0022467200000000, 0.0020544100000000, 0.0006787000000000 ] - [ 0.0022467200000000, -0.0020544100000000, 0.0006787000000000 ] - [ 0.0164098500000000, 0.0000000000000000, 0.0009299600000000 ] - [ 0.0019367700000000, 0.0061265100000000, -0.0019539200000000 ] - [ 0.0019367700000000, -0.0061265100000000, -0.0019539200000000 ] - [ 0.0147769400000000, -0.0022821300000000, -0.0005215000000000 ] - [ 0.0021888100000000, 0.0000000000000000, 0.0013380200000000 ] - [ 0.0147769400000000, 0.0022821300000000, -0.0005215000000000 ] - [ -0.0049290600000000, 0.0018477900000000, -0.0033073800000000 ] - [ -0.0012157300000000, 0.0000000000000000, -0.0002659600000000 ] - [ -0.0049290600000000, -0.0018477900000000, -0.0033073800000000 ] - [ -0.0016413400000000, 0.0000000000000000, -0.0005307700000000 ] - [ -0.0009591800000000, 0.0005037600000000, -0.0002607400000000 ] - [ -0.0009591800000000, -0.0005037600000000, -0.0002607400000000 ] - [ -0.0028968600000000, 0.0004907600000000, 0.0024240100000000 ] - [ -0.0009542300000000, 0.0000000000000000, 0.0003004400000000 ] - [ -0.0028968600000000, -0.0004907600000000, 0.0024240100000000 ] - [ -0.0089273100000000, 0.0000000000000000, 0.0000253900000000 ] - [ -0.0038474100000000, 0.0016350500000000, -0.0005038900000000 ] - [ -0.0038474100000000, -0.0016350500000000, -0.0005038900000000 ] - [ -0.0062859700000000, 0.0000000000000000, -0.0000103100000000 ] - [ -0.0025908700000000, -0.0018042900000000, 0.0004659300000000 ] - [ -0.0025908700000000, 0.0018042900000000, 0.0004659300000000 ] - [ -0.0048331000000000, -0.0006680200000000, -0.0011518000000000 ] - [ -0.0010742500000000, 0.0000000000000000, -0.0002718000000000 ] - [ -0.0048331000000000, 0.0006680200000000, -0.0011518000000000 ] - [ -0.0033316000000000, -0.0006382000000000, 0.0022693900000000 ] - [ -0.0010782800000000, 0.0000000000000000, 0.0003737600000000 ] - [ -0.0033316000000000, 0.0006382000000000, 0.0022693900000000 ] - [ -0.0044751900000000, 0.0000000000000000, -0.0015075700000000 ] - [ -0.0017970600000000, -0.0013425200000000, -0.0008993400000000 ] - [ -0.0017970600000000, 0.0013425200000000, -0.0008993400000000 ] - [ -0.0009223900000000, 0.0000000000000000, 0.0004758900000000 ] - [ -0.0003853900000000, -0.0008718400000000, 0.0001333100000000 ] - [ -0.0003853900000000, 0.0008718400000000, 0.0001333100000000 ] - [ -0.0017961900000000, -0.0002345400000000, -0.0015620300000000 ] - [ -0.0006627800000000, 0.0000000000000000, -0.0002661900000000 ] - [ -0.0017961900000000, 0.0002345400000000, -0.0015620300000000 ] - [ 0.0011958900000000, -0.0012000500000000, 0.0015198200000000 ] - [ 0.0011079000000000, 0.0000000000000000, 0.0001313900000000 ] - [ 0.0011958900000000, 0.0012000500000000, 0.0015198200000000 ] - [ 0.0183353800000000, 0.0000000000000000, 0.0008027300000000 ] - [ 0.0025085200000000, -0.0036983000000000, 0.0026673500000000 ] - [ 0.0025085200000000, 0.0036983000000000, 0.0026673500000000 ]- atom: 4 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0166362700000000, 0.0000000000000000, 0.0064447500000000 ] - [ 0.0048103900000000, -0.0001466100000000, 0.0006449200000000 ] - [ 0.0048103900000000, 0.0001466100000000, 0.0006449200000000 ] - [ 0.1357799600000000, 0.0000000000000000, -0.0124100300000000 ] - [ 0.0162709900000000, -0.0010966500000000, 0.0026860100000000 ] - [ 0.0162709900000000, 0.0010966500000000, 0.0026860100000000 ] - [ -0.0009155100000000, 0.0004284900000000, -0.0001144700000000 ] - [ -0.0005746500000000, 0.0000000000000000, -0.0003209700000000 ] - [ -0.0009155100000000, -0.0004284900000000, -0.0001144700000000 ] - [ -0.0127213300000000, 0.0120221300000000, 0.0112083100000000 ] - [ -0.0008208400000000, 0.0000000000000000, 0.0001879500000000 ] - [ -0.0127213300000000, -0.0120221300000000, 0.0112083100000000 ] - [ -0.0075618400000000, 0.0000000000000000, 0.0004621700000000 ] - [ -0.0038092700000000, 0.0008373100000000, 0.0004988100000000 ] - [ -0.0038092700000000, -0.0008373100000000, 0.0004988100000000 ] - [ -0.0046659100000000, 0.0000000000000000, -0.0004628800000000 ] - [ -0.0028107800000000, 0.0002521300000000, -0.0005835200000000 ] - [ -0.0028107800000000, -0.0002521300000000, -0.0005835200000000 ] - [ -0.0201838500000000, -0.0161421300000000, 0.0097919700000000 ] - [ -0.0010044400000000, 0.0000000000000000, 0.0001675100000000 ] - [ -0.0201838500000000, 0.0161421300000000, 0.0097919700000000 ] - [ -0.0073695800000000, -0.0042840400000000, -0.0115117300000000 ] - [ -0.0001511000000000, 0.0000000000000000, -0.0005194800000000 ] - [ -0.0073695800000000, 0.0042840400000000, -0.0115117300000000 ] - [ 0.0158360600000000, 0.0000000000000000, 0.0111835100000000 ] - [ 0.0043028600000000, 0.0020650200000000, -0.0004699300000000 ] - [ 0.0043028600000000, -0.0020650200000000, -0.0004699300000000 ] - [ -0.0075481600000000, 0.0172522100000000, -0.0198290900000000 ] - [ -0.0012032900000000, 0.0000000000000000, 0.0004430000000000 ] - [ -0.0075481600000000, -0.0172522100000000, -0.0198290900000000 ] - [ -0.0109181400000000, 0.0000000000000000, -0.0024781400000000 ] - [ -0.0045738700000000, -0.0021478600000000, -0.0007328400000000 ] - [ -0.0045738700000000, 0.0021478600000000, -0.0007328400000000 ] - [ -0.0004109700000000, -0.0009619400000000, 0.0009438400000000 ] - [ 0.0002816500000000, 0.0000000000000000, 0.0000630500000000 ] - [ -0.0004109700000000, 0.0009619400000000, 0.0009438400000000 ] - [ -0.0134959000000000, 0.0031825100000000, 0.0013897500000000 ] - [ -0.0020990800000000, 0.0000000000000000, -0.0004053300000000 ] - [ -0.0134959000000000, -0.0031825100000000, 0.0013897500000000 ] - [ -0.0070997500000000, 0.0000000000000000, 0.0061924200000000 ] - [ -0.0027636700000000, 0.0014182800000000, 0.0020706200000000 ] - [ -0.0027636700000000, -0.0014182800000000, 0.0020706200000000 ] - [ -0.0024038900000000, 0.0000000000000000, -0.0020902200000000 ] - [ -0.0007325600000000, -0.0009297600000000, -0.0006477200000000 ] - [ -0.0007325600000000, 0.0009297600000000, -0.0006477200000000 ] - [ -0.0024757800000000, -0.0052708700000000, -0.0028988300000000 ] - [ -0.0008793900000000, 0.0000000000000000, -0.0003509200000000 ] - [ -0.0024757800000000, 0.0052708700000000, -0.0028988300000000 ] - [ -0.0028994800000000, -0.0024033500000000, 0.0041300600000000 ] - [ -0.0009472800000000, 0.0000000000000000, 0.0017668000000000 ] - [ -0.0028994800000000, 0.0024033500000000, 0.0041300600000000 ] - [ -0.0137364500000000, 0.0000000000000000, 0.0013769300000000 ] - [ -0.0022494600000000, -0.0020559400000000, -0.0005821800000000 ] - [ -0.0022494600000000, 0.0020559400000000, -0.0005821800000000 ] - [ -0.0167008100000000, 0.0000000000000000, -0.0017315400000000 ] - [ -0.0017473400000000, -0.0061281400000000, 0.0017614300000000 ] - [ -0.0017473400000000, 0.0061281400000000, 0.0017614300000000 ] - [ -0.0153430800000000, 0.0028682800000000, 0.0006155300000000 ] - [ -0.0023190800000000, 0.0000000000000000, -0.0011962700000000 ] - [ -0.0153430800000000, -0.0028682800000000, 0.0006155300000000 ] - [ 0.0054474100000000, -0.0018501300000000, 0.0033153700000000 ] - [ 0.0017430200000000, 0.0000000000000000, 0.0002633400000000 ] - [ 0.0054474100000000, 0.0018501300000000, 0.0033153700000000 ] - [ 0.0018258400000000, 0.0000000000000000, 0.0002457900000000 ] - [ 0.0011506800000000, -0.0005044600000000, -0.0000232400000000 ] - [ 0.0011506800000000, 0.0005044600000000, -0.0000232400000000 ] - [ 0.0026967600000000, -0.0004928500000000, -0.0021450200000000 ] - [ 0.0007577600000000, 0.0000000000000000, -0.0000151500000000 ] - [ 0.0026967600000000, 0.0004928500000000, -0.0021450200000000 ] - [ 0.0084315700000000, 0.0000000000000000, -0.0000543300000000 ] - [ 0.0033145900000000, -0.0016401400000000, 0.0005024200000000 ] - [ 0.0033145900000000, 0.0016401400000000, 0.0005024200000000 ] - [ 0.0063868800000000, 0.0000000000000000, -0.0001218300000000 ] - [ 0.0027155400000000, 0.0017946900000000, -0.0006095500000000 ] - [ 0.0027155400000000, -0.0017946900000000, -0.0006095500000000 ] - [ 0.0046526700000000, 0.0006426700000000, 0.0013280200000000 ] - [ 0.0008904200000000, 0.0000000000000000, 0.0004525100000000 ] - [ 0.0046526700000000, -0.0006426700000000, 0.0013280200000000 ] - [ 0.0033248200000000, 0.0006329700000000, -0.0023550400000000 ] - [ 0.0010742300000000, 0.0000000000000000, -0.0004716100000000 ] - [ 0.0033248200000000, -0.0006329700000000, -0.0023550400000000 ] - [ 0.0044801500000000, 0.0000000000000000, 0.0013856700000000 ] - [ 0.0018073700000000, 0.0013380300000000, 0.0008014900000000 ] - [ 0.0018073700000000, -0.0013380300000000, 0.0008014900000000 ] - [ 0.0011109400000000, 0.0000000000000000, -0.0002922600000000 ] - [ 0.0005721900000000, 0.0008683200000000, 0.0000510800000000 ] - [ 0.0005721900000000, -0.0008683200000000, 0.0000510800000000 ] - [ 0.0016725500000000, 0.0002324700000000, 0.0014177300000000 ] - [ 0.0005374700000000, 0.0000000000000000, 0.0001258600000000 ] - [ 0.0016725500000000, -0.0002324700000000, 0.0014177300000000 ] - [ -0.0006641500000000, 0.0012009000000000, -0.0015181900000000 ] - [ -0.0005703600000000, 0.0000000000000000, -0.0001327600000000 ] - [ -0.0006641500000000, -0.0012009000000000, -0.0015181900000000 ] - [ -0.0175589700000000, 0.0000000000000000, -0.0012087400000000 ] - [ -0.0023025500000000, 0.0036906400000000, -0.0023854000000000 ] - [ -0.0023025500000000, -0.0036906400000000, -0.0023854000000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000409100000000, -0.0050510500000000, -0.0002595700000000 ] - [ 0.0002326600000000, 0.0019127000000000, -0.0038873300000000 ] - [ -0.0001429700000000, 0.0019370300000000, 0.0032257500000000 ] - [ -0.0000751900000000, -0.1401184300000000, 0.0001946700000000 ] - [ -0.0011406200000000, 0.0300370600000000, -0.0003119000000000 ] - [ 0.0009965900000000, 0.0296967500000000, 0.0007121800000000 ] - [ -0.0003536100000000, -0.0010327200000000, 0.0000309800000000 ] - [ 0.0000697900000000, 0.0020533100000000, 0.0002017800000000 ] - [ 0.0005083900000000, -0.0010168400000000, 0.0003794100000000 ] - [ -0.0108127500000000, -0.0011426100000000, 0.0125396500000000 ] - [ -0.0000561300000000, 0.0059274500000000, -0.0003162800000000 ] - [ 0.0106693400000000, -0.0010874900000000, -0.0131183200000000 ] - [ 0.0000532800000000, -0.0048583000000000, 0.0003228000000000 ] - [ -0.0006002500000000, 0.0024121300000000, -0.0006924600000000 ] - [ 0.0006929900000000, 0.0024241200000000, 0.0013285700000000 ] - [ -0.0000706300000000, -0.0028975900000000, -0.0001994100000000 ] - [ 0.0001789800000000, 0.0014507500000000, 0.0004788100000000 ] - [ -0.0003242800000000, 0.0014548600000000, -0.0008782800000000 ] - [ 0.0163638800000000, -0.0005856100000000, -0.0132787400000000 ] - [ 0.0000845100000000, 0.0064988200000000, -0.0002015700000000 ] - [ -0.0161339200000000, -0.0005114300000000, 0.0128027300000000 ] - [ 0.0096942100000000, -0.0018232100000000, 0.0140174300000000 ] - [ -0.0000403900000000, 0.0053675500000000, 0.0003218100000000 ] - [ -0.0097508300000000, -0.0018033900000000, -0.0133296100000000 ] - [ -0.0000915900000000, -0.0062695400000000, -0.0001232600000000 ] - [ -0.0012281500000000, 0.0026208500000000, 0.0035723400000000 ] - [ 0.0010495700000000, 0.0026387100000000, -0.0037065700000000 ] - [ -0.0098710600000000, -0.0023111100000000, -0.0255845900000000 ] - [ 0.0000826600000000, 0.0104416700000000, -0.0000878200000000 ] - [ 0.0099824100000000, -0.0021602100000000, 0.0252582900000000 ] - [ -0.0000845900000000, -0.0070828300000000, 0.0000750600000000 ] - [ -0.0002502700000000, 0.0035289000000000, -0.0000195200000000 ] - [ 0.0000715900000000, 0.0035302500000000, 0.0001794600000000 ] - [ -0.0001322900000000, -0.0010563300000000, -0.0000364200000000 ] - [ 0.0000886400000000, 0.0020878500000000, 0.0000800600000000 ] - [ 0.0002903100000000, -0.0010472300000000, 0.0002080900000000 ] - [ -0.0012080900000000, 0.0144141700000000, -0.0004410300000000 ] - [ -0.0001092800000000, -0.0083086200000000, -0.0001464000000000 ] - [ 0.0017516300000000, 0.0132267200000000, 0.0004312300000000 ] - [ -0.0002495100000000, 0.0068426300000000, 0.0000155100000000 ] - [ -0.0001336000000000, -0.0028481400000000, -0.0021142600000000 ] - [ -0.0004062300000000, -0.0028468000000000, 0.0021241000000000 ] - [ 0.0000632300000000, 0.0016724900000000, 0.0000611200000000 ] - [ 0.0006367100000000, -0.0007995500000000, 0.0003003400000000 ] - [ -0.0004916600000000, -0.0008092800000000, -0.0001773500000000 ] - [ 0.0001808500000000, 0.0025091300000000, -0.0015473400000000 ] - [ -0.0000821000000000, -0.0040760900000000, -0.0000957900000000 ] - [ -0.0003469900000000, 0.0024485700000000, 0.0013652300000000 ] - [ 0.0005081200000000, 0.0022136500000000, 0.0008854900000000 ] - [ -0.0000064400000000, -0.0037411800000000, 0.0000626000000000 ] - [ -0.0005172100000000, 0.0021632900000000, -0.0007792800000000 ] - [ 0.0000394500000000, 0.0109041700000000, -0.0000262900000000 ] - [ 0.0019037900000000, -0.0034626700000000, -0.0040262800000000 ] - [ -0.0018684800000000, -0.0034545000000000, 0.0041225700000000 ] - [ 0.0000395700000000, 0.0225086700000000, -0.0001586000000000 ] - [ 0.0007577800000000, -0.0080027100000000, 0.0041709900000000 ] - [ -0.0005730900000000, -0.0079837900000000, -0.0043259200000000 ] - [ -0.0028703800000000, 0.0157222700000000, 0.0050044600000000 ] - [ -0.0000621000000000, -0.0066186300000000, 0.0000675200000000 ] - [ 0.0020163100000000, 0.0147534000000000, -0.0049162600000000 ] - [ 0.0034089300000000, 0.0015647400000000, 0.0039442300000000 ] - [ 0.0002691000000000, -0.0024980200000000, 0.0000107600000000 ] - [ -0.0028857900000000, 0.0015365700000000, -0.0039171700000000 ] - [ 0.0000948100000000, 0.0017257800000000, -0.0001455500000000 ] - [ -0.0000592600000000, -0.0008653900000000, 0.0002087900000000 ] - [ 0.0002528600000000, -0.0008706500000000, -0.0004934400000000 ] - [ 0.0013175500000000, 0.0007334600000000, -0.0017124100000000 ] - [ -0.0000953100000000, -0.0014364700000000, 0.0001395600000000 ] - [ -0.0015129600000000, 0.0007275500000000, 0.0019910300000000 ] - [ -0.0002674200000000, 0.0047141900000000, -0.0000090000000000 ] - [ 0.0004195900000000, -0.0022880800000000, -0.0008608700000000 ] - [ -0.0009545400000000, -0.0022971800000000, 0.0008411900000000 ] - [ 0.0000745800000000, 0.0036843900000000, -0.0000630200000000 ] - [ -0.0003429800000000, -0.0017324200000000, 0.0000476800000000 ] - [ 0.0004846900000000, -0.0017435800000000, -0.0001749500000000 ] - [ -0.0044348800000000, 0.0014485600000000, -0.0002416500000000 ] - [ -0.0000866200000000, -0.0028322600000000, 0.0000902400000000 ] - [ 0.0042514300000000, 0.0014442600000000, 0.0004270400000000 ] - [ -0.0010378400000000, 0.0007711600000000, 0.0022854900000000 ] - [ -0.0000066600000000, -0.0015522700000000, -0.0000519700000000 ] - [ 0.0010224200000000, 0.0007625600000000, -0.0024048500000000 ] - [ 0.0000027800000000, 0.0041021300000000, -0.0000577900000000 ] - [ -0.0007711600000000, -0.0020263400000000, -0.0004809000000000 ] - [ 0.0007860500000000, -0.0020294000000000, 0.0003605100000000 ] - [ 0.0000844800000000, 0.0023973500000000, 0.0000886300000000 ] - [ 0.0002759200000000, -0.0012145100000000, 0.0001551600000000 ] - [ -0.0001040700000000, -0.0012068700000000, 0.0000253900000000 ] - [ -0.0012632100000000, 0.0006198000000000, -0.0023751600000000 ] - [ -0.0000698200000000, -0.0012248200000000, -0.0000715000000000 ] - [ 0.0011208800000000, 0.0006150500000000, 0.0022404400000000 ] - [ 0.0001769300000000, 0.0010198800000000, 0.0000881800000000 ] - [ 0.0002622200000000, -0.0018976000000000, -0.0000064600000000 ] - [ 0.0003690400000000, 0.0009969700000000, -0.0001167700000000 ] - [ 0.0000843800000000, 0.0178015200000000, 0.0001740600000000 ] - [ -0.0020652600000000, -0.0047784500000000, 0.0039426800000000 ] - [ 0.0022356400000000, -0.0047636500000000, -0.0036322000000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0014548300000000, 0.0000000000000000, 0.0277820400000000 ] - [ -0.0000010500000000, -0.0035508000000000, 0.0018196800000000 ] - [ -0.0000010500000000, 0.0035508000000000, 0.0018196800000000 ] - [ 0.0134773500000000, 0.0000000000000000, -0.1305761400000000 ] - [ -0.0025414100000000, 0.0004675500000000, -0.0058928300000000 ] - [ -0.0025414100000000, -0.0004675500000000, -0.0058928300000000 ] - [ -0.0002597600000000, 0.0001794300000000, 0.0070589600000000 ] - [ -0.0004539500000000, 0.0000000000000000, 0.0019562900000000 ] - [ -0.0002597600000000, -0.0001794300000000, 0.0070589600000000 ] - [ -0.0112459400000000, 0.0126617500000000, -0.0041726300000000 ] - [ -0.0006739900000000, 0.0000000000000000, -0.0010909200000000 ] - [ -0.0112459400000000, -0.0126617500000000, -0.0041726300000000 ] - [ 0.0018911500000000, 0.0000000000000000, 0.0027072300000000 ] - [ 0.0006244100000000, -0.0018128300000000, 0.0012386100000000 ] - [ 0.0006244100000000, 0.0018128300000000, 0.0012386100000000 ] - [ -0.0003382900000000, 0.0000000000000000, 0.0027589100000000 ] - [ -0.0004539100000000, 0.0006815600000000, 0.0013410400000000 ] - [ -0.0004539100000000, -0.0006815600000000, 0.0013410400000000 ] - [ -0.0099863900000000, -0.0130364300000000, -0.0085267000000000 ] - [ -0.0003014200000000, 0.0000000000000000, -0.0017850900000000 ] - [ -0.0099863900000000, 0.0130364300000000, -0.0085267000000000 ] - [ 0.0092327200000000, 0.0076526600000000, 0.0030741100000000 ] - [ 0.0008347100000000, 0.0000000000000000, -0.0000758200000000 ] - [ 0.0092327200000000, -0.0076526600000000, 0.0030741100000000 ] - [ -0.0025095000000000, 0.0000000000000000, 0.0313099700000000 ] - [ 0.0003317200000000, 0.0050909600000000, 0.0017303100000000 ] - [ 0.0003317200000000, -0.0050909600000000, 0.0017303100000000 ] - [ 0.0108584100000000, -0.0236216500000000, 0.0026784700000000 ] - [ 0.0001683400000000, 0.0000000000000000, -0.0010587300000000 ] - [ 0.0108584100000000, 0.0236216500000000, 0.0026784700000000 ] - [ -0.0012763600000000, 0.0000000000000000, -0.0053100200000000 ] - [ -0.0006784300000000, 0.0002619900000000, -0.0023276200000000 ] - [ -0.0006784300000000, -0.0002619900000000, -0.0023276200000000 ] - [ -0.0022015300000000, -0.0006028400000000, 0.0041994300000000 ] - [ -0.0002214600000000, 0.0000000000000000, 0.0015509400000000 ] - [ -0.0022015300000000, 0.0006028400000000, 0.0041994300000000 ] - [ 0.0007504500000000, 0.0020299900000000, 0.0160126700000000 ] - [ -0.0000224100000000, 0.0000000000000000, 0.0013990300000000 ] - [ 0.0007504500000000, -0.0020299900000000, 0.0160126700000000 ] - [ -0.0060793200000000, 0.0000000000000000, -0.0105731000000000 ] - [ -0.0008132000000000, -0.0017039400000000, -0.0004156300000000 ] - [ -0.0008132000000000, 0.0017039400000000, -0.0004156300000000 ] - [ -0.0001439100000000, 0.0000000000000000, -0.0081399400000000 ] - [ 0.0000027000000000, -0.0009372200000000, -0.0036459000000000 ] - [ 0.0000027000000000, 0.0009372200000000, -0.0036459000000000 ] - [ 0.0014533800000000, -0.0079212900000000, -0.0052281600000000 ] - [ 0.0003402400000000, 0.0000000000000000, -0.0008429700000000 ] - [ 0.0014533800000000, 0.0079212900000000, -0.0052281600000000 ] - [ -0.0010731600000000, 0.0049940000000000, -0.0055849000000000 ] - [ -0.0004399700000000, 0.0000000000000000, -0.0010927300000000 ] - [ -0.0010731600000000, -0.0049940000000000, -0.0055849000000000 ] - [ -0.0079340000000000, 0.0000000000000000, 0.0178426600000000 ] - [ 0.0002235100000000, -0.0019443100000000, 0.0020264600000000 ] - [ 0.0002235100000000, 0.0019443100000000, 0.0020264600000000 ] - [ 0.0042369300000000, 0.0000000000000000, 0.0178823300000000 ] - [ 0.0003650000000000, 0.0015285800000000, 0.0010643800000000 ] - [ 0.0003650000000000, -0.0015285800000000, 0.0010643800000000 ] - [ -0.0005641100000000, 0.0027123900000000, 0.0156537100000000 ] - [ 0.0004413200000000, 0.0000000000000000, 0.0021705700000000 ] - [ -0.0005641100000000, -0.0027123900000000, 0.0156537100000000 ] - [ -0.0032348700000000, 0.0034527100000000, -0.0007459200000000 ] - [ 0.0003000000000000, 0.0000000000000000, 0.0001145200000000 ] - [ -0.0032348700000000, -0.0034527100000000, -0.0007459200000000 ] - [ 0.0002971600000000, 0.0000000000000000, -0.0029061200000000 ] - [ 0.0003845900000000, 0.0000842200000000, -0.0016824400000000 ] - [ 0.0003845900000000, -0.0000842200000000, -0.0016824400000000 ] - [ 0.0011275200000000, -0.0005866000000000, -0.0018547300000000 ] - [ 0.0000578400000000, 0.0000000000000000, -0.0005002600000000 ] - [ 0.0011275200000000, 0.0005866000000000, -0.0018547300000000 ] - [ 0.0033357700000000, 0.0000000000000000, 0.0030937600000000 ] - [ 0.0010471700000000, -0.0013311000000000, 0.0015047000000000 ] - [ 0.0010471700000000, 0.0013311000000000, 0.0015047000000000 ] - [ 0.0034958400000000, 0.0000000000000000, 0.0034562800000000 ] - [ 0.0012264400000000, 0.0011485500000000, 0.0014769300000000 ] - [ 0.0012264400000000, -0.0011485500000000, 0.0014769300000000 ] - [ -0.0004110200000000, -0.0002990100000000, 0.0026210500000000 ] - [ 0.0002375100000000, 0.0000000000000000, 0.0012805900000000 ] - [ -0.0004110200000000, 0.0002990100000000, 0.0026210500000000 ] - [ 0.0005506900000000, 0.0009495800000000, -0.0007451200000000 ] - [ -0.0004266500000000, 0.0000000000000000, -0.0001806300000000 ] - [ 0.0005506900000000, -0.0009495800000000, -0.0007451200000000 ] - [ -0.0023213000000000, 0.0000000000000000, 0.0002360200000000 ] - [ -0.0010461600000000, -0.0008512800000000, 0.0000429800000000 ] - [ -0.0010461600000000, 0.0008512800000000, 0.0000429800000000 ] - [ 0.0008457700000000, 0.0000000000000000, -0.0019401800000000 ] - [ 0.0005621300000000, 0.0004028800000000, -0.0010138200000000 ] - [ 0.0005621300000000, -0.0004028800000000, -0.0010138200000000 ] - [ -0.0003994900000000, -0.0004073400000000, -0.0025346900000000 ] - [ 0.0000464500000000, 0.0000000000000000, -0.0012545300000000 ] - [ -0.0003994900000000, 0.0004073400000000, -0.0025346900000000 ] - [ 0.0019979800000000, 0.0024971100000000, -0.0033740100000000 ] - [ 0.0007405300000000, 0.0000000000000000, -0.0008518000000000 ] - [ 0.0019979800000000, -0.0024971100000000, -0.0033740100000000 ] - [ -0.0009811400000000, 0.0000000000000000, 0.0171057300000000 ] - [ 0.0001325500000000, 0.0017886000000000, 0.0019676800000000 ] - [ 0.0001325500000000, -0.0017886000000000, 0.0019676800000000 ]- atom: 4 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0012946500000000, 0.0000000000000000, -0.0286956200000000 ] - [ 0.0001089100000000, 0.0035738200000000, -0.0024337200000000 ] - [ 0.0001089100000000, -0.0035738200000000, -0.0024337200000000 ] - [ -0.0125617800000000, 0.0000000000000000, 0.1323553000000000 ] - [ 0.0024183500000000, -0.0005562600000000, 0.0062867400000000 ] - [ 0.0024183500000000, 0.0005562600000000, 0.0062867400000000 ] - [ 0.0003711200000000, -0.0001690900000000, -0.0066461500000000 ] - [ 0.0005891000000000, 0.0000000000000000, -0.0015486900000000 ] - [ 0.0003711200000000, 0.0001690900000000, -0.0066461500000000 ] - [ 0.0110739700000000, -0.0125963500000000, 0.0034699000000000 ] - [ 0.0005722300000000, 0.0000000000000000, 0.0004430200000000 ] - [ 0.0110739700000000, 0.0125963500000000, 0.0034699000000000 ] - [ -0.0017941800000000, 0.0000000000000000, -0.0020602100000000 ] - [ -0.0005234100000000, 0.0018140100000000, -0.0005944800000000 ] - [ -0.0005234100000000, -0.0018140100000000, -0.0005944800000000 ] - [ 0.0001999500000000, 0.0000000000000000, -0.0031641800000000 ] - [ 0.0003109800000000, -0.0006754500000000, -0.0017467500000000 ] - [ 0.0003109800000000, 0.0006754500000000, -0.0017467500000000 ] - [ 0.0101092700000000, 0.0130451600000000, 0.0082065300000000 ] - [ 0.0004299400000000, 0.0000000000000000, 0.0013920000000000 ] - [ 0.0101092700000000, -0.0130451600000000, 0.0082065300000000 ] - [ -0.0092848900000000, -0.0075733100000000, -0.0025124300000000 ] - [ -0.0009412700000000, 0.0000000000000000, 0.0006931300000000 ] - [ -0.0092848900000000, 0.0075733100000000, -0.0025124300000000 ] - [ 0.0022190100000000, 0.0000000000000000, -0.0311516700000000 ] - [ -0.0004984100000000, -0.0050435000000000, -0.0019151200000000 ] - [ -0.0004984100000000, 0.0050435000000000, -0.0019151200000000 ] - [ -0.0107658600000000, 0.0237763400000000, -0.0027660000000000 ] - [ 0.0000223900000000, 0.0000000000000000, 0.0008991200000000 ] - [ -0.0107658600000000, -0.0237763400000000, -0.0027660000000000 ] - [ 0.0010819400000000, 0.0000000000000000, 0.0054676500000000 ] - [ 0.0004892000000000, -0.0002692900000000, 0.0024931700000000 ] - [ 0.0004892000000000, 0.0002692900000000, 0.0024931700000000 ] - [ 0.0023962800000000, 0.0006058700000000, -0.0040118200000000 ] - [ 0.0004011900000000, 0.0000000000000000, -0.0013736700000000 ] - [ 0.0023962800000000, -0.0006058700000000, -0.0040118200000000 ] - [ -0.0008899300000000, -0.0019516500000000, -0.0163202100000000 ] - [ -0.0001588800000000, 0.0000000000000000, -0.0016746100000000 ] - [ -0.0008899300000000, 0.0019516500000000, -0.0163202100000000 ] - [ 0.0054590700000000, 0.0000000000000000, 0.0104450000000000 ] - [ 0.0002771200000000, 0.0016968900000000, 0.0004306100000000 ] - [ 0.0002771200000000, -0.0016968900000000, 0.0004306100000000 ] - [ 0.0002965200000000, 0.0000000000000000, 0.0082756800000000 ] - [ 0.0001239500000000, 0.0009221200000000, 0.0037820500000000 ] - [ 0.0001239500000000, -0.0009221200000000, 0.0037820500000000 ] - [ -0.0016122100000000, 0.0078565200000000, 0.0050131900000000 ] - [ -0.0005233900000000, 0.0000000000000000, 0.0006641200000000 ] - [ -0.0016122100000000, -0.0078565200000000, 0.0050131900000000 ] - [ 0.0010875000000000, -0.0050203600000000, 0.0056866100000000 ] - [ 0.0004380800000000, 0.0000000000000000, 0.0011743300000000 ] - [ 0.0010875000000000, 0.0050203600000000, 0.0056866100000000 ] - [ 0.0069053800000000, 0.0000000000000000, -0.0164415500000000 ] - [ -0.0002251100000000, 0.0019332600000000, -0.0019034900000000 ] - [ -0.0002251100000000, -0.0019332600000000, -0.0019034900000000 ] - [ -0.0048960000000000, 0.0000000000000000, -0.0192908700000000 ] - [ -0.0001804300000000, -0.0015066200000000, -0.0012769200000000 ] - [ -0.0001804300000000, 0.0015066200000000, -0.0012769200000000 ] - [ 0.0004673500000000, -0.0028046800000000, -0.0155450700000000 ] - [ -0.0005848400000000, 0.0000000000000000, -0.0020233100000000 ] - [ 0.0004673500000000, 0.0028046800000000, -0.0155450700000000 ] - [ 0.0037623200000000, -0.0034619000000000, 0.0007323200000000 ] - [ 0.0002284700000000, 0.0000000000000000, -0.0001186900000000 ] - [ 0.0037623200000000, 0.0034619000000000, 0.0007323200000000 ] - [ -0.0000926400000000, 0.0000000000000000, 0.0026138100000000 ] - [ -0.0001843600000000, -0.0000899800000000, 0.0013931500000000 ] - [ -0.0001843600000000, 0.0000899800000000, 0.0013931500000000 ] - [ -0.0013121900000000, 0.0005859400000000, 0.0021448400000000 ] - [ -0.0002514900000000, 0.0000000000000000, 0.0007882900000000 ] - [ -0.0013121900000000, -0.0005859400000000, 0.0021448400000000 ] - [ -0.0038443900000000, 0.0000000000000000, -0.0030743500000000 ] - [ -0.0015749800000000, 0.0013261400000000, -0.0014960300000000 ] - [ -0.0015749800000000, -0.0013261400000000, -0.0014960300000000 ] - [ -0.0033688100000000, 0.0000000000000000, -0.0036094100000000 ] - [ -0.0010930500000000, -0.0011480100000000, -0.0016227700000000 ] - [ -0.0010930500000000, 0.0011480100000000, -0.0016227700000000 ] - [ 0.0002418200000000, 0.0002989700000000, -0.0024304500000000 ] - [ -0.0004178800000000, 0.0000000000000000, -0.0010938600000000 ] - [ 0.0002418200000000, -0.0002989700000000, -0.0024304500000000 ] - [ -0.0005504200000000, -0.0009466900000000, 0.0006321700000000 ] - [ 0.0004233200000000, 0.0000000000000000, 0.0000769100000000 ] - [ -0.0005504200000000, 0.0009466900000000, 0.0006321700000000 ] - [ 0.0023128000000000, 0.0000000000000000, -0.0003129200000000 ] - [ 0.0010505600000000, 0.0008479600000000, -0.0001337500000000 ] - [ 0.0010505600000000, -0.0008479600000000, -0.0001337500000000 ] - [ -0.0006639300000000, 0.0000000000000000, 0.0021156600000000 ] - [ -0.0003798600000000, -0.0004045700000000, 0.0011937700000000 ] - [ -0.0003798600000000, 0.0004045700000000, 0.0011937700000000 ] - [ 0.0002650700000000, 0.0004011300000000, 0.0023927300000000 ] - [ -0.0001729400000000, 0.0000000000000000, 0.0011127000000000 ] - [ 0.0002650700000000, -0.0004011300000000, 0.0023927300000000 ] - [ -0.0014799400000000, -0.0025097800000000, 0.0033680000000000 ] - [ -0.0002122100000000, 0.0000000000000000, 0.0008476100000000 ] - [ -0.0014799400000000, 0.0025097800000000, 0.0033680000000000 ] - [ 0.0020851500000000, 0.0000000000000000, -0.0180512400000000 ] - [ 0.0000586400000000, -0.0017879900000000, -0.0017103700000000 ] - [ 0.0000586400000000, 0.0017879900000000, -0.0017103700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0069235400000000, 0.0000000000000000, 0.0001512300000000 ] - [ -0.0030434200000000, 0.0006238900000000, -0.0012840400000000 ] - [ -0.0030434200000000, -0.0006238900000000, -0.0012840400000000 ] - [ -0.0160259800000000, 0.0000000000000000, -0.0021391000000000 ] - [ -0.0044660000000000, 0.0011391100000000, 0.0006213100000000 ] - [ -0.0044660000000000, -0.0011391100000000, 0.0006213100000000 ] - [ 0.0077356600000000, -0.0098823700000000, -0.0105739100000000 ] - [ 0.0013686000000000, 0.0000000000000000, 0.0001266900000000 ] - [ 0.0077356600000000, 0.0098823700000000, -0.0105739100000000 ] - [ 0.0121531100000000, -0.0138555600000000, 0.0088390000000000 ] - [ 0.0015394100000000, 0.0000000000000000, -0.0001472200000000 ] - [ 0.0121531100000000, 0.0138555600000000, 0.0088390000000000 ] - [ 0.0029486000000000, 0.0000000000000000, -0.0001791100000000 ] - [ 0.0019680000000000, 0.0001374600000000, -0.0002593200000000 ] - [ 0.0019680000000000, -0.0001374600000000, -0.0002593200000000 ] - [ 0.0107493400000000, 0.0000000000000000, 0.0009743700000000 ] - [ 0.0044208900000000, 0.0001720900000000, 0.0003835000000000 ] - [ 0.0044208900000000, -0.0001720900000000, 0.0003835000000000 ] - [ 0.0005581300000000, -0.0002092700000000, -0.0024985100000000 ] - [ -0.0001371200000000, 0.0000000000000000, -0.0005108100000000 ] - [ 0.0005581300000000, 0.0002092700000000, -0.0024985100000000 ] - [ 0.0199911800000000, 0.0257642300000000, -0.0100868500000000 ] - [ -0.0010239400000000, 0.0000000000000000, 0.0003049300000000 ] - [ 0.0199911800000000, -0.0257642300000000, -0.0100868500000000 ] - [ -0.3678893900000000, 0.0000000000000000, 0.0408674900000000 ] - [ -0.0072824600000000, -0.0085349600000000, 0.0006497900000000 ] - [ -0.0072824600000000, 0.0085349600000000, 0.0006497900000000 ] - [ 0.0011528800000000, -0.0004433200000000, 0.0005627800000000 ] - [ 0.0006337900000000, 0.0000000000000000, -0.0002425000000000 ] - [ 0.0011528800000000, 0.0004433200000000, 0.0005627800000000 ] - [ 0.0064300800000000, 0.0000000000000000, -0.0036710000000000 ] - [ 0.0033761400000000, 0.0016154800000000, -0.0009616400000000 ] - [ 0.0033761400000000, -0.0016154800000000, -0.0009616400000000 ] - [ 0.0017198200000000, 0.0024462300000000, 0.0044805500000000 ] - [ -0.0004375000000000, 0.0000000000000000, 0.0003335000000000 ] - [ 0.0017198200000000, -0.0024462300000000, 0.0044805500000000 ] - [ 0.0028264000000000, -0.0034578700000000, 0.0074954700000000 ] - [ 0.0007962900000000, 0.0000000000000000, 0.0002161200000000 ] - [ 0.0028264000000000, 0.0034578700000000, 0.0074954700000000 ] - [ 0.1949236800000000, 0.0000000000000000, -0.0321744100000000 ] - [ 0.0050738100000000, -0.0023073000000000, -0.0012373200000000 ] - [ 0.0050738100000000, 0.0023073000000000, -0.0012373200000000 ] - [ 0.0342127300000000, 0.0000000000000000, -0.0293275300000000 ] - [ 0.0006760400000000, 0.0030033200000000, 0.0042917000000000 ] - [ 0.0006760400000000, -0.0030033200000000, 0.0042917000000000 ] - [ 0.0273660100000000, -0.0073091800000000, -0.0008679800000000 ] - [ 0.0007612200000000, 0.0000000000000000, -0.0002097200000000 ] - [ 0.0273660100000000, 0.0073091800000000, -0.0008679800000000 ] - [ 0.0006909400000000, 0.0006086600000000, 0.0017454100000000 ] - [ 0.0004977500000000, 0.0000000000000000, 0.0006063100000000 ] - [ 0.0006909400000000, -0.0006086600000000, 0.0017454100000000 ] - [ 0.0470214700000000, 0.0000000000000000, 0.0374807700000000 ] - [ 0.0001634700000000, 0.0032084400000000, -0.0036475200000000 ] - [ 0.0001634700000000, -0.0032084400000000, -0.0036475200000000 ] - [ 0.0002642500000000, 0.0000000000000000, -0.0000723300000000 ] - [ 0.0004085400000000, 0.0009689000000000, -0.0000798300000000 ] - [ 0.0004085400000000, -0.0009689000000000, -0.0000798300000000 ] - [ 0.0012138700000000, 0.0013149700000000, -0.0029250400000000 ] - [ 0.0006891000000000, 0.0000000000000000, -0.0003265200000000 ] - [ 0.0012138700000000, -0.0013149700000000, -0.0029250400000000 ] - [ -0.0007862300000000, 0.0000622200000000, -0.0001066600000000 ] - [ -0.0003757300000000, 0.0000000000000000, 0.0000128900000000 ] - [ -0.0007862300000000, -0.0000622200000000, -0.0001066600000000 ] - [ -0.0027026500000000, 0.0000000000000000, 0.0014979500000000 ] - [ -0.0017683400000000, 0.0010826000000000, 0.0004194400000000 ] - [ -0.0017683400000000, -0.0010826000000000, 0.0004194400000000 ] - [ -0.0052124800000000, 0.0023955500000000, 0.0013744800000000 ] - [ -0.0014984100000000, 0.0000000000000000, 0.0002077600000000 ] - [ -0.0052124800000000, -0.0023955500000000, 0.0013744800000000 ] - [ -0.0058738900000000, 0.0000000000000000, -0.0013483700000000 ] - [ -0.0032247200000000, 0.0012635300000000, -0.0009673100000000 ] - [ -0.0032247200000000, -0.0012635300000000, -0.0009673100000000 ] - [ -0.0007915700000000, 0.0000000000000000, 0.0009597200000000 ] - [ -0.0005007400000000, -0.0005216700000000, 0.0006639300000000 ] - [ -0.0005007400000000, 0.0005216700000000, 0.0006639300000000 ] - [ -0.0029370000000000, -0.0009797300000000, 0.0025826600000000 ] - [ -0.0007446700000000, 0.0000000000000000, 0.0008095200000000 ] - [ -0.0029370000000000, 0.0009797300000000, 0.0025826600000000 ] - [ -0.0009704300000000, -0.0002936700000000, -0.0003177000000000 ] - [ -0.0004089300000000, 0.0000000000000000, -0.0002701500000000 ] - [ -0.0009704300000000, 0.0002936700000000, -0.0003177000000000 ] - [ -0.0092728800000000, 0.0000000000000000, 0.0020763000000000 ] - [ -0.0035509600000000, -0.0040195000000000, -0.0002051700000000 ] - [ -0.0035509600000000, 0.0040195000000000, -0.0002051700000000 ] - [ -0.0016902500000000, 0.0000000000000000, -0.0013713600000000 ] - [ -0.0004714700000000, -0.0013576800000000, -0.0003250800000000 ] - [ -0.0004714700000000, 0.0013576800000000, -0.0003250800000000 ] - [ -0.0053234800000000, -0.0023077100000000, -0.0032682100000000 ] - [ -0.0007611600000000, 0.0000000000000000, -0.0003521800000000 ] - [ -0.0053234800000000, 0.0023077100000000, -0.0032682100000000 ] - [ 0.0015635200000000, -0.0010959900000000, -0.0029166200000000 ] - [ 0.0011442100000000, 0.0000000000000000, -0.0000963800000000 ] - [ 0.0015635200000000, 0.0010959900000000, -0.0029166200000000 ] - [ 0.0034464600000000, 0.0000000000000000, 0.0009462000000000 ] - [ 0.0010446500000000, -0.0007379500000000, 0.0008521700000000 ] - [ 0.0010446500000000, 0.0007379500000000, 0.0008521700000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0069808400000000, 0.0000000000000000, -0.0007919800000000 ] - [ 0.0031252800000000, -0.0006174200000000, 0.0006430300000000 ] - [ 0.0031252800000000, 0.0006174200000000, 0.0006430300000000 ] - [ 0.0158371500000000, 0.0000000000000000, 0.0025901700000000 ] - [ 0.0043130500000000, -0.0011384900000000, -0.0002078500000000 ] - [ 0.0043130500000000, 0.0011384900000000, -0.0002078500000000 ] - [ -0.0075515500000000, 0.0099715800000000, 0.0110512400000000 ] - [ -0.0012142800000000, 0.0000000000000000, 0.0002745500000000 ] - [ -0.0075515500000000, -0.0099715800000000, 0.0110512400000000 ] - [ -0.0122392100000000, 0.0139411500000000, -0.0095767600000000 ] - [ -0.0016211100000000, 0.0000000000000000, -0.0004882900000000 ] - [ -0.0122392100000000, -0.0139411500000000, -0.0095767600000000 ] - [ -0.0028424100000000, 0.0000000000000000, 0.0008282300000000 ] - [ -0.0018607500000000, -0.0001339400000000, 0.0008965200000000 ] - [ -0.0018607500000000, 0.0001339400000000, 0.0008965200000000 ] - [ -0.0109094300000000, 0.0000000000000000, -0.0013871400000000 ] - [ -0.0045576900000000, -0.0001472100000000, -0.0007857800000000 ] - [ -0.0045576900000000, 0.0001472100000000, -0.0007857800000000 ] - [ -0.0004251100000000, 0.0002122800000000, 0.0020967100000000 ] - [ 0.0002664700000000, 0.0000000000000000, 0.0001078100000000 ] - [ -0.0004251100000000, -0.0002122800000000, 0.0020967100000000 ] - [ -0.0199996800000000, -0.0257299300000000, 0.0106485200000000 ] - [ 0.0009157400000000, 0.0000000000000000, 0.0003237200000000 ] - [ -0.0199996800000000, 0.0257299300000000, 0.0106485200000000 ] - [ 0.3556167600000000, 0.0000000000000000, -0.0364322400000000 ] - [ 0.0070286700000000, 0.0085040000000000, -0.0008191000000000 ] - [ 0.0070286700000000, -0.0085040000000000, -0.0008191000000000 ] - [ -0.0009649700000000, 0.0004418300000000, -0.0007338800000000 ] - [ -0.0004496200000000, 0.0000000000000000, 0.0000672500000000 ] - [ -0.0009649700000000, -0.0004418300000000, -0.0007338800000000 ] - [ -0.0066156600000000, 0.0000000000000000, 0.0038610100000000 ] - [ -0.0035552400000000, -0.0016149600000000, 0.0011339100000000 ] - [ -0.0035552400000000, 0.0016149600000000, 0.0011339100000000 ] - [ -0.0015300600000000, -0.0024295000000000, -0.0042822300000000 ] - [ 0.0006108600000000, 0.0000000000000000, -0.0001490300000000 ] - [ -0.0015300600000000, 0.0024295000000000, -0.0042822300000000 ] - [ -0.0030125900000000, 0.0034487100000000, -0.0077636500000000 ] - [ -0.0009844200000000, 0.0000000000000000, -0.0004993600000000 ] - [ -0.0030125900000000, -0.0034487100000000, -0.0077636500000000 ] - [ -0.1835530300000000, 0.0000000000000000, 0.0290349900000000 ] - [ -0.0055935500000000, 0.0022985200000000, 0.0012389200000000 ] - [ -0.0055935500000000, -0.0022985200000000, 0.0012389200000000 ] - [ -0.0337882500000000, 0.0000000000000000, 0.0295946700000000 ] - [ -0.0005402400000000, -0.0029826000000000, -0.0041048500000000 ] - [ -0.0005402400000000, 0.0029826000000000, -0.0041048500000000 ] - [ -0.0275046400000000, 0.0075594900000000, 0.0006896500000000 ] - [ -0.0009414600000000, 0.0000000000000000, 0.0000272500000000 ] - [ -0.0275046400000000, -0.0075594900000000, 0.0006896500000000 ] - [ -0.0006964400000000, -0.0006028400000000, -0.0016390300000000 ] - [ -0.0005037400000000, 0.0000000000000000, -0.0005045100000000 ] - [ -0.0006964400000000, 0.0006028400000000, -0.0016390300000000 ] - [ -0.0473129600000000, 0.0000000000000000, -0.0388336900000000 ] - [ -0.0001606100000000, -0.0031843700000000, 0.0036974100000000 ] - [ -0.0001606100000000, 0.0031843700000000, 0.0036974100000000 ] - [ -0.0000848000000000, 0.0000000000000000, -0.0001153500000000 ] - [ -0.0002274700000000, -0.0009639700000000, -0.0001043400000000 ] - [ -0.0002274700000000, 0.0009639700000000, -0.0001043400000000 ] - [ -0.0013431200000000, -0.0013053900000000, 0.0030556800000000 ] - [ -0.0008190400000000, 0.0000000000000000, 0.0004620100000000 ] - [ -0.0013431200000000, 0.0013053900000000, 0.0030556800000000 ] - [ 0.0013165400000000, -0.0000640400000000, 0.0001032900000000 ] - [ 0.0009047800000000, 0.0000000000000000, -0.0000158900000000 ] - [ 0.0013165400000000, 0.0000640400000000, 0.0001032900000000 ] - [ 0.0028954500000000, 0.0000000000000000, -0.0018037100000000 ] - [ 0.0019514300000000, -0.0010850500000000, -0.0007078400000000 ] - [ 0.0019514300000000, 0.0010850500000000, -0.0007078400000000 ] - [ 0.0050298300000000, -0.0024395400000000, -0.0010915700000000 ] - [ 0.0012925500000000, 0.0000000000000000, 0.0000805200000000 ] - [ 0.0050298300000000, 0.0024395400000000, -0.0010915700000000 ] - [ 0.0053436100000000, 0.0000000000000000, 0.0013578700000000 ] - [ 0.0026807200000000, -0.0012660100000000, 0.0009681000000000 ] - [ 0.0026807200000000, 0.0012660100000000, 0.0009681000000000 ] - [ 0.0009207300000000, 0.0000000000000000, -0.0011051900000000 ] - [ 0.0006287700000000, 0.0005208900000000, -0.0008055400000000 ] - [ 0.0006287700000000, -0.0005208900000000, -0.0008055400000000 ] - [ 0.0027488300000000, 0.0009834400000000, -0.0023981800000000 ] - [ 0.0005603200000000, 0.0000000000000000, -0.0006254000000000 ] - [ 0.0027488300000000, -0.0009834400000000, -0.0023981800000000 ] - [ 0.0009609000000000, 0.0002904100000000, 0.0002143000000000 ] - [ 0.0004017000000000, 0.0000000000000000, 0.0001679600000000 ] - [ 0.0009609000000000, -0.0002904100000000, 0.0002143000000000 ] - [ 0.0093301600000000, 0.0000000000000000, -0.0021870300000000 ] - [ 0.0035603100000000, 0.0040176700000000, 0.0001136400000000 ] - [ 0.0035603100000000, -0.0040176700000000, 0.0001136400000000 ] - [ 0.0018668400000000, 0.0000000000000000, 0.0015438200000000 ] - [ 0.0006524200000000, 0.0013524900000000, 0.0005025800000000 ] - [ 0.0006524200000000, -0.0013524900000000, 0.0005025800000000 ] - [ 0.0051835900000000, 0.0022973000000000, 0.0031250700000000 ] - [ 0.0006378000000000, 0.0000000000000000, 0.0002120300000000 ] - [ 0.0051835900000000, -0.0022973000000000, 0.0031250700000000 ] - [ -0.0010174900000000, 0.0010848700000000, 0.0028970500000000 ] - [ -0.0006029600000000, 0.0000000000000000, 0.0000948700000000 ] - [ -0.0010174900000000, -0.0010848700000000, 0.0028970500000000 ] - [ -0.0032476100000000, 0.0000000000000000, -0.0006638500000000 ] - [ -0.0008454100000000, 0.0007348500000000, -0.0005680700000000 ] - [ -0.0008454100000000, -0.0007348500000000, -0.0005680700000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000372000000000, -0.0051205100000000, -0.0003504900000000 ] - [ 0.0020484600000000, 0.0023682300000000, 0.0044244900000000 ] - [ -0.0019483900000000, 0.0023745600000000, -0.0050488400000000 ] - [ -0.0000894200000000, -0.0062686600000000, 0.0002453500000000 ] - [ 0.0019910800000000, 0.0026292500000000, -0.0048746200000000 ] - [ -0.0021454200000000, 0.0026327600000000, 0.0052594000000000 ] - [ -0.0171962400000000, -0.0022572000000000, 0.0239513600000000 ] - [ 0.0000692600000000, 0.0104434800000000, 0.0002054600000000 ] - [ 0.0172580300000000, -0.0022125600000000, -0.0234448900000000 ] - [ -0.0180035300000000, -0.0027655000000000, -0.0202785800000000 ] - [ -0.0000516800000000, 0.0104337400000000, -0.0003240300000000 ] - [ 0.0178159200000000, -0.0027131600000000, 0.0195478000000000 ] - [ 0.0000529900000000, -0.0018864200000000, 0.0003178200000000 ] - [ -0.0005691100000000, 0.0009466400000000, 0.0013097500000000 ] - [ 0.0006722700000000, 0.0009486500000000, -0.0006697800000000 ] - [ -0.0000743800000000, -0.0070823000000000, -0.0002003900000000 ] - [ -0.0022310200000000, 0.0035315900000000, 0.0000669400000000 ] - [ 0.0020842700000000, 0.0035313900000000, -0.0004652100000000 ] - [ 0.0010333600000000, -0.0010542500000000, -0.0008070100000000 ] - [ 0.0000726700000000, 0.0020906200000000, -0.0002034200000000 ] - [ -0.0008911300000000, -0.0010478700000000, 0.0004026300000000 ] - [ 0.0111353300000000, -0.0027125000000000, -0.0038901400000000 ] - [ -0.0000373500000000, 0.0079644700000000, 0.0003099600000000 ] - [ -0.0111736700000000, -0.0026519400000000, 0.0044995900000000 ] - [ 0.0017557600000000, -0.1736473600000000, -0.0002033000000000 ] - [ 0.0083649700000000, 0.0451762300000000, -0.0012124400000000 ] - [ -0.0086729200000000, 0.0449341700000000, 0.0010399500000000 ] - [ -0.0003484500000000, -0.0011799500000000, -0.0000851900000000 ] - [ 0.0000942300000000, 0.0023964800000000, -0.0000869500000000 ] - [ 0.0005361300000000, -0.0011707800000000, -0.0000886300000000 ] - [ -0.0000899300000000, -0.0022018600000000, 0.0000895600000000 ] - [ -0.0017063000000000, 0.0011112000000000, -0.0007006400000000 ] - [ 0.0015242500000000, 0.0011174900000000, 0.0008665900000000 ] - [ 0.0025287800000000, -0.0012101800000000, 0.0008899600000000 ] - [ 0.0000924500000000, 0.0024905900000000, 0.0000931400000000 ] - [ -0.0023459500000000, -0.0012003200000000, -0.0007123100000000 ] - [ -0.0017523400000000, 0.0011712300000000, 0.0025887800000000 ] - [ -0.0000957400000000, -0.0028830800000000, -0.0001372300000000 ] - [ 0.0015571800000000, 0.0011476300000000, -0.0028670700000000 ] - [ -0.0008607900000000, 0.0280055800000000, 0.0001300800000000 ] - [ -0.0081807800000000, -0.0082411400000000, 0.0028035800000000 ] - [ 0.0076160100000000, -0.0081912200000000, -0.0027940400000000 ] - [ 0.0001647700000000, 0.0240490200000000, -0.0003784000000000 ] - [ 0.0006182200000000, -0.0115077600000000, -0.0117508500000000 ] - [ -0.0004602400000000, -0.0114888100000000, 0.0119205200000000 ] - [ -0.0023417300000000, 0.0359330000000000, 0.0000262900000000 ] - [ -0.0000833300000000, -0.0103131300000000, -0.0000925200000000 ] - [ 0.0008301000000000, 0.0314136500000000, -0.0001239300000000 ] - [ -0.0010339500000000, 0.0017823100000000, -0.0022409300000000 ] - [ -0.0000034800000000, -0.0029547900000000, 0.0000447900000000 ] - [ 0.0010231100000000, 0.0017651400000000, 0.0023400200000000 ] - [ 0.0001738600000000, 0.0238195500000000, 0.0004114700000000 ] - [ 0.0024652200000000, -0.0118517800000000, 0.0113393300000000 ] - [ -0.0024340700000000, -0.0118429800000000, -0.0112872400000000 ] - [ 0.0000869300000000, 0.0030737800000000, -0.0000929200000000 ] - [ 0.0006161900000000, -0.0014563300000000, -0.0000154100000000 ] - [ -0.0004324100000000, -0.0014586400000000, -0.0001679700000000 ] - [ -0.0008367400000000, 0.0015833600000000, 0.0023269200000000 ] - [ -0.0000617500000000, -0.0027061800000000, 0.0000715000000000 ] - [ 0.0007097900000000, 0.0015686700000000, -0.0021926600000000 ] - [ 0.0007250200000000, 0.0005717400000000, -0.0000852000000000 ] - [ 0.0002668500000000, -0.0011378200000000, -0.0000040300000000 ] - [ -0.0001881100000000, 0.0005687400000000, 0.0000786200000000 ] - [ 0.0000893200000000, 0.0066247900000000, -0.0001435000000000 ] - [ 0.0018280500000000, -0.0031478400000000, -0.0010811200000000 ] - [ -0.0016303600000000, -0.0031506900000000, 0.0007897600000000 ] - [ 0.0093594100000000, 0.0014550200000000, -0.0009716900000000 ] - [ -0.0000959800000000, -0.0027572300000000, 0.0001439100000000 ] - [ -0.0095227900000000, 0.0014553000000000, 0.0012571800000000 ] - [ -0.0002778900000000, 0.0055215200000000, 0.0000011100000000 ] - [ 0.0012939200000000, -0.0026533000000000, 0.0005854300000000 ] - [ -0.0018326000000000, -0.0026546800000000, -0.0005790200000000 ] - [ 0.0000620900000000, 0.0009977900000000, -0.0000681500000000 ] - [ 0.0003698100000000, -0.0004978800000000, -0.0001197100000000 ] - [ -0.0002446600000000, -0.0005005500000000, -0.0000179200000000 ] - [ -0.0004974300000000, 0.0008612400000000, 0.0004139500000000 ] - [ -0.0000927000000000, -0.0017219300000000, 0.0000940000000000 ] - [ 0.0003142400000000, 0.0008548000000000, -0.0002298800000000 ] - [ -0.0006516600000000, 0.0005310100000000, 0.0000784700000000 ] - [ -0.0000031600000000, -0.0010452700000000, -0.0000467500000000 ] - [ 0.0006411800000000, 0.0005284100000000, -0.0001804500000000 ] - [ 0.0000092100000000, 0.0019226400000000, -0.0000515400000000 ] - [ 0.0004202100000000, -0.0006363000000000, 0.0008300200000000 ] - [ -0.0004212500000000, -0.0006453000000000, -0.0009221900000000 ] - [ 0.0000908700000000, 0.0018950100000000, 0.0000918200000000 ] - [ 0.0002483400000000, -0.0009545700000000, -0.0002368500000000 ] - [ -0.0000660700000000, -0.0009525800000000, 0.0004171100000000 ] - [ -0.0005045700000000, 0.0010558400000000, -0.0007663600000000 ] - [ -0.0000641600000000, -0.0020089800000000, -0.0000750400000000 ] - [ 0.0003827400000000, 0.0010474200000000, 0.0006317000000000 ] - [ -0.0010955500000000, 0.0008538500000000, -0.0020128800000000 ] - [ 0.0002670600000000, -0.0022699100000000, 0.0000004700000000 ] - [ 0.0016421600000000, 0.0008379800000000, 0.0020088300000000 ] - [ 0.0001059600000000, 0.0017889100000000, 0.0001454600000000 ] - [ -0.0010953200000000, -0.0008946600000000, -0.0001082800000000 ] - [ 0.0012912600000000, -0.0008978500000000, 0.0003977100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0116611800000000, 0.0000000000000000, 0.0294241100000000 ] - [ 0.0004480500000000, 0.0037286000000000, 0.0019505500000000 ] - [ 0.0004480500000000, -0.0037286000000000, 0.0019505500000000 ] - [ -0.0113702400000000, 0.0000000000000000, 0.0313061400000000 ] - [ 0.0003027500000000, -0.0036292100000000, 0.0020299900000000 ] - [ 0.0003027500000000, 0.0036292100000000, 0.0020299900000000 ] - [ -0.0196728500000000, 0.0254709700000000, 0.0029217900000000 ] - [ 0.0006080900000000, 0.0000000000000000, -0.0007833500000000 ] - [ -0.0196728500000000, -0.0254709700000000, 0.0029217900000000 ] - [ 0.0156800300000000, -0.0225850900000000, -0.0007765100000000 ] - [ -0.0007016100000000, 0.0000000000000000, -0.0014126700000000 ] - [ 0.0156800300000000, 0.0225850900000000, -0.0007765100000000 ] - [ -0.0018437200000000, 0.0000000000000000, 0.0047417300000000 ] - [ -0.0007310100000000, 0.0002987500000000, 0.0024125200000000 ] - [ -0.0007310100000000, -0.0002987500000000, 0.0024125200000000 ] - [ -0.0026406000000000, 0.0000000000000000, -0.0055959800000000 ] - [ -0.0008935700000000, -0.0001001300000000, -0.0026157200000000 ] - [ -0.0008935700000000, 0.0001001300000000, -0.0026157200000000 ] - [ -0.0007790700000000, -0.0001178100000000, 0.0039032200000000 ] - [ 0.0000963700000000, 0.0000000000000000, 0.0012625100000000 ] - [ -0.0007790700000000, 0.0001178100000000, 0.0039032200000000 ] - [ -0.0066082800000000, -0.0052857900000000, -0.0016781800000000 ] - [ -0.0000136800000000, 0.0000000000000000, -0.0008151000000000 ] - [ -0.0066082800000000, 0.0052857900000000, -0.0016781800000000 ] - [ 0.0418255300000000, 0.0000000000000000, -0.3266427100000000 ] - [ 0.0006319000000000, 0.0010865500000000, -0.0031168200000000 ] - [ 0.0006319000000000, -0.0010865500000000, -0.0031168200000000 ] - [ -0.0005617200000000, 0.0000028800000000, 0.0089175100000000 ] - [ 0.0002446200000000, 0.0000000000000000, 0.0015120300000000 ] - [ -0.0005617200000000, -0.0000028800000000, 0.0089175100000000 ] - [ 0.0036786700000000, 0.0000000000000000, 0.0015339700000000 ] - [ 0.0009602600000000, -0.0007840100000000, 0.0006715800000000 ] - [ 0.0009602600000000, 0.0007840100000000, 0.0006715800000000 ] - [ 0.0044816300000000, 0.0008045500000000, -0.0013379500000000 ] - [ 0.0003278500000000, 0.0000000000000000, -0.0002220800000000 ] - [ 0.0044816300000000, -0.0008045500000000, -0.0013379500000000 ] - [ 0.0034038900000000, 0.0035938600000000, -0.0035428800000000 ] - [ 0.0002665700000000, 0.0000000000000000, -0.0002517700000000 ] - [ 0.0034038900000000, -0.0035938600000000, -0.0035428800000000 ] - [ -0.0389543300000000, 0.0000000000000000, 0.0311711700000000 ] - [ -0.0010211800000000, 0.0005873800000000, 0.0015317400000000 ] - [ -0.0010211800000000, -0.0005873800000000, 0.0015317400000000 ] - [ -0.0229129600000000, 0.0000000000000000, 0.1259773800000000 ] - [ -0.0004055400000000, -0.0007591300000000, 0.0033088200000000 ] - [ -0.0004055400000000, 0.0007591300000000, 0.0033088200000000 ] - [ -0.0007790700000000, -0.0008011100000000, 0.0190389000000000 ] - [ -0.0002235000000000, 0.0000000000000000, 0.0015709800000000 ] - [ -0.0007790700000000, 0.0008011100000000, 0.0190389000000000 ] - [ 0.0009209400000000, -0.0038484200000000, -0.0072390300000000 ] - [ 0.0004100300000000, 0.0000000000000000, -0.0006960900000000 ] - [ 0.0009209400000000, 0.0038484200000000, -0.0072390300000000 ] - [ 0.0326695700000000, 0.0000000000000000, 0.0899182100000000 ] - [ 0.0012288700000000, 0.0000499700000000, 0.0034277500000000 ] - [ 0.0012288700000000, -0.0000499700000000, 0.0034277500000000 ] - [ 0.0000488400000000, 0.0000000000000000, -0.0059078300000000 ] - [ 0.0001579000000000, -0.0002019500000000, -0.0026147800000000 ] - [ 0.0001579000000000, 0.0002019500000000, -0.0026147800000000 ] - [ -0.0006924700000000, 0.0031992000000000, -0.0068885200000000 ] - [ -0.0005125800000000, 0.0000000000000000, -0.0009139400000000 ] - [ -0.0006924700000000, -0.0031992000000000, -0.0068885200000000 ] - [ 0.0002685400000000, -0.0002600600000000, -0.0021229800000000 ] - [ 0.0001162700000000, 0.0000000000000000, -0.0008373000000000 ] - [ 0.0002685400000000, 0.0002600600000000, -0.0021229800000000 ] - [ 0.0092975600000000, 0.0000000000000000, -0.0023638700000000 ] - [ 0.0028936300000000, -0.0034133300000000, -0.0007917900000000 ] - [ 0.0028936300000000, 0.0034133300000000, -0.0007917900000000 ] - [ 0.0001682000000000, -0.0000056500000000, 0.0066021800000000 ] - [ -0.0000757500000000, 0.0000000000000000, 0.0016815300000000 ] - [ 0.0001682000000000, 0.0000056500000000, 0.0066021800000000 ] - [ -0.0070879800000000, 0.0000000000000000, -0.0020288900000000 ] - [ -0.0022160300000000, 0.0027136300000000, -0.0008690000000000 ] - [ -0.0022160300000000, -0.0027136300000000, -0.0008690000000000 ] - [ -0.0003139400000000, 0.0000000000000000, -0.0025078700000000 ] - [ 0.0001431100000000, 0.0002350000000000, -0.0015138300000000 ] - [ 0.0001431100000000, -0.0002350000000000, -0.0015138300000000 ] - [ -0.0002691600000000, 0.0008686600000000, -0.0005511200000000 ] - [ -0.0007584300000000, 0.0000000000000000, -0.0002052200000000 ] - [ -0.0002691600000000, -0.0008686600000000, -0.0005511200000000 ] - [ -0.0003311800000000, -0.0002018300000000, -0.0017127800000000 ] - [ 0.0002804600000000, 0.0000000000000000, -0.0009174000000000 ] - [ -0.0003311800000000, 0.0002018300000000, -0.0017127800000000 ] - [ 0.0003321200000000, 0.0000000000000000, 0.0009374700000000 ] - [ 0.0004378700000000, 0.0007684700000000, 0.0011161400000000 ] - [ 0.0004378700000000, -0.0007684700000000, 0.0011161400000000 ] - [ -0.0002041500000000, 0.0000000000000000, 0.0005198900000000 ] - [ -0.0004090400000000, -0.0004356500000000, 0.0004339800000000 ] - [ -0.0004090400000000, 0.0004356500000000, 0.0004339800000000 ] - [ 0.0003930600000000, 0.0003233700000000, 0.0023415700000000 ] - [ 0.0001193700000000, 0.0000000000000000, 0.0009991300000000 ] - [ 0.0003930600000000, -0.0003233700000000, 0.0023415700000000 ] - [ -0.0038720400000000, -0.0035357500000000, -0.0020056600000000 ] - [ -0.0002792600000000, 0.0000000000000000, 0.0000345300000000 ] - [ -0.0038720400000000, 0.0035357500000000, -0.0020056600000000 ] - [ -0.0002106100000000, 0.0000000000000000, -0.0087682100000000 ] - [ -0.0002183200000000, 0.0002129200000000, -0.0020909300000000 ] - [ -0.0002183200000000, -0.0002129200000000, -0.0020909300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0115895900000000, 0.0000000000000000, -0.0299117100000000 ] - [ -0.0003634900000000, -0.0037087800000000, -0.0025943600000000 ] - [ -0.0003634900000000, 0.0037087800000000, -0.0025943600000000 ] - [ 0.0112285900000000, 0.0000000000000000, -0.0311557000000000 ] - [ -0.0004531500000000, 0.0036512800000000, -0.0016149900000000 ] - [ -0.0004531500000000, -0.0036512800000000, -0.0016149900000000 ] - [ 0.0197172800000000, -0.0253714800000000, -0.0025225400000000 ] - [ -0.0004564100000000, 0.0000000000000000, 0.0011749400000000 ] - [ 0.0197172800000000, 0.0253714800000000, -0.0025225400000000 ] - [ -0.0158369900000000, 0.0226391200000000, 0.0001688300000000 ] - [ 0.0006147500000000, 0.0000000000000000, 0.0007853300000000 ] - [ -0.0158369900000000, -0.0226391200000000, 0.0001688300000000 ] - [ 0.0019459100000000, 0.0000000000000000, -0.0041052400000000 ] - [ 0.0008331000000000, -0.0002949100000000, -0.0017780100000000 ] - [ 0.0008331000000000, 0.0002949100000000, -0.0017780100000000 ] - [ 0.0025099600000000, 0.0000000000000000, 0.0051803300000000 ] - [ 0.0007618300000000, 0.0000986900000000, 0.0022041200000000 ] - [ 0.0007618300000000, -0.0000986900000000, 0.0022041200000000 ] - [ 0.0009301700000000, 0.0001255200000000, -0.0043090100000000 ] - [ 0.0000396200000000, 0.0000000000000000, -0.0016626400000000 ] - [ 0.0009301700000000, -0.0001255200000000, -0.0043090100000000 ] - [ 0.0064967500000000, 0.0052975800000000, 0.0023626700000000 ] - [ -0.0000995100000000, 0.0000000000000000, 0.0014588400000000 ] - [ 0.0064967500000000, -0.0052975800000000, 0.0023626700000000 ] - [ -0.0354225000000000, 0.0000000000000000, 0.3232499300000000 ] - [ -0.0008413900000000, -0.0011661200000000, 0.0029479000000000 ] - [ -0.0008413900000000, 0.0011661200000000, 0.0029479000000000 ] - [ 0.0007400800000000, 0.0000057100000000, -0.0090906400000000 ] - [ -0.0000604000000000, 0.0000000000000000, -0.0016835200000000 ] - [ 0.0007400800000000, -0.0000057100000000, -0.0090906400000000 ] - [ -0.0038598700000000, 0.0000000000000000, -0.0013532200000000 ] - [ -0.0011422500000000, 0.0007842600000000, -0.0004938000000000 ] - [ -0.0011422500000000, -0.0007842600000000, -0.0004938000000000 ] - [ -0.0042751700000000, -0.0007992300000000, 0.0014900700000000 ] - [ -0.0001502400000000, 0.0000000000000000, 0.0003845300000000 ] - [ -0.0042751700000000, 0.0007992300000000, 0.0014900700000000 ] - [ -0.0036275900000000, -0.0036259900000000, 0.0032731500000000 ] - [ -0.0004599800000000, 0.0000000000000000, -0.0000387400000000 ] - [ -0.0036275900000000, 0.0036259900000000, 0.0032731500000000 ] - [ 0.0380126800000000, 0.0000000000000000, -0.0306373100000000 ] - [ 0.0005168200000000, -0.0005675300000000, -0.0015336500000000 ] - [ 0.0005168200000000, 0.0005675300000000, -0.0015336500000000 ] - [ 0.0204680300000000, 0.0000000000000000, -0.1173392100000000 ] - [ 0.0005426000000000, 0.0007706500000000, -0.0031085700000000 ] - [ 0.0005426000000000, -0.0007706500000000, -0.0031085700000000 ] - [ 0.0006982000000000, 0.0004930300000000, -0.0192168700000000 ] - [ 0.0000425800000000, 0.0000000000000000, -0.0017500300000000 ] - [ 0.0006982000000000, -0.0004930300000000, -0.0192168700000000 ] - [ -0.0009104700000000, 0.0038505600000000, 0.0073370400000000 ] - [ -0.0004138600000000, 0.0000000000000000, 0.0008087300000000 ] - [ -0.0009104700000000, -0.0038505600000000, 0.0073370400000000 ] - [ -0.0360440600000000, 0.0000000000000000, -0.0955994000000000 ] - [ -0.0012304300000000, -0.0000378500000000, -0.0033842100000000 ] - [ -0.0012304300000000, 0.0000378500000000, -0.0033842100000000 ] - [ 0.0001387300000000, 0.0000000000000000, 0.0057336200000000 ] - [ 0.0000180800000000, 0.0001964400000000, 0.0024342700000000 ] - [ 0.0000180800000000, -0.0001964400000000, 0.0024342700000000 ] - [ 0.0005730400000000, -0.0032026900000000, 0.0070346300000000 ] - [ 0.0003790300000000, 0.0000000000000000, 0.0010428600000000 ] - [ 0.0005730400000000, 0.0032026900000000, 0.0070346300000000 ] - [ 0.0002634900000000, 0.0002573300000000, 0.0021323100000000 ] - [ 0.0004125700000000, 0.0000000000000000, 0.0008451800000000 ] - [ 0.0002634900000000, -0.0002573300000000, 0.0021323100000000 ] - [ -0.0090938400000000, 0.0000000000000000, 0.0020701800000000 ] - [ -0.0026948500000000, 0.0033983900000000, 0.0005138600000000 ] - [ -0.0026948500000000, -0.0033983900000000, 0.0005138600000000 ] - [ -0.0003806800000000, 0.0000053900000000, -0.0063183100000000 ] - [ -0.0001231100000000, 0.0000000000000000, -0.0013984500000000 ] - [ -0.0003806800000000, -0.0000053900000000, -0.0063183100000000 ] - [ 0.0065611400000000, 0.0000000000000000, 0.0020244500000000 ] - [ 0.0016865600000000, -0.0027236400000000, 0.0008586400000000 ] - [ 0.0016865600000000, 0.0027236400000000, 0.0008586400000000 ] - [ 0.0004451500000000, 0.0000000000000000, 0.0023621500000000 ] - [ -0.0000092700000000, -0.0002372900000000, 0.0013738500000000 ] - [ -0.0000092700000000, 0.0002372900000000, 0.0013738500000000 ] - [ 0.0000887700000000, -0.0008671800000000, 0.0007224300000000 ] - [ 0.0005842400000000, 0.0000000000000000, 0.0003803600000000 ] - [ 0.0000887700000000, 0.0008671800000000, 0.0007224300000000 ] - [ 0.0003161800000000, 0.0001995500000000, 0.0016088000000000 ] - [ -0.0002856700000000, 0.0000000000000000, 0.0008138100000000 ] - [ 0.0003161800000000, -0.0001995500000000, 0.0016088000000000 ] - [ -0.0003205600000000, 0.0000000000000000, -0.0010480200000000 ] - [ -0.0004242100000000, -0.0007671900000000, -0.0012237600000000 ] - [ -0.0004242100000000, 0.0007671900000000, -0.0012237600000000 ] - [ 0.0003724600000000, 0.0000000000000000, -0.0003343400000000 ] - [ 0.0005817700000000, 0.0004283100000000, -0.0002493500000000 ] - [ 0.0005817700000000, -0.0004283100000000, -0.0002493500000000 ] - [ -0.0005306400000000, -0.0003235000000000, -0.0024676200000000 ] - [ -0.0002537800000000, 0.0000000000000000, -0.0011314500000000 ] - [ -0.0005306400000000, 0.0003235000000000, -0.0024676200000000 ] - [ 0.0043789000000000, 0.0035097600000000, 0.0019789400000000 ] - [ 0.0008102900000000, 0.0000000000000000, -0.0000399500000000 ] - [ 0.0043789000000000, -0.0035097600000000, 0.0019789400000000 ] - [ 0.0003898000000000, 0.0000000000000000, 0.0090570900000000 ] - [ 0.0004159200000000, -0.0002208200000000, 0.0023724900000000 ] - [ 0.0004159200000000, 0.0002208200000000, 0.0023724900000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0024767400000000, 0.0001234700000000, -0.0013929500000000 ] - [ 0.0024767400000000, -0.0001234700000000, -0.0013929500000000 ] - [ 0.0012840600000000, 0.0000000000000000, -0.0007809800000000 ] - [ 0.0133705600000000, -0.0017847000000000, 0.0009299000000000 ] - [ 0.0133705600000000, 0.0017847000000000, 0.0009299000000000 ] - [ 0.0019333700000000, 0.0000000000000000, 0.0002701300000000 ] - [ -0.0016762500000000, 0.0000000000000000, 0.0000094100000000 ] - [ -0.0009949100000000, -0.0001562000000000, -0.0000814400000000 ] - [ -0.0009949100000000, 0.0001562000000000, -0.0000814400000000 ] - [ -0.0086361600000000, 0.0000000000000000, 0.0035906600000000 ] - [ -0.0031188800000000, 0.0005372900000000, 0.0011221400000000 ] - [ -0.0031188800000000, -0.0005372900000000, 0.0011221400000000 ] - [ -0.0035222500000000, 0.0012271800000000, 0.0010137300000000 ] - [ -0.0035222500000000, -0.0012271800000000, 0.0010137300000000 ] - [ -0.0011957200000000, 0.0000000000000000, 0.0002115300000000 ] - [ -0.0028566500000000, 0.0014174000000000, -0.0014240400000000 ] - [ -0.0028566500000000, -0.0014174000000000, -0.0014240400000000 ] - [ -0.0009164000000000, 0.0000000000000000, -0.0003573800000000 ] - [ 0.0183168100000000, 0.0000000000000000, -0.0021681600000000 ] - [ 0.0024800800000000, -0.0021475300000000, -0.0001643600000000 ] - [ 0.0024800800000000, 0.0021475300000000, -0.0001643600000000 ] - [ 0.0178244400000000, 0.0000000000000000, 0.0069369200000000 ] - [ 0.0023844800000000, -0.0023502900000000, 0.0007054600000000 ] - [ 0.0023844800000000, 0.0023502900000000, 0.0007054600000000 ] - [ 0.0028055200000000, -0.0016562600000000, 0.0034253500000000 ] - [ 0.0028055200000000, 0.0016562600000000, 0.0034253500000000 ] - [ 0.0007956400000000, 0.0000000000000000, 0.0002734700000000 ] - [ -0.0027178400000000, 0.0000000000000000, -0.0092557400000000 ] - [ -0.0017668700000000, 0.0017243500000000, -0.0028812800000000 ] - [ -0.0017668700000000, -0.0017243500000000, -0.0028812800000000 ] - [ -0.0052061500000000, 0.0094729900000000, -0.0001906500000000 ] - [ -0.0052061500000000, -0.0094729900000000, -0.0001906500000000 ] - [ -0.0014864800000000, 0.0000000000000000, 0.0000658800000000 ] - [ 0.0034470800000000, 0.0000000000000000, -0.0002038800000000 ] - [ 0.0010407900000000, -0.0011935800000000, -0.0002280100000000 ] - [ 0.0010407900000000, 0.0011935800000000, -0.0002280100000000 ] - [ -0.0979062500000000, 0.0000000000000000, -0.0130176800000000 ] - [ -0.0039159700000000, -0.0016070300000000, -0.0011149500000000 ] - [ -0.0039159700000000, 0.0016070300000000, -0.0011149500000000 ] - [ -0.0046977000000000, -0.0015203700000000, -0.0002542000000000 ] - [ -0.0046977000000000, 0.0015203700000000, -0.0002542000000000 ] - [ -0.0012328100000000, 0.0000000000000000, 0.0000377200000000 ] - [ -0.0001304400000000, 0.0002005700000000, -0.0002907600000000 ] - [ -0.0001304400000000, -0.0002005700000000, -0.0002907600000000 ] - [ 0.0001173800000000, 0.0000000000000000, -0.0001130200000000 ] - [ 0.0000846400000000, 0.0000000000000000, -0.0018994100000000 ] - [ -0.0004463400000000, -0.0006822900000000, -0.0006898200000000 ] - [ -0.0004463400000000, 0.0006822900000000, -0.0006898200000000 ] - [ -0.0003147700000000, 0.0000000000000000, 0.0016926000000000 ] - [ -0.0002534700000000, -0.0004125300000000, 0.0012122100000000 ] - [ -0.0002534700000000, 0.0004125300000000, 0.0012122100000000 ] - [ 0.0032382600000000, 0.0024787100000000, -0.0040607500000000 ] - [ 0.0032382600000000, -0.0024787100000000, -0.0040607500000000 ] - [ 0.0001304000000000, 0.0000000000000000, -0.0006839500000000 ] - [ 0.0009743900000000, 0.0017485600000000, 0.0034351600000000 ] - [ 0.0009743900000000, -0.0017485600000000, 0.0034351600000000 ] - [ -0.0001339400000000, 0.0000000000000000, 0.0010054600000000 ] - [ 0.0176703200000000, 0.0000000000000000, 0.0077676100000000 ] - [ 0.0040640200000000, -0.0047407000000000, 0.0002821900000000 ] - [ 0.0040640200000000, 0.0047407000000000, 0.0002821900000000 ] - [ 0.0040558000000000, 0.0000000000000000, 0.0022155400000000 ] - [ 0.0019888800000000, 0.0001515300000000, 0.0007166400000000 ] - [ 0.0019888800000000, -0.0001515300000000, 0.0007166400000000 ] - [ 0.0014402900000000, -0.0001109400000000, -0.0000219400000000 ] - [ 0.0014402900000000, 0.0001109400000000, -0.0000219400000000 ] - [ 0.0005822500000000, 0.0000000000000000, 0.0000002200000000 ] - [ 0.0022479100000000, 0.0000000000000000, -0.0005445200000000 ] - [ 0.0010468500000000, 0.0004420300000000, -0.0002300200000000 ] - [ 0.0010468500000000, -0.0004420300000000, -0.0002300200000000 ] - [ 0.0041562400000000, -0.0013248800000000, 0.0006821900000000 ] - [ 0.0041562400000000, 0.0013248800000000, 0.0006821900000000 ] - [ 0.0012450100000000, 0.0000000000000000, 0.0000928600000000 ] - [ 0.0018192400000000, -0.0037148700000000, -0.0018417200000000 ] - [ 0.0018192400000000, 0.0037148700000000, -0.0018417200000000 ] - [ 0.0000971500000000, 0.0000000000000000, -0.0006231600000000 ] - [ 0.0208784100000000, 0.0000000000000000, 0.0017041600000000 ] - [ -0.0003129900000000, 0.0020567000000000, -0.0000182100000000 ] - [ -0.0003129900000000, -0.0020567000000000, -0.0000182100000000 ] - [ 0.0047974600000000, 0.0000000000000000, -0.0074408900000000 ] - [ 0.0001063500000000, 0.0006066600000000, 0.0000679300000000 ] - [ 0.0001063500000000, -0.0006066600000000, 0.0000679300000000 ] - [ 0.0020556000000000, -0.0040357100000000, 0.0018462700000000 ] - [ 0.0020556000000000, 0.0040357100000000, 0.0018462700000000 ] - [ 0.0000068900000000, 0.0000000000000000, 0.0003073800000000 ] - [ -0.0001931100000000, -0.0022349700000000, 0.0002404800000000 ] - [ -0.0001931100000000, 0.0022349700000000, 0.0002404800000000 ] - [ 0.0001096000000000, 0.0000000000000000, 0.0002103500000000 ] - [ 0.0033641000000000, 0.0000000000000000, 0.0061584400000000 ] - [ -0.0001837700000000, 0.0006273200000000, -0.0000515300000000 ] - [ -0.0001837700000000, -0.0006273200000000, -0.0000515300000000 ] - [ -0.0015087900000000, 0.0000000000000000, 0.0003975100000000 ] - [ -0.0006182700000000, 0.0001918800000000, 0.0003000000000000 ] - [ -0.0006182700000000, -0.0001918800000000, 0.0003000000000000 ] - [ -0.0073711400000000, -0.0024282200000000, 0.0008074700000000 ] - [ -0.0073711400000000, 0.0024282200000000, 0.0008074700000000 ] - [ -0.0009820800000000, 0.0000000000000000, 0.0004399600000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0023930400000000, -0.0001203000000000, 0.0007505500000000 ] - [ -0.0023930400000000, 0.0001203000000000, 0.0007505500000000 ] - [ -0.0011879600000000, 0.0000000000000000, 0.0001468200000000 ] - [ -0.0138740400000000, 0.0011837000000000, -0.0007136600000000 ] - [ -0.0138740400000000, -0.0011837000000000, -0.0007136600000000 ] - [ -0.0020790300000000, 0.0000000000000000, 0.0001335000000000 ] - [ 0.0017986600000000, 0.0000000000000000, 0.0003979300000000 ] - [ 0.0011228600000000, 0.0001560600000000, 0.0004859300000000 ] - [ 0.0011228600000000, -0.0001560600000000, 0.0004859300000000 ] - [ 0.0085341900000000, 0.0000000000000000, -0.0042632500000000 ] - [ 0.0030120000000000, -0.0005483700000000, -0.0017610000000000 ] - [ 0.0030120000000000, 0.0005483700000000, -0.0017610000000000 ] - [ 0.0036258000000000, -0.0012125100000000, -0.0003699100000000 ] - [ 0.0036258000000000, 0.0012125100000000, -0.0003699100000000 ] - [ 0.0013012500000000, 0.0000000000000000, 0.0004231600000000 ] - [ 0.0027287200000000, -0.0014133500000000, 0.0010168200000000 ] - [ 0.0027287200000000, 0.0014133500000000, 0.0010168200000000 ] - [ 0.0007870600000000, 0.0000000000000000, -0.0000470000000000 ] - [ -0.0175682600000000, 0.0000000000000000, 0.0008932300000000 ] - [ -0.0023224300000000, 0.0021537300000000, -0.0002367800000000 ] - [ -0.0023224300000000, -0.0021537300000000, -0.0002367800000000 ] - [ -0.0176021600000000, 0.0000000000000000, -0.0055543200000000 ] - [ -0.0024665600000000, 0.0023649600000000, -0.0000706400000000 ] - [ -0.0024665600000000, -0.0023649600000000, -0.0000706400000000 ] - [ -0.0030320000000000, 0.0016536500000000, -0.0036034000000000 ] - [ -0.0030320000000000, -0.0016536500000000, -0.0036034000000000 ] - [ -0.0009796900000000, 0.0000000000000000, -0.0004509500000000 ] - [ 0.0028753300000000, 0.0000000000000000, 0.0091387700000000 ] - [ 0.0019483300000000, -0.0017343100000000, 0.0027103400000000 ] - [ 0.0019483300000000, 0.0017343100000000, 0.0027103400000000 ] - [ 0.0050363100000000, -0.0094085000000000, 0.0003547900000000 ] - [ 0.0050363100000000, 0.0094085000000000, 0.0003547900000000 ] - [ 0.0013034900000000, 0.0000000000000000, 0.0001101400000000 ] - [ -0.0032504500000000, 0.0000000000000000, 0.0003924100000000 ] - [ -0.0008505600000000, 0.0011925600000000, 0.0004023800000000 ] - [ -0.0008505600000000, -0.0011925600000000, 0.0004023800000000 ] - [ 0.0974000000000000, 0.0000000000000000, 0.0132408100000000 ] - [ 0.0037341700000000, 0.0015932400000000, 0.0008362900000000 ] - [ 0.0037341700000000, -0.0015932400000000, 0.0008362900000000 ] - [ 0.0041716100000000, 0.0015495300000000, 0.0002088500000000 ] - [ 0.0041716100000000, -0.0015495300000000, 0.0002088500000000 ] - [ 0.0007033300000000, 0.0000000000000000, -0.0000390000000000 ] - [ 0.0002678100000000, -0.0002009400000000, 0.0004303000000000 ] - [ 0.0002678100000000, 0.0002009400000000, 0.0004303000000000 ] - [ 0.0000131100000000, 0.0000000000000000, 0.0002539600000000 ] - [ -0.0002532200000000, 0.0000000000000000, 0.0017220500000000 ] - [ 0.0002704500000000, 0.0006829300000000, 0.0005107200000000 ] - [ 0.0002704500000000, -0.0006829300000000, 0.0005107200000000 ] - [ 0.0003170100000000, 0.0000000000000000, -0.0016010800000000 ] - [ 0.0002524800000000, 0.0004136400000000, -0.0011176700000000 ] - [ 0.0002524800000000, -0.0004136400000000, -0.0011176700000000 ] - [ -0.0032331600000000, -0.0024965800000000, 0.0041787600000000 ] - [ -0.0032331600000000, 0.0024965800000000, 0.0041787600000000 ] - [ -0.0001190200000000, 0.0000000000000000, 0.0007820100000000 ] - [ -0.0007795300000000, -0.0017672000000000, -0.0036220800000000 ] - [ -0.0007795300000000, 0.0017672000000000, -0.0036220800000000 ] - [ 0.0003196100000000, 0.0000000000000000, -0.0011864100000000 ] - [ -0.0180557300000000, 0.0000000000000000, -0.0077511500000000 ] - [ -0.0042021900000000, 0.0047477700000000, -0.0001391400000000 ] - [ -0.0042021900000000, -0.0047477700000000, -0.0001391400000000 ] - [ -0.0035370600000000, 0.0000000000000000, -0.0022397100000000 ] - [ -0.0014536000000000, -0.0001476700000000, -0.0007183000000000 ] - [ -0.0014536000000000, 0.0001476700000000, -0.0007183000000000 ] - [ -0.0012430100000000, 0.0001081000000000, -0.0002667000000000 ] - [ -0.0012430100000000, -0.0001081000000000, -0.0002667000000000 ] - [ -0.0003878500000000, 0.0000000000000000, -0.0002855700000000 ] - [ -0.0024423500000000, 0.0000000000000000, 0.0008388200000000 ] - [ -0.0012409600000000, -0.0004398000000000, 0.0005182900000000 ] - [ -0.0012409600000000, 0.0004398000000000, 0.0005182900000000 ] - [ -0.0046706200000000, 0.0013022100000000, -0.0006705700000000 ] - [ -0.0046706200000000, -0.0013022100000000, -0.0006705700000000 ] - [ -0.0017862800000000, 0.0000000000000000, -0.0000933000000000 ] - [ -0.0016972200000000, 0.0036979200000000, 0.0016864700000000 ] - [ -0.0016972200000000, -0.0036979200000000, 0.0016864700000000 ] - [ 0.0000269600000000, 0.0000000000000000, 0.0004843300000000 ] - [ -0.0207202500000000, 0.0000000000000000, -0.0014868300000000 ] - [ 0.0001224300000000, -0.0020483600000000, 0.0002009200000000 ] - [ 0.0001224300000000, 0.0020483600000000, 0.0002009200000000 ] - [ -0.0047691700000000, 0.0000000000000000, 0.0073018100000000 ] - [ -0.0001173000000000, -0.0006039500000000, -0.0001642900000000 ] - [ -0.0001173000000000, 0.0006039500000000, -0.0001642900000000 ] - [ -0.0020679700000000, 0.0040308800000000, -0.0019265400000000 ] - [ -0.0020679700000000, -0.0040308800000000, -0.0019265400000000 ] - [ -0.0000043300000000, 0.0000000000000000, -0.0004067500000000 ] - [ 0.0003717900000000, 0.0022303200000000, -0.0000614200000000 ] - [ 0.0003717900000000, -0.0022303200000000, -0.0000614200000000 ] - [ 0.0000725000000000, 0.0000000000000000, -0.0000288700000000 ] - [ -0.0034814900000000, 0.0000000000000000, -0.0063024200000000 ] - [ 0.0000514900000000, -0.0006266700000000, -0.0000913800000000 ] - [ 0.0000514900000000, 0.0006266700000000, -0.0000913800000000 ] - [ 0.0020363700000000, 0.0000000000000000, -0.0003969700000000 ] - [ 0.0011474800000000, -0.0001949400000000, -0.0002962900000000 ] - [ 0.0011474800000000, 0.0001949400000000, -0.0002962900000000 ] - [ 0.0075601700000000, 0.0024840200000000, -0.0004478800000000 ] - [ 0.0075601700000000, -0.0024840200000000, -0.0004478800000000 ] - [ 0.0011760400000000, 0.0000000000000000, -0.0001537200000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014985300000000, 0.0012795200000000, -0.0040010800000000 ] - [ 0.0015865400000000, 0.0012879100000000, 0.0033754000000000 ] - [ 0.0000461500000000, -0.0023751300000000, -0.0003128600000000 ] - [ -0.0034043200000000, 0.0132720000000000, 0.0020283100000000 ] - [ 0.0024472900000000, 0.0143670300000000, -0.0019592600000000 ] - [ -0.0000695500000000, -0.0083093500000000, 0.0002028300000000 ] - [ 0.0000759900000000, 0.0017262400000000, 0.0002057000000000 ] - [ 0.0005786000000000, -0.0008662100000000, 0.0001166900000000 ] - [ -0.0004291700000000, -0.0008709400000000, 0.0002916200000000 ] - [ -0.0000455600000000, 0.0043667100000000, -0.0003136300000000 ] - [ 0.0019108000000000, -0.0020648900000000, -0.0018246700000000 ] - [ -0.0019881800000000, -0.0020741300000000, 0.0011666500000000 ] - [ 0.0001940900000000, 0.0009229600000000, -0.0002892600000000 ] - [ -0.0000742700000000, 0.0009459100000000, 0.0009263900000000 ] - [ 0.0000540800000000, -0.0018470400000000, 0.0003214400000000 ] - [ 0.0004288200000000, 0.0007211400000000, 0.0003858900000000 ] - [ -0.0005544600000000, 0.0007401000000000, -0.0007862800000000 ] - [ -0.0000698000000000, -0.0014368600000000, -0.0002029400000000 ] - [ 0.0000637300000000, 0.0178018900000000, -0.0002310900000000 ] - [ -0.0036419500000000, -0.0047686400000000, 0.0015967600000000 ] - [ 0.0037485400000000, -0.0047737500000000, -0.0019791000000000 ] - [ -0.0000507800000000, 0.0148531600000000, 0.0003329100000000 ] - [ -0.0027876500000000, -0.0041872900000000, -0.0024131000000000 ] - [ 0.0026616800000000, -0.0041976400000000, 0.0030142100000000 ] - [ -0.0035521500000000, 0.0011487900000000, 0.0035260100000000 ] - [ 0.0033550200000000, 0.0011672500000000, -0.0036946200000000 ] - [ -0.0000896200000000, -0.0028846800000000, -0.0000890700000000 ] - [ 0.0001006700000000, 0.0066237600000000, -0.0001005000000000 ] - [ 0.0011813100000000, -0.0031524600000000, 0.0033387500000000 ] - [ -0.0009857100000000, -0.0031483600000000, -0.0034726300000000 ] - [ 0.0023315100000000, 0.0014197300000000, 0.0000882700000000 ] - [ -0.0025026200000000, 0.0014876400000000, 0.0000785300000000 ] - [ -0.0000859800000000, -0.0027586300000000, 0.0000839100000000 ] - [ 0.0000708200000000, 0.0017876800000000, 0.0000882300000000 ] - [ -0.0006537900000000, -0.0008905700000000, 0.0003036100000000 ] - [ 0.0008203700000000, -0.0009050900000000, -0.0001308400000000 ] - [ 0.0008414500000000, -0.0731153400000000, 0.0002986800000000 ] - [ 0.0015159600000000, 0.0082465900000000, 0.0002553000000000 ] - [ -0.0016844400000000, 0.0081849300000000, -0.0005353300000000 ] - [ 0.0001802700000000, 0.0014543400000000, -0.0059729400000000 ] - [ -0.0007010900000000, 0.0014174700000000, 0.0060037100000000 ] - [ -0.0002705800000000, 0.0019915900000000, 0.0000066400000000 ] - [ 0.0011318700000000, -0.0005391000000000, 0.0002982000000000 ] - [ -0.0009988900000000, -0.0005426200000000, -0.0001666500000000 ] - [ 0.0000668700000000, 0.0010618500000000, 0.0000626300000000 ] - [ -0.0000828100000000, -0.0038738600000000, -0.0000954600000000 ] - [ -0.0004046000000000, 0.0019102300000000, 0.0004181500000000 ] - [ 0.0002323300000000, 0.0019091500000000, -0.0005978400000000 ] - [ -0.0000051800000000, -0.0026404500000000, 0.0000486000000000 ] - [ -0.0001207000000000, 0.0012743800000000, -0.0003114400000000 ] - [ 0.0001147800000000, 0.0012753300000000, 0.0004009200000000 ] - [ 0.0044520200000000, 0.0000375600000000, -0.0042380200000000 ] - [ -0.0044620500000000, 0.0000214600000000, 0.0043726100000000 ] - [ 0.0000024600000000, 0.0018019000000000, 0.0000613300000000 ] - [ 0.0034498600000000, -0.0019597400000000, 0.0038555200000000 ] - [ -0.0033050800000000, -0.0019944100000000, -0.0040885400000000 ] - [ 0.0000881900000000, 0.0034209500000000, -0.0000992200000000 ] - [ -0.0000231700000000, -0.0075200200000000, 0.0000918000000000 ] - [ -0.0055553100000000, 0.0079186300000000, -0.0010403300000000 ] - [ 0.0053640100000000, 0.0078470700000000, 0.0011755100000000 ] - [ 0.0002666200000000, -0.0015564600000000, 0.0000063500000000 ] - [ -0.0005676400000000, 0.0007264400000000, -0.0007035600000000 ] - [ 0.0010841400000000, 0.0007313300000000, 0.0006981400000000 ] - [ -0.0000166200000000, -0.0004011500000000, -0.0000364500000000 ] - [ 0.0002028700000000, -0.0004065400000000, -0.0002523300000000 ] - [ 0.0000960600000000, 0.0008173100000000, -0.0001456800000000 ] - [ -0.0001016300000000, -0.0009306200000000, 0.0001431400000000 ] - [ -0.0005424100000000, 0.0004696300000000, 0.0006078700000000 ] - [ 0.0003395900000000, 0.0004751400000000, -0.0003166500000000 ] - [ -0.0000879500000000, -0.0009402600000000, -0.0000701700000000 ] - [ -0.0004637800000000, -0.0009578800000000, 0.0000623900000000 ] - [ -0.0002734400000000, 0.0016625800000000, -0.0000015000000000 ] - [ -0.0013104400000000, -0.0008146700000000, 0.0000096400000000 ] - [ 0.0014418800000000, -0.0008488100000000, -0.0001472700000000 ] - [ 0.0000689900000000, 0.0017963800000000, -0.0000640600000000 ] - [ -0.0001540300000000, -0.0065848800000000, 0.0000873200000000 ] - [ 0.0009933800000000, 0.0010500600000000, 0.0002521300000000 ] - [ -0.0011620600000000, 0.0010593400000000, -0.0000679000000000 ] - [ -0.0000235200000000, -0.0007583000000000, -0.0000147000000000 ] - [ 0.0006678200000000, 0.0005843300000000, -0.0008257900000000 ] - [ -0.0006738400000000, 0.0005918000000000, 0.0007166500000000 ] - [ -0.0019158900000000, -0.0006959300000000, -0.0010098700000000 ] - [ 0.0019202100000000, -0.0007348400000000, 0.0009161000000000 ] - [ 0.0000061300000000, 0.0017111300000000, -0.0000529000000000 ] - [ 0.0000248500000000, -0.0005557400000000, 0.0001539800000000 ] - [ 0.0001544500000000, -0.0005832500000000, 0.0000261600000000 ] - [ 0.0000878100000000, 0.0013302000000000, 0.0000905100000000 ] - [ -0.0000852100000000, -0.0006668800000000, -0.0001027500000000 ] - [ 0.0005474600000000, 0.0005206400000000, 0.0005884300000000 ] - [ -0.0006800000000000, 0.0005278800000000, -0.0007186700000000 ] - [ 0.0002775300000000, -0.0020132000000000, -0.0000058500000000 ] - [ 0.0004791100000000, 0.0011129700000000, -0.0004718200000000 ] - [ 0.0000663300000000, 0.0011156100000000, 0.0004614600000000 ] - [ -0.0023396800000000, 0.0041754400000000, 0.0128237300000000 ] - [ 0.0025731000000000, 0.0041443400000000, -0.0126488700000000 ] - [ 0.0001017200000000, 0.0028512200000000, 0.0001377300000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0026271500000000, -0.0003773500000000, -0.0061952200000000 ] - [ -0.0026271500000000, 0.0003773500000000, -0.0061952200000000 ] - [ -0.0002900200000000, 0.0000000000000000, -0.0016897900000000 ] - [ -0.0015939900000000, -0.0005285000000000, 0.0163595200000000 ] - [ -0.0015939900000000, 0.0005285000000000, 0.0163595200000000 ] - [ 0.0001955100000000, 0.0000000000000000, 0.0017365500000000 ] - [ 0.0004558700000000, 0.0000000000000000, -0.0025625500000000 ] - [ 0.0001870700000000, -0.0003530600000000, -0.0013395400000000 ] - [ 0.0001870700000000, 0.0003530600000000, -0.0013395400000000 ] - [ 0.0013003700000000, 0.0000000000000000, 0.0030276900000000 ] - [ 0.0000363100000000, -0.0008682600000000, 0.0014061600000000 ] - [ 0.0000363100000000, 0.0008682600000000, 0.0014061600000000 ] - [ 0.0012197000000000, -0.0014763300000000, -0.0013851500000000 ] - [ 0.0012197000000000, 0.0014763300000000, -0.0013851500000000 ] - [ 0.0000493800000000, 0.0000000000000000, -0.0004153400000000 ] - [ -0.0023698700000000, 0.0018623600000000, -0.0022023500000000 ] - [ -0.0023698700000000, -0.0018623600000000, -0.0022023500000000 ] - [ -0.0002318300000000, 0.0000000000000000, -0.0008448900000000 ] - [ 0.0015773800000000, 0.0000000000000000, 0.0168511200000000 ] - [ 0.0026034000000000, 0.0037841400000000, 0.0016271700000000 ] - [ 0.0026034000000000, -0.0037841400000000, 0.0016271700000000 ] - [ 0.0034120300000000, 0.0000000000000000, 0.0232831200000000 ] - [ -0.0012707500000000, -0.0048999100000000, 0.0022714900000000 ] - [ -0.0012707500000000, 0.0048999100000000, 0.0022714900000000 ] - [ 0.0075664000000000, 0.0027327100000000, -0.0034892700000000 ] - [ 0.0075664000000000, -0.0027327100000000, -0.0034892700000000 ] - [ 0.0002699200000000, 0.0000000000000000, -0.0001907400000000 ] - [ -0.0015617200000000, 0.0000000000000000, -0.0023355800000000 ] - [ -0.0004796400000000, 0.0009410300000000, -0.0007575100000000 ] - [ -0.0004796400000000, -0.0009410300000000, -0.0007575100000000 ] - [ -0.0013316200000000, 0.0011034200000000, 0.0065556300000000 ] - [ -0.0013316200000000, -0.0011034200000000, 0.0065556300000000 ] - [ -0.0001608100000000, 0.0000000000000000, 0.0016277700000000 ] - [ 0.0009081700000000, 0.0000000000000000, -0.0088364100000000 ] - [ 0.0008019900000000, -0.0002605300000000, -0.0021466700000000 ] - [ 0.0008019900000000, 0.0002605300000000, -0.0021466700000000 ] - [ -0.0142837500000000, 0.0000000000000000, -0.0987543400000000 ] - [ -0.0010847200000000, -0.0004141200000000, -0.0033946000000000 ] - [ -0.0010847200000000, 0.0004141200000000, -0.0033946000000000 ] - [ -0.0034551000000000, -0.0086334000000000, 0.0065673200000000 ] - [ -0.0034551000000000, 0.0086334000000000, 0.0065673200000000 ] - [ -0.0006511200000000, 0.0000000000000000, -0.0000702700000000 ] - [ -0.0005364600000000, -0.0003325200000000, 0.0027446900000000 ] - [ -0.0005364600000000, 0.0003325200000000, 0.0027446900000000 ] - [ 0.0001867300000000, 0.0000000000000000, 0.0012553100000000 ] - [ -0.0030562100000000, 0.0000000000000000, 0.0015443600000000 ] - [ -0.0013055600000000, 0.0012268700000000, 0.0002083300000000 ] - [ -0.0013055600000000, -0.0012268700000000, 0.0002083300000000 ] - [ 0.0008699500000000, 0.0000000000000000, 0.0016197300000000 ] - [ 0.0004764600000000, -0.0004078300000000, 0.0011921600000000 ] - [ 0.0004764600000000, 0.0004078300000000, 0.0011921600000000 ] - [ -0.0021687800000000, -0.0015651200000000, -0.0022518300000000 ] - [ -0.0021687800000000, 0.0015651200000000, -0.0022518300000000 ] - [ 0.0000711600000000, 0.0000000000000000, -0.0011525000000000 ] - [ 0.0011829200000000, 0.0007173800000000, 0.0004246800000000 ] - [ 0.0011829200000000, -0.0007173800000000, 0.0004246800000000 ] - [ -0.0000369200000000, 0.0000000000000000, 0.0001690200000000 ] - [ 0.0068797300000000, 0.0000000000000000, -0.0028580900000000 ] - [ 0.0017738800000000, -0.0020614200000000, -0.0004702100000000 ] - [ 0.0017738800000000, 0.0020614200000000, -0.0004702100000000 ] - [ 0.0004862000000000, 0.0000000000000000, 0.0004780800000000 ] - [ 0.0004425200000000, -0.0003794400000000, 0.0002686100000000 ] - [ 0.0004425200000000, 0.0003794400000000, 0.0002686100000000 ] - [ -0.0000219400000000, -0.0001095500000000, 0.0013784900000000 ] - [ -0.0000219400000000, 0.0001095500000000, 0.0013784900000000 ] - [ -0.0000449000000000, 0.0000000000000000, 0.0006528700000000 ] - [ 0.0006019600000000, 0.0000000000000000, 0.0000996500000000 ] - [ 0.0002818700000000, 0.0004643300000000, 0.0002381700000000 ] - [ 0.0002818700000000, -0.0004643300000000, 0.0002381700000000 ] - [ 0.0001441700000000, -0.0002122700000000, -0.0012620500000000 ] - [ 0.0001441700000000, 0.0002122700000000, -0.0012620500000000 ] - [ -0.0003301300000000, 0.0000000000000000, -0.0006115200000000 ] - [ -0.0030511100000000, 0.0022055200000000, -0.0024318800000000 ] - [ -0.0030511100000000, -0.0022055200000000, -0.0024318800000000 ] - [ -0.0008489800000000, 0.0000000000000000, -0.0009538900000000 ] - [ 0.0021672300000000, 0.0000000000000000, -0.0081006200000000 ] - [ -0.0001576800000000, 0.0005944800000000, -0.0020992500000000 ] - [ -0.0001576800000000, -0.0005944800000000, -0.0020992500000000 ] - [ -0.0045607100000000, 0.0000000000000000, 0.0096052500000000 ] - [ -0.0002675100000000, -0.0002328400000000, 0.0009922700000000 ] - [ -0.0002675100000000, 0.0002328400000000, 0.0009922700000000 ] - [ 0.0047501400000000, -0.0045310300000000, -0.0014071200000000 ] - [ 0.0047501400000000, 0.0045310300000000, -0.0014071200000000 ] - [ 0.0007907200000000, 0.0000000000000000, -0.0004774300000000 ] - [ -0.0000855900000000, -0.0005368700000000, 0.0022765900000000 ] - [ -0.0000855900000000, 0.0005368700000000, 0.0022765900000000 ] - [ -0.0000910500000000, 0.0000000000000000, 0.0009032500000000 ] - [ 0.0052868300000000, 0.0000000000000000, 0.0122744000000000 ] - [ 0.0001323000000000, 0.0005565800000000, 0.0012059300000000 ] - [ 0.0001323000000000, -0.0005565800000000, 0.0012059300000000 ] - [ -0.0003524300000000, 0.0000000000000000, 0.0029642900000000 ] - [ -0.0002070000000000, -0.0005057200000000, 0.0015998600000000 ] - [ -0.0002070000000000, 0.0005057200000000, 0.0015998600000000 ] - [ 0.0007163400000000, 0.0126618200000000, 0.0093696700000000 ] - [ 0.0007163400000000, -0.0126618200000000, 0.0093696700000000 ] - [ 0.0003895200000000, 0.0000000000000000, 0.0000532700000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0027579000000000, 0.0003834500000000, 0.0055544200000000 ] - [ 0.0027579000000000, -0.0003834500000000, 0.0055544200000000 ] - [ 0.0004040900000000, 0.0000000000000000, 0.0010474200000000 ] - [ 0.0013582900000000, 0.0003497600000000, -0.0159720500000000 ] - [ 0.0013582900000000, -0.0003497600000000, -0.0159720500000000 ] - [ -0.0003209300000000, 0.0000000000000000, -0.0013360300000000 ] - [ -0.0003267300000000, 0.0000000000000000, 0.0029576500000000 ] - [ -0.0000568000000000, 0.0003492400000000, 0.0017376900000000 ] - [ -0.0000568000000000, -0.0003492400000000, 0.0017376900000000 ] - [ -0.0014321600000000, 0.0000000000000000, -0.0036218700000000 ] - [ -0.0001559200000000, 0.0008730000000000, -0.0020184900000000 ] - [ -0.0001559200000000, -0.0008730000000000, -0.0020184900000000 ] - [ -0.0011419800000000, 0.0014849100000000, 0.0020084500000000 ] - [ -0.0011419800000000, -0.0014849100000000, 0.0020084500000000 ] - [ 0.0000427600000000, 0.0000000000000000, 0.0010425700000000 ] - [ 0.0022056800000000, -0.0018414400000000, 0.0017960600000000 ] - [ 0.0022056800000000, 0.0018414400000000, 0.0017960600000000 ] - [ 0.0000902200000000, 0.0000000000000000, 0.0004427800000000 ] - [ -0.0004352200000000, 0.0000000000000000, -0.0183036100000000 ] - [ -0.0024556500000000, -0.0037912200000000, -0.0020530200000000 ] - [ -0.0024556500000000, 0.0037912200000000, -0.0020530200000000 ] - [ -0.0023581400000000, 0.0000000000000000, -0.0209968100000000 ] - [ 0.0011803500000000, 0.0048767900000000, -0.0016073700000000 ] - [ 0.0011803500000000, -0.0048767900000000, -0.0016073700000000 ] - [ -0.0076914700000000, -0.0027225200000000, 0.0033295500000000 ] - [ -0.0076914700000000, 0.0027225200000000, 0.0033295500000000 ] - [ -0.0004447600000000, 0.0000000000000000, 0.0000248500000000 ] - [ 0.0017355500000000, 0.0000000000000000, 0.0021014900000000 ] - [ 0.0006470700000000, -0.0009301400000000, 0.0005505400000000 ] - [ 0.0006470700000000, 0.0009301400000000, 0.0005505400000000 ] - [ 0.0011352000000000, -0.0011257100000000, -0.0063656300000000 ] - [ 0.0011352000000000, 0.0011257100000000, -0.0063656300000000 ] - [ -0.0000330100000000, 0.0000000000000000, -0.0014523600000000 ] - [ -0.0007056500000000, 0.0000000000000000, 0.0089878100000000 ] - [ -0.0006191800000000, 0.0002455800000000, 0.0023157600000000 ] - [ -0.0006191800000000, -0.0002455800000000, 0.0023157600000000 ] - [ 0.0119858600000000, 0.0000000000000000, 0.0978825600000000 ] - [ 0.0008661000000000, 0.0003765700000000, 0.0031007600000000 ] - [ 0.0008661000000000, -0.0003765700000000, 0.0031007600000000 ] - [ 0.0028829400000000, 0.0085414400000000, -0.0065309000000000 ] - [ 0.0028829400000000, -0.0085414400000000, -0.0065309000000000 ] - [ 0.0001121700000000, 0.0000000000000000, 0.0000630800000000 ] - [ 0.0006575400000000, 0.0003307800000000, -0.0026003900000000 ] - [ 0.0006575400000000, -0.0003307800000000, -0.0026003900000000 ] - [ -0.0000593700000000, 0.0000000000000000, -0.0011116500000000 ] - [ 0.0028536000000000, 0.0000000000000000, -0.0017302800000000 ] - [ 0.0011125000000000, -0.0012250800000000, -0.0003977100000000 ] - [ 0.0011125000000000, 0.0012250800000000, -0.0003977100000000 ] - [ -0.0008833900000000, 0.0000000000000000, -0.0015055100000000 ] - [ -0.0004864800000000, 0.0004066900000000, -0.0010836900000000 ] - [ -0.0004864800000000, -0.0004066900000000, -0.0010836900000000 ] - [ 0.0021868900000000, 0.0015708400000000, 0.0023067400000000 ] - [ 0.0021868900000000, -0.0015708400000000, 0.0023067400000000 ] - [ -0.0000657000000000, 0.0000000000000000, 0.0012350300000000 ] - [ -0.0009904400000000, -0.0007112000000000, -0.0005703000000000 ] - [ -0.0009904400000000, 0.0007112000000000, -0.0005703000000000 ] - [ 0.0002188000000000, 0.0000000000000000, -0.0003378700000000 ] - [ -0.0069426700000000, 0.0000000000000000, 0.0030703100000000 ] - [ -0.0018625300000000, 0.0020183500000000, 0.0006119100000000 ] - [ -0.0018625300000000, -0.0020183500000000, 0.0006119100000000 ] - [ 0.0000729200000000, 0.0000000000000000, -0.0004629900000000 ] - [ 0.0001049700000000, 0.0003802400000000, -0.0002624400000000 ] - [ 0.0001049700000000, -0.0003802400000000, -0.0002624400000000 ] - [ 0.0002237500000000, 0.0001065100000000, -0.0016600800000000 ] - [ 0.0002237500000000, -0.0001065100000000, -0.0016600800000000 ] - [ 0.0002417400000000, 0.0000000000000000, -0.0009361000000000 ] - [ -0.0007815500000000, 0.0000000000000000, 0.0001747900000000 ] - [ -0.0004668200000000, -0.0004601100000000, 0.0000402100000000 ] - [ -0.0004668200000000, 0.0004601100000000, 0.0000402100000000 ] - [ -0.0006625300000000, 0.0002191800000000, 0.0012597200000000 ] - [ -0.0006625300000000, -0.0002191800000000, 0.0012597200000000 ] - [ -0.0002013400000000, 0.0000000000000000, 0.0006095700000000 ] - [ 0.0031876700000000, -0.0022262500000000, 0.0023026900000000 ] - [ 0.0031876700000000, 0.0022262500000000, 0.0023026900000000 ] - [ 0.0009797000000000, 0.0000000000000000, 0.0008137000000000 ] - [ -0.0024361600000000, 0.0000000000000000, 0.0082539800000000 ] - [ -0.0000274200000000, -0.0005787300000000, 0.0022765600000000 ] - [ -0.0000274200000000, 0.0005787300000000, 0.0022765600000000 ] - [ 0.0045790300000000, 0.0000000000000000, -0.0097583500000000 ] - [ 0.0002666400000000, 0.0002382900000000, -0.0010797100000000 ] - [ 0.0002666400000000, -0.0002382900000000, -0.0010797100000000 ] - [ -0.0047130300000000, 0.0044804200000000, 0.0012827200000000 ] - [ -0.0047130300000000, -0.0044804200000000, 0.0012827200000000 ] - [ -0.0007806300000000, 0.0000000000000000, 0.0003736700000000 ] - [ 0.0002706400000000, 0.0005115200000000, -0.0020880500000000 ] - [ 0.0002706400000000, -0.0005115200000000, -0.0020880500000000 ] - [ 0.0002777500000000, 0.0000000000000000, -0.0007189600000000 ] - [ -0.0053643700000000, 0.0000000000000000, -0.0123005200000000 ] - [ -0.0002568200000000, -0.0005493300000000, -0.0013539100000000 ] - [ -0.0002568200000000, 0.0005493300000000, -0.0013539100000000 ] - [ 0.0008804600000000, 0.0000000000000000, -0.0029568600000000 ] - [ 0.0007318200000000, 0.0005116200000000, -0.0015961600000000 ] - [ 0.0007318200000000, -0.0005116200000000, -0.0015961600000000 ] - [ -0.0005385300000000, -0.0128113200000000, -0.0091309200000000 ] - [ -0.0005385300000000, 0.0128113200000000, -0.0091309200000000 ] - [ -0.0002036300000000, 0.0000000000000000, 0.0002426500000000 ]- atom: 40 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0042975600000000, 0.0000000000000000, 0.0034069700000000 ] - [ 0.0018630400000000, 0.0002813400000000, 0.0006642700000000 ] - [ 0.0018630400000000, -0.0002813400000000, 0.0006642700000000 ] - [ 0.0067389700000000, 0.0000000000000000, -0.0055950500000000 ] - [ 0.0024177300000000, -0.0001305900000000, -0.0003434100000000 ] - [ 0.0024177300000000, 0.0001305900000000, -0.0003434100000000 ] - [ -0.0051092500000000, 0.0031420800000000, 0.0036914200000000 ] - [ -0.0014126100000000, 0.0000000000000000, 0.0001609000000000 ] - [ -0.0051092500000000, -0.0031420800000000, 0.0036914200000000 ] - [ -0.0071943000000000, 0.0046997200000000, -0.0036004200000000 ] - [ -0.0020041400000000, 0.0000000000000000, -0.0004506000000000 ] - [ -0.0071943000000000, -0.0046997200000000, -0.0036004200000000 ] - [ -0.0021603400000000, 0.0000000000000000, 0.0010096500000000 ] - [ -0.0014057700000000, 0.0000104700000000, 0.0007805400000000 ] - [ -0.0014057700000000, -0.0000104700000000, 0.0007805400000000 ] - [ -0.0087426100000000, 0.0000000000000000, -0.0037959300000000 ] - [ -0.0036485100000000, -0.0006864900000000, -0.0015122500000000 ] - [ -0.0036485100000000, 0.0006864900000000, -0.0015122500000000 ] - [ 0.0010079800000000, -0.0000931200000000, 0.0015313200000000 ] - [ 0.0009099200000000, 0.0000000000000000, 0.0002768300000000 ] - [ 0.0010079800000000, 0.0000931200000000, 0.0015313200000000 ] - [ 0.0110491600000000, 0.0028437700000000, -0.0038865200000000 ] - [ 0.0023183500000000, 0.0000000000000000, 0.0002091400000000 ] - [ 0.0110491600000000, -0.0028437700000000, -0.0038865200000000 ] - [ 0.1832054500000000, 0.0000000000000000, -0.0369915400000000 ] - [ 0.0052236100000000, 0.0078898700000000, -0.0008539600000000 ] - [ 0.0052236100000000, -0.0078898700000000, -0.0008539600000000 ] - [ -0.0009595500000000, 0.0004559100000000, -0.0000886700000000 ] - [ -0.0005460700000000, 0.0000000000000000, 0.0000576400000000 ] - [ -0.0009595500000000, -0.0004559100000000, -0.0000886700000000 ] - [ -0.0056837600000000, 0.0000000000000000, 0.0069189500000000 ] - [ -0.0030398900000000, -0.0015633100000000, 0.0020398500000000 ] - [ -0.0030398900000000, 0.0015633100000000, 0.0020398500000000 ] - [ 0.0013901100000000, -0.0013655100000000, -0.0040342900000000 ] - [ 0.0009577700000000, 0.0000000000000000, -0.0004551600000000 ] - [ 0.0013901100000000, 0.0013655100000000, -0.0040342900000000 ] - [ -0.0045378800000000, 0.0004146300000000, -0.0032834400000000 ] - [ -0.0010640400000000, 0.0000000000000000, -0.0005280500000000 ] - [ -0.0045378800000000, -0.0004146300000000, -0.0032834400000000 ] - [ -0.2703563700000000, 0.0000000000000000, 0.0567199200000000 ] - [ -0.0046325600000000, 0.0009972000000000, 0.0013819600000000 ] - [ -0.0046325600000000, -0.0009972000000000, 0.0013819600000000 ] - [ 0.0067476400000000, 0.0000000000000000, -0.0090014600000000 ] - [ -0.0006409400000000, -0.0020932100000000, -0.0020506600000000 ] - [ -0.0006409400000000, 0.0020932100000000, -0.0020506600000000 ] - [ 0.0088830400000000, -0.0127422500000000, -0.0020967600000000 ] - [ -0.0005397000000000, 0.0000000000000000, 0.0000618200000000 ] - [ 0.0088830400000000, 0.0127422500000000, -0.0020967600000000 ] - [ -0.0004108200000000, -0.0007510600000000, -0.0012996200000000 ] - [ -0.0001091500000000, 0.0000000000000000, -0.0002893300000000 ] - [ -0.0004108200000000, 0.0007510600000000, -0.0012996200000000 ] - [ 0.0189722800000000, 0.0000000000000000, 0.0110187400000000 ] - [ -0.0004464000000000, -0.0022711400000000, 0.0022912600000000 ] - [ -0.0004464000000000, 0.0022711400000000, 0.0022912600000000 ] - [ 0.0002455700000000, 0.0000000000000000, -0.0001008100000000 ] - [ 0.0000274700000000, -0.0006776400000000, -0.0001994800000000 ] - [ 0.0000274700000000, 0.0006776400000000, -0.0001994800000000 ] - [ -0.0006715500000000, -0.0007938500000000, 0.0015212700000000 ] - [ -0.0003396300000000, 0.0000000000000000, 0.0002475500000000 ] - [ -0.0006715500000000, 0.0007938500000000, 0.0015212700000000 ] - [ 0.0011929300000000, -0.0000836200000000, -0.0000225100000000 ] - [ 0.0008810400000000, 0.0000000000000000, -0.0000117400000000 ] - [ 0.0011929300000000, 0.0000836200000000, -0.0000225100000000 ] - [ 0.0038900700000000, 0.0000000000000000, -0.0003468400000000 ] - [ 0.0018144600000000, -0.0008245900000000, -0.0003120200000000 ] - [ 0.0018144600000000, 0.0008245900000000, -0.0003120200000000 ] - [ 0.0043137600000000, 0.0001852000000000, -0.0002565300000000 ] - [ 0.0014164800000000, 0.0000000000000000, 0.0002059100000000 ] - [ 0.0043137600000000, -0.0001852000000000, -0.0002565300000000 ] - [ 0.0065616000000000, 0.0000000000000000, 0.0003894400000000 ] - [ 0.0022653000000000, -0.0006840100000000, 0.0005205700000000 ] - [ 0.0022653000000000, 0.0006840100000000, 0.0005205700000000 ] - [ 0.0005518500000000, 0.0000000000000000, -0.0014329100000000 ] - [ 0.0002911000000000, 0.0004463900000000, -0.0011308400000000 ] - [ 0.0002911000000000, -0.0004463900000000, -0.0011308400000000 ] - [ 0.0017610100000000, 0.0015310700000000, -0.0025980100000000 ] - [ 0.0001494600000000, 0.0000000000000000, -0.0009195600000000 ] - [ 0.0017610100000000, -0.0015310700000000, -0.0025980100000000 ] - [ 0.0002707600000000, 0.0002040400000000, 0.0002295900000000 ] - [ 0.0002244700000000, 0.0000000000000000, 0.0001673100000000 ] - [ 0.0002707600000000, -0.0002040400000000, 0.0002295900000000 ] - [ 0.0206143600000000, 0.0000000000000000, -0.0082278600000000 ] - [ 0.0046552600000000, 0.0054046100000000, 0.0002965100000000 ] - [ 0.0046552600000000, -0.0054046100000000, 0.0002965100000000 ] - [ 0.0007769700000000, 0.0000000000000000, 0.0016593100000000 ] - [ 0.0001557100000000, 0.0010451800000000, 0.0008044100000000 ] - [ 0.0001557100000000, -0.0010451800000000, 0.0008044100000000 ] - [ 0.0043425600000000, 0.0029553900000000, 0.0041153700000000 ] - [ 0.0000551300000000, 0.0000000000000000, 0.0005209200000000 ] - [ 0.0043425600000000, -0.0029553900000000, 0.0041153700000000 ] - [ -0.0015361800000000, -0.0000528200000000, 0.0007197000000000 ] - [ -0.0006917000000000, 0.0000000000000000, 0.0001925200000000 ] - [ -0.0015361800000000, 0.0000528200000000, 0.0007197000000000 ] - [ -0.0016753800000000, 0.0000000000000000, -0.0004704300000000 ] - [ -0.0007861300000000, 0.0002053200000000, -0.0003218100000000 ] - [ -0.0007861300000000, -0.0002053200000000, -0.0003218100000000 ]- atom: 40 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0042245400000000, 0.0000000000000000, -0.0040423900000000 ] - [ -0.0017716400000000, -0.0002755800000000, -0.0013017700000000 ] - [ -0.0017716400000000, 0.0002755800000000, -0.0013017700000000 ] - [ -0.0069706500000000, 0.0000000000000000, 0.0059439200000000 ] - [ -0.0025783300000000, 0.0001441100000000, 0.0007457600000000 ] - [ -0.0025783300000000, -0.0001441100000000, 0.0007457600000000 ] - [ 0.0052623100000000, -0.0031534700000000, -0.0033088700000000 ] - [ 0.0015512200000000, 0.0000000000000000, 0.0002380000000000 ] - [ 0.0052623100000000, 0.0031534700000000, -0.0033088700000000 ] - [ 0.0071141000000000, -0.0047372800000000, 0.0029806000000000 ] - [ 0.0019013700000000, 0.0000000000000000, -0.0001792500000000 ] - [ 0.0071141000000000, 0.0047372800000000, 0.0029806000000000 ] - [ 0.0022711600000000, 0.0000000000000000, -0.0003781800000000 ] - [ 0.0015148200000000, -0.0000101700000000, -0.0001501300000000 ] - [ 0.0015148200000000, 0.0000101700000000, -0.0001501300000000 ] - [ 0.0086104600000000, 0.0000000000000000, 0.0033811800000000 ] - [ 0.0035209500000000, 0.0006838000000000, 0.0011110200000000 ] - [ 0.0035209500000000, -0.0006838000000000, 0.0011110200000000 ] - [ -0.0008539900000000, 0.0000918600000000, -0.0019430800000000 ] - [ -0.0007694400000000, 0.0000000000000000, -0.0006789900000000 ] - [ -0.0008539900000000, -0.0000918600000000, -0.0019430800000000 ] - [ -0.0109330000000000, -0.0022838800000000, 0.0042961100000000 ] - [ -0.0024196900000000, 0.0000000000000000, 0.0004257800000000 ] - [ -0.0109330000000000, 0.0022838800000000, 0.0042961100000000 ] - [ -0.1952818500000000, 0.0000000000000000, 0.0400477300000000 ] - [ -0.0054472700000000, -0.0079105600000000, 0.0006868000000000 ] - [ -0.0054472700000000, 0.0079105600000000, 0.0006868000000000 ] - [ 0.0011440200000000, -0.0004555100000000, -0.0000830700000000 ] - [ 0.0007342300000000, 0.0000000000000000, -0.0002329300000000 ] - [ 0.0011440200000000, 0.0004555100000000, -0.0000830700000000 ] - [ 0.0055227300000000, 0.0000000000000000, -0.0067289200000000 ] - [ 0.0028638300000000, 0.0015620200000000, -0.0018648800000000 ] - [ 0.0028638300000000, -0.0015620200000000, -0.0018648800000000 ] - [ -0.0011897800000000, 0.0013734900000000, 0.0042125100000000 ] - [ -0.0007788800000000, 0.0000000000000000, 0.0006299100000000 ] - [ -0.0011897800000000, -0.0013734900000000, 0.0042125100000000 ] - [ 0.0043308900000000, -0.0004693800000000, 0.0030557100000000 ] - [ 0.0008708200000000, 0.0000000000000000, 0.0002437700000000 ] - [ 0.0043308900000000, 0.0004693800000000, 0.0030557100000000 ] - [ 0.2817540700000000, 0.0000000000000000, -0.0594060700000000 ] - [ 0.0041005200000000, -0.0010073900000000, -0.0013835300000000 ] - [ 0.0041005200000000, 0.0010073900000000, -0.0013835300000000 ] - [ -0.0067246700000000, 0.0000000000000000, 0.0093279200000000 ] - [ 0.0007762200000000, 0.0021028700000000, 0.0022070200000000 ] - [ 0.0007762200000000, -0.0021028700000000, 0.0022070200000000 ] - [ -0.0091877600000000, 0.0129705500000000, 0.0019370700000000 ] - [ 0.0003606000000000, 0.0000000000000000, -0.0002459100000000 ] - [ -0.0091877600000000, -0.0129705500000000, 0.0019370700000000 ] - [ 0.0004118100000000, 0.0007544800000000, 0.0014005700000000 ] - [ 0.0001042400000000, 0.0000000000000000, 0.0003927200000000 ] - [ 0.0004118100000000, -0.0007544800000000, 0.0014005700000000 ] - [ -0.0193206000000000, 0.0000000000000000, -0.0112224200000000 ] - [ 0.0004609000000000, 0.0022826300000000, -0.0022108700000000 ] - [ 0.0004609000000000, -0.0022826300000000, -0.0022108700000000 ] - [ -0.0000567300000000, 0.0000000000000000, -0.0000784200000000 ] - [ 0.0001576000000000, 0.0006844300000000, 0.0000173200000000 ] - [ 0.0001576000000000, -0.0006844300000000, 0.0000173200000000 ] - [ 0.0005562200000000, 0.0007988400000000, -0.0013852900000000 ] - [ 0.0002171000000000, 0.0000000000000000, -0.0001109800000000 ] - [ 0.0005562200000000, -0.0007988400000000, -0.0013852900000000 ] - [ -0.0006642100000000, 0.0000840800000000, 0.0000182600000000 ] - [ -0.0003414300000000, 0.0000000000000000, 0.0000095700000000 ] - [ -0.0006642100000000, -0.0000840800000000, 0.0000182600000000 ] - [ -0.0037045000000000, 0.0000000000000000, 0.0000666500000000 ] - [ -0.0016247700000000, 0.0008269200000000, 0.0000319900000000 ] - [ -0.0016247700000000, -0.0008269200000000, 0.0000319900000000 ] - [ -0.0045177000000000, -0.0001836700000000, 0.0005446600000000 ] - [ -0.0016123400000000, 0.0000000000000000, 0.0000775500000000 ] - [ -0.0045177000000000, 0.0001836700000000, 0.0005446600000000 ] - [ -0.0070908800000000, 0.0000000000000000, -0.0003961700000000 ] - [ -0.0028069400000000, 0.0006883900000000, -0.0005222400000000 ] - [ -0.0028069400000000, -0.0006883900000000, -0.0005222400000000 ] - [ -0.0004313100000000, 0.0000000000000000, 0.0012857000000000 ] - [ -0.0001684700000000, -0.0004474800000000, 0.0009869600000000 ] - [ -0.0001684700000000, 0.0004474800000000, 0.0009869600000000 ] - [ -0.0019605200000000, -0.0015183200000000, 0.0027872900000000 ] - [ -0.0003364200000000, 0.0000000000000000, 0.0011036400000000 ] - [ -0.0019605200000000, 0.0015183200000000, 0.0027872900000000 ] - [ -0.0002825400000000, -0.0002044200000000, -0.0003243700000000 ] - [ -0.0002324200000000, 0.0000000000000000, -0.0002638500000000 ] - [ -0.0002825400000000, 0.0002044200000000, -0.0003243700000000 ] - [ -0.0203144100000000, 0.0000000000000000, 0.0080073700000000 ] - [ -0.0046394400000000, -0.0054089600000000, -0.0003866200000000 ] - [ -0.0046394400000000, 0.0054089600000000, -0.0003866200000000 ] - [ -0.0006034700000000, 0.0000000000000000, -0.0014740300000000 ] - [ 0.0000229900000000, -0.0010449900000000, -0.0006192700000000 ] - [ 0.0000229900000000, 0.0010449900000000, -0.0006192700000000 ] - [ -0.0044679300000000, -0.0029365700000000, -0.0042436900000000 ] - [ -0.0001859500000000, 0.0000000000000000, -0.0006616300000000 ] - [ -0.0044679300000000, 0.0029365700000000, -0.0042436900000000 ] - [ 0.0020749200000000, 0.0000451700000000, -0.0007302000000000 ] - [ 0.0012289500000000, 0.0000000000000000, -0.0001893600000000 ] - [ 0.0020749200000000, -0.0000451700000000, -0.0007302000000000 ] - [ 0.0018736700000000, 0.0000000000000000, 0.0007611900000000 ] - [ 0.0009819500000000, -0.0002109300000000, 0.0006116900000000 ] - [ 0.0009819500000000, 0.0002109300000000, 0.0006116900000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000650700000000, 0.0024346200000000, -0.0002916900000000 ] - [ 0.0002925700000000, -0.0011398900000000, -0.0011560800000000 ] - [ -0.0001796300000000, -0.0011485500000000, 0.0005224900000000 ] - [ -0.0000557500000000, 0.0068427500000000, 0.0001523400000000 ] - [ 0.0013582600000000, -0.0028476500000000, 0.0019054900000000 ] - [ -0.0014792700000000, -0.0028485700000000, -0.0014950500000000 ] - [ 0.0019002600000000, 0.0015724700000000, -0.0032484800000000 ] - [ 0.0000680700000000, -0.0024985600000000, 0.0001985900000000 ] - [ -0.0017968200000000, 0.0015286100000000, 0.0036654900000000 ] - [ 0.0019690900000000, 0.0017254800000000, 0.0024639500000000 ] - [ -0.0000560100000000, -0.0030242300000000, -0.0003179700000000 ] - [ -0.0021229600000000, 0.0016676300000000, -0.0031175900000000 ] - [ 0.0000451700000000, 0.0012194700000000, 0.0003253400000000 ] - [ -0.0001778700000000, -0.0006122700000000, 0.0001227400000000 ] - [ 0.0002701900000000, -0.0006140700000000, 0.0005209800000000 ] - [ -0.0000852400000000, 0.0047145500000000, -0.0002131800000000 ] - [ -0.0017207100000000, -0.0022910100000000, -0.0015375400000000 ] - [ 0.0015553400000000, -0.0022946500000000, 0.0011194300000000 ] - [ -0.0011242100000000, 0.0010094300000000, 0.0023117000000000 ] - [ 0.0000730600000000, -0.0018980400000000, -0.0001980900000000 ] - [ 0.0012767100000000, 0.0010073700000000, -0.0026943700000000 ] - [ 0.0027070200000000, 0.0197862600000000, -0.0039014000000000 ] - [ -0.0000523000000000, -0.0073546300000000, 0.0003218900000000 ] - [ -0.0019642000000000, 0.0188155200000000, 0.0040964300000000 ] - [ 0.0003064800000000, 0.0280033900000000, -0.0001648700000000 ] - [ 0.0022448300000000, -0.0081986800000000, -0.0006694900000000 ] - [ -0.0023616300000000, -0.0082365500000000, 0.0004853100000000 ] - [ 0.0001504600000000, 0.0005727600000000, 0.0001742500000000 ] - [ 0.0000889800000000, -0.0011393200000000, -0.0000847700000000 ] - [ 0.0000237300000000, 0.0005645900000000, -0.0003436800000000 ] - [ -0.0001081400000000, 0.0055202000000000, 0.0000967600000000 ] - [ -0.0013654700000000, -0.0026654300000000, 0.0028123100000000 ] - [ 0.0011631000000000, -0.0026456400000000, -0.0026244900000000 ] - [ -0.0009928200000000, 0.0008512900000000, -0.0034440300000000 ] - [ 0.0000888900000000, -0.0022713100000000, 0.0000816100000000 ] - [ 0.0011889500000000, 0.0008377000000000, 0.0036016600000000 ] - [ -0.0016501500000000, 0.0014239500000000, -0.0087611000000000 ] - [ -0.0001015900000000, 0.0019908800000000, -0.0001508200000000 ] - [ 0.0014197400000000, 0.0014480700000000, 0.0084135600000000 ] - [ -0.0016312700000000, -0.0824329700000000, 0.0006008900000000 ] - [ -0.0012876200000000, 0.0058406700000000, -0.0000081600000000 ] - [ 0.0007139200000000, 0.0058029300000000, 0.0000145700000000 ] - [ 0.0001102300000000, -0.0045864300000000, 0.0000295600000000 ] - [ -0.0005008100000000, 0.0018057400000000, 0.0016854400000000 ] - [ 0.0006202300000000, 0.0018218700000000, -0.0015567300000000 ] - [ -0.0129506700000000, 0.0056047000000000, 0.0020920400000000 ] - [ -0.0000954100000000, 0.0031280700000000, -0.0000893100000000 ] - [ 0.0126924300000000, 0.0056503800000000, -0.0022588800000000 ] - [ 0.0001048800000000, -0.0004892200000000, 0.0005770500000000 ] - [ -0.0000047800000000, 0.0009510000000000, 0.0000498300000000 ] - [ -0.0001133800000000, -0.0004781100000000, -0.0004939500000000 ] - [ 0.0001002000000000, -0.0060493100000000, 0.0000918300000000 ] - [ -0.0010133400000000, 0.0019594600000000, -0.0012055500000000 ] - [ 0.0010135300000000, 0.0019769100000000, 0.0013138600000000 ] - [ 0.0000923700000000, -0.0010684900000000, -0.0000904300000000 ] - [ -0.0002336900000000, 0.0005243900000000, -0.0002700200000000 ] - [ 0.0004121400000000, 0.0005304200000000, 0.0000864800000000 ] - [ -0.0003118900000000, -0.0006286100000000, -0.0006512100000000 ] - [ -0.0000652200000000, 0.0012747900000000, 0.0000650500000000 ] - [ 0.0001803600000000, -0.0006176900000000, 0.0008016400000000 ] - [ 0.0001858200000000, -0.0003072300000000, -0.0001044200000000 ] - [ 0.0002728200000000, 0.0006097600000000, -0.0000015100000000 ] - [ 0.0003533500000000, -0.0003037800000000, 0.0000983800000000 ] - [ 0.0001120000000000, -0.0015562000000000, -0.0001471500000000 ] - [ 0.0002529400000000, 0.0007239600000000, 0.0002342000000000 ] - [ -0.0000464700000000, 0.0007333400000000, -0.0005258700000000 ] - [ -0.0013993200000000, -0.0009515400000000, 0.0003604000000000 ] - [ -0.0000947300000000, 0.0016624900000000, 0.0001463200000000 ] - [ 0.0012277500000000, -0.0009467100000000, -0.0000713600000000 ] - [ -0.0002500400000000, -0.0018714000000000, 0.0000045600000000 ] - [ 0.0004352100000000, 0.0008550400000000, -0.0002065900000000 ] - [ -0.0009461500000000, 0.0008616700000000, 0.0002162000000000 ] - [ 0.0000667200000000, -0.0019472600000000, -0.0000710400000000 ] - [ 0.0000678900000000, 0.0009424900000000, -0.0004153600000000 ] - [ 0.0000589000000000, 0.0009386800000000, 0.0002631500000000 ] - [ 0.0032492200000000, -0.0018149600000000, -0.0030732500000000 ] - [ -0.0000884500000000, 0.0031009000000000, 0.0000855900000000 ] - [ -0.0033861300000000, -0.0018015600000000, 0.0031989900000000 ] - [ 0.0005375000000000, -0.0004583900000000, -0.0003819200000000 ] - [ -0.0000043700000000, 0.0009166000000000, -0.0000516600000000 ] - [ -0.0005440000000000, -0.0004559600000000, 0.0002838900000000 ] - [ 0.0000328000000000, -0.0077105300000000, -0.0000550700000000 ] - [ 0.0048946900000000, 0.0075707900000000, -0.0004746300000000 ] - [ -0.0048506800000000, 0.0075148200000000, 0.0003839900000000 ] - [ 0.0000874900000000, -0.0029399400000000, 0.0000908700000000 ] - [ 0.0000838600000000, 0.0014881300000000, 0.0006474400000000 ] - [ 0.0000958500000000, 0.0014838900000000, -0.0004619500000000 ] - [ 0.0044660600000000, 0.0004762300000000, 0.0041360800000000 ] - [ -0.0000613800000000, 0.0016163000000000, -0.0000604900000000 ] - [ -0.0045692000000000, 0.0004823600000000, -0.0042402800000000 ] - [ 0.0002084900000000, -0.0002810000000000, 0.0016734000000000 ] - [ 0.0002694300000000, 0.0010922600000000, 0.0000025000000000 ] - [ 0.0003112200000000, -0.0002669200000000, -0.0016703700000000 ] - [ 0.0000888200000000, -0.0020128800000000, 0.0001408700000000 ] - [ 0.0002877600000000, 0.0011136500000000, -0.0003664600000000 ] - [ -0.0000991000000000, 0.0011144100000000, 0.0006508800000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0007609600000000, 0.0000000000000000, -0.0082488400000000 ] - [ 0.0000517700000000, -0.0013387800000000, -0.0018574000000000 ] - [ 0.0000517700000000, 0.0013387800000000, -0.0018574000000000 ] - [ -0.0062366800000000, 0.0000000000000000, -0.0102748500000000 ] - [ -0.0021343400000000, 0.0021140400000000, -0.0002252100000000 ] - [ -0.0021343400000000, -0.0021140400000000, -0.0002252100000000 ] - [ 0.0033846100000000, -0.0039384700000000, -0.0005291400000000 ] - [ 0.0003355000000000, 0.0000000000000000, 0.0003211700000000 ] - [ 0.0033846100000000, 0.0039384700000000, -0.0005291400000000 ] - [ -0.0001256000000000, 0.0021783900000000, 0.0018924600000000 ] - [ 0.0004433400000000, 0.0000000000000000, 0.0003652100000000 ] - [ -0.0001256000000000, -0.0021783900000000, 0.0018924600000000 ] - [ 0.0003828700000000, 0.0000000000000000, -0.0017153900000000 ] - [ 0.0003231400000000, -0.0001819000000000, -0.0006921500000000 ] - [ 0.0003231400000000, 0.0001819000000000, -0.0006921500000000 ] - [ -0.0001091500000000, 0.0000000000000000, 0.0028868900000000 ] - [ 0.0004324400000000, -0.0008491700000000, 0.0013012000000000 ] - [ 0.0004324400000000, 0.0008491700000000, 0.0013012000000000 ] - [ 0.0015814400000000, 0.0001008800000000, -0.0035706500000000 ] - [ 0.0002004300000000, 0.0000000000000000, -0.0010520900000000 ] - [ 0.0015814400000000, -0.0001008800000000, -0.0035706500000000 ] - [ -0.0033027600000000, -0.0032195400000000, 0.0128787300000000 ] - [ -0.0009987300000000, 0.0000000000000000, 0.0013288400000000 ] - [ -0.0033027600000000, 0.0032195400000000, 0.0128787300000000 ] - [ -0.0305113900000000, 0.0000000000000000, 0.0305574900000000 ] - [ -0.0013229300000000, -0.0027867400000000, 0.0014431700000000 ] - [ -0.0013229300000000, 0.0027867400000000, 0.0014431700000000 ] - [ 0.0001969700000000, 0.0000797100000000, -0.0022195900000000 ] - [ 0.0000802700000000, 0.0000000000000000, -0.0009323200000000 ] - [ 0.0001969700000000, -0.0000797100000000, -0.0022195900000000 ] - [ 0.0012605600000000, 0.0000000000000000, -0.0019414800000000 ] - [ 0.0008782600000000, 0.0005829000000000, -0.0007783900000000 ] - [ 0.0008782600000000, -0.0005829000000000, -0.0007783900000000 ] - [ -0.0028317300000000, -0.0020167000000000, -0.0018986700000000 ] - [ -0.0000097600000000, 0.0000000000000000, 0.0001304400000000 ] - [ -0.0028317300000000, 0.0020167000000000, -0.0018986700000000 ] - [ -0.0003230900000000, -0.0059512600000000, 0.0063796600000000 ] - [ -0.0000576100000000, 0.0000000000000000, -0.0002047500000000 ] - [ -0.0003230900000000, 0.0059512600000000, 0.0063796600000000 ] - [ 0.0575668500000000, 0.0000000000000000, -0.0509397200000000 ] - [ 0.0011165100000000, 0.0000079500000000, -0.0015738600000000 ] - [ 0.0011165100000000, -0.0000079500000000, -0.0015738600000000 ] - [ -0.0121602700000000, 0.0000000000000000, 0.0069257100000000 ] - [ 0.0002477200000000, 0.0009033100000000, 0.0002510500000000 ] - [ 0.0002477200000000, -0.0009033100000000, 0.0002510500000000 ] - [ -0.0036407000000000, 0.0039346400000000, -0.0033346500000000 ] - [ 0.0000338400000000, 0.0000000000000000, -0.0005771800000000 ] - [ -0.0036407000000000, -0.0039346400000000, -0.0033346500000000 ] - [ -0.0002728900000000, 0.0007888800000000, 0.0017692800000000 ] - [ -0.0002146200000000, 0.0000000000000000, 0.0005431300000000 ] - [ -0.0002728900000000, -0.0007888800000000, 0.0017692800000000 ] - [ 0.0105303800000000, 0.0000000000000000, -0.0015430300000000 ] - [ 0.0001231800000000, 0.0004409600000000, -0.0014161300000000 ] - [ 0.0001231800000000, -0.0004409600000000, -0.0014161300000000 ] - [ 0.0003849700000000, 0.0000000000000000, 0.0016175600000000 ] - [ 0.0002026100000000, 0.0001712400000000, 0.0007581100000000 ] - [ 0.0002026100000000, -0.0001712400000000, 0.0007581100000000 ] - [ 0.0008942400000000, -0.0004937600000000, 0.0008646400000000 ] - [ 0.0005497600000000, 0.0000000000000000, 0.0002751700000000 ] - [ 0.0008942400000000, 0.0004937600000000, 0.0008646400000000 ] - [ 0.0002798800000000, 0.0001021700000000, 0.0006251500000000 ] - [ 0.0002850700000000, 0.0000000000000000, 0.0003428500000000 ] - [ 0.0002798800000000, -0.0001021700000000, 0.0006251500000000 ] - [ -0.0021323300000000, 0.0000000000000000, 0.0003276700000000 ] - [ -0.0006199700000000, 0.0007014600000000, 0.0001234400000000 ] - [ -0.0006199700000000, -0.0007014600000000, 0.0001234400000000 ] - [ -0.0007705200000000, 0.0000673900000000, -0.0011226300000000 ] - [ -0.0001895200000000, 0.0000000000000000, -0.0004701300000000 ] - [ -0.0007705200000000, -0.0000673900000000, -0.0011226300000000 ] - [ -0.0006518100000000, 0.0000000000000000, 0.0001963000000000 ] - [ -0.0007876300000000, -0.0002134300000000, -0.0001071100000000 ] - [ -0.0007876300000000, 0.0002134300000000, -0.0001071100000000 ] - [ -0.0003889600000000, 0.0000000000000000, 0.0010562700000000 ] - [ -0.0002508500000000, -0.0002191100000000, 0.0007443500000000 ] - [ -0.0002508500000000, 0.0002191100000000, 0.0007443500000000 ] - [ -0.0007956200000000, -0.0005631500000000, 0.0006839900000000 ] - [ -0.0000565700000000, 0.0000000000000000, 0.0005817300000000 ] - [ -0.0007956200000000, 0.0005631500000000, 0.0006839900000000 ] - [ 0.0000965600000000, 0.0002417100000000, 0.0012658700000000 ] - [ -0.0001085500000000, 0.0000000000000000, 0.0005901300000000 ] - [ 0.0000965600000000, -0.0002417100000000, 0.0012658700000000 ] - [ -0.0075350800000000, 0.0000000000000000, -0.0010910400000000 ] - [ -0.0023974400000000, -0.0029396400000000, -0.0005581600000000 ] - [ -0.0023974400000000, 0.0029396400000000, -0.0005581600000000 ] - [ 0.0013120200000000, 0.0000000000000000, 0.0008215300000000 ] - [ 0.0003833300000000, 0.0005743000000000, 0.0001851500000000 ] - [ 0.0003833300000000, -0.0005743000000000, 0.0001851500000000 ] - [ 0.0020015400000000, 0.0016264900000000, -0.0013926300000000 ] - [ -0.0002148500000000, 0.0000000000000000, -0.0008602100000000 ] - [ 0.0020015400000000, -0.0016264900000000, -0.0013926300000000 ] - [ 0.0009961400000000, 0.0016793200000000, 0.0022338300000000 ] - [ 0.0004564100000000, 0.0000000000000000, 0.0001618500000000 ] - [ 0.0009961400000000, -0.0016793200000000, 0.0022338300000000 ] - [ 0.0004956700000000, 0.0000000000000000, 0.0031004200000000 ] - [ 0.0003951900000000, -0.0004643100000000, 0.0017366100000000 ] - [ 0.0003951900000000, 0.0004643100000000, 0.0017366100000000 ]- atom: 40 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0008785800000000, 0.0000000000000000, 0.0075794400000000 ] - [ 0.0000572500000000, 0.0013313000000000, 0.0012274000000000 ] - [ 0.0000572500000000, -0.0013313000000000, 0.0012274000000000 ] - [ 0.0061722400000000, 0.0000000000000000, 0.0107442800000000 ] - [ 0.0020131200000000, -0.0021253400000000, 0.0006231500000000 ] - [ 0.0020131200000000, 0.0021253400000000, 0.0006231500000000 ] - [ -0.0032468600000000, 0.0039236800000000, 0.0009518800000000 ] - [ -0.0002034200000000, 0.0000000000000000, 0.0000876500000000 ] - [ -0.0032468600000000, -0.0039236800000000, 0.0009518800000000 ] - [ 0.0000113300000000, -0.0021701900000000, -0.0025421600000000 ] - [ -0.0005474800000000, 0.0000000000000000, -0.0010038300000000 ] - [ 0.0000113300000000, 0.0021701900000000, -0.0025421600000000 ] - [ -0.0002832000000000, 0.0000000000000000, 0.0023490300000000 ] - [ -0.0002224200000000, 0.0001799300000000, 0.0013276900000000 ] - [ -0.0002224200000000, -0.0001799300000000, 0.0013276900000000 ] - [ -0.0000206100000000, 0.0000000000000000, -0.0032830100000000 ] - [ -0.0005665500000000, 0.0008528400000000, -0.0017017700000000 ] - [ -0.0005665500000000, -0.0008528400000000, -0.0017017700000000 ] - [ -0.0014648100000000, -0.0001024600000000, 0.0031696100000000 ] - [ -0.0000726300000000, 0.0000000000000000, 0.0006460000000000 ] - [ -0.0014648100000000, 0.0001024600000000, 0.0031696100000000 ] - [ 0.0032698300000000, 0.0033153400000000, -0.0122054800000000 ] - [ 0.0008947500000000, 0.0000000000000000, -0.0006993800000000 ] - [ 0.0032698300000000, -0.0033153400000000, -0.0122054800000000 ] - [ 0.0306222700000000, 0.0000000000000000, -0.0312436300000000 ] - [ 0.0011495900000000, 0.0028120400000000, -0.0016153100000000 ] - [ 0.0011495900000000, -0.0028120400000000, -0.0016153100000000 ] - [ -0.0000113800000000, -0.0000841800000000, 0.0020433400000000 ] - [ 0.0001071200000000, 0.0000000000000000, 0.0007571800000000 ] - [ -0.0000113800000000, 0.0000841800000000, 0.0020433400000000 ] - [ -0.0014463300000000, 0.0000000000000000, 0.0021067800000000 ] - [ -0.0010603800000000, -0.0005815300000000, 0.0009444000000000 ] - [ -0.0010603800000000, 0.0005815300000000, 0.0009444000000000 ] - [ 0.0029872700000000, 0.0020045600000000, 0.0020801000000000 ] - [ 0.0001872100000000, 0.0000000000000000, 0.0000501600000000 ] - [ 0.0029872700000000, -0.0020045600000000, 0.0020801000000000 ] - [ 0.0001396900000000, 0.0060268400000000, -0.0067214300000000 ] - [ -0.0001346800000000, 0.0000000000000000, -0.0000756200000000 ] - [ 0.0001396900000000, -0.0060268400000000, -0.0067214300000000 ] - [ -0.0584780800000000, 0.0000000000000000, 0.0513762400000000 ] - [ -0.0016487200000000, -0.0000141100000000, 0.0015743500000000 ] - [ -0.0016487200000000, 0.0000141100000000, 0.0015743500000000 ] - [ 0.0121430700000000, 0.0000000000000000, -0.0067115500000000 ] - [ -0.0001216600000000, -0.0009071500000000, -0.0001213900000000 ] - [ -0.0001216600000000, 0.0009071500000000, -0.0001213900000000 ] - [ 0.0034891100000000, -0.0039512600000000, 0.0031299500000000 ] - [ -0.0002158200000000, 0.0000000000000000, 0.0003941100000000 ] - [ 0.0034891100000000, 0.0039512600000000, 0.0031299500000000 ] - [ 0.0002653900000000, -0.0007842800000000, -0.0016758300000000 ] - [ 0.0002047700000000, 0.0000000000000000, -0.0004444900000000 ] - [ 0.0002653900000000, 0.0007842800000000, -0.0016758300000000 ] - [ -0.0105817700000000, 0.0000000000000000, 0.0016723300000000 ] - [ -0.0001213400000000, -0.0004464900000000, 0.0015218500000000 ] - [ -0.0001213400000000, 0.0004464900000000, 0.0015218500000000 ] - [ -0.0002084400000000, 0.0000000000000000, -0.0018029800000000 ] - [ -0.0000212600000000, -0.0001659200000000, -0.0009401800000000 ] - [ -0.0000212600000000, 0.0001659200000000, -0.0009401800000000 ] - [ -0.0010290500000000, 0.0004953700000000, -0.0007143400000000 ] - [ -0.0006846700000000, 0.0000000000000000, -0.0001365300000000 ] - [ -0.0010290500000000, -0.0004953700000000, -0.0007143400000000 ] - [ 0.0002444400000000, -0.0001009600000000, -0.0006280000000000 ] - [ 0.0002550400000000, 0.0000000000000000, -0.0003428800000000 ] - [ 0.0002444400000000, 0.0001009600000000, -0.0006280000000000 ] - [ 0.0023238600000000, 0.0000000000000000, -0.0006159100000000 ] - [ 0.0008144900000000, -0.0007004400000000, -0.0004113100000000 ] - [ 0.0008144900000000, 0.0007004400000000, -0.0004113100000000 ] - [ 0.0005828800000000, -0.0000668100000000, 0.0014035400000000 ] - [ -0.0000043900000000, 0.0000000000000000, 0.0007537800000000 ] - [ 0.0005828800000000, 0.0000668100000000, 0.0014035400000000 ] - [ 0.0001300300000000, 0.0000000000000000, -0.0001926200000000 ] - [ 0.0002565200000000, 0.0002116500000000, 0.0001101700000000 ] - [ 0.0002565200000000, -0.0002116500000000, 0.0001101700000000 ] - [ 0.0005228600000000, 0.0000000000000000, -0.0011934700000000 ] - [ 0.0003831400000000, 0.0002197800000000, -0.0008818000000000 ] - [ 0.0003831400000000, -0.0002197800000000, -0.0008818000000000 ] - [ 0.0006101400000000, 0.0005661400000000, -0.0004906300000000 ] - [ -0.0001249200000000, 0.0000000000000000, -0.0003963300000000 ] - [ 0.0006101400000000, -0.0005661400000000, -0.0004906300000000 ] - [ -0.0000968600000000, -0.0002405100000000, -0.0013648700000000 ] - [ 0.0001034700000000, 0.0000000000000000, -0.0006896900000000 ] - [ -0.0000968600000000, 0.0002405100000000, -0.0013648700000000 ] - [ 0.0075661200000000, 0.0000000000000000, 0.0010141700000000 ] - [ 0.0024013400000000, 0.0029368300000000, 0.0004572800000000 ] - [ 0.0024013400000000, -0.0029368300000000, 0.0004572800000000 ] - [ -0.0011177400000000, 0.0000000000000000, -0.0006416600000000 ] - [ -0.0001983300000000, -0.0005713400000000, -0.0000072200000000 ] - [ -0.0001983300000000, 0.0005713400000000, -0.0000072200000000 ] - [ -0.0021321600000000, -0.0016309800000000, 0.0012368200000000 ] - [ 0.0000860700000000, 0.0000000000000000, 0.0007175000000000 ] - [ -0.0021321600000000, 0.0016309800000000, 0.0012368200000000 ] - [ -0.0004576300000000, -0.0016635300000000, -0.0022213700000000 ] - [ 0.0000767200000000, 0.0000000000000000, -0.0001644400000000 ] - [ -0.0004576300000000, 0.0016635300000000, -0.0022213700000000 ] - [ -0.0002994400000000, 0.0000000000000000, -0.0028171800000000 ] - [ -0.0002013900000000, 0.0004699800000000, -0.0014551700000000 ] - [ -0.0002013900000000, -0.0004699800000000, -0.0014551700000000 ]- atom: 43 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0102923200000000, 0.0000000000000000, 0.0000044700000000 ] - [ 0.0021343500000000, -0.0020293800000000, -0.0005496200000000 ] - [ 0.0021343500000000, 0.0020293800000000, -0.0005496200000000 ] - [ 0.0024130900000000, 0.0000000000000000, -0.0000256300000000 ] - [ 0.0007387500000000, -0.0005650600000000, 0.0001330800000000 ] - [ 0.0007387500000000, 0.0005650600000000, 0.0001330800000000 ] - [ 0.0149113200000000, -0.0021204400000000, 0.0007657300000000 ] - [ 0.0023078900000000, 0.0000000000000000, -0.0003068800000000 ] - [ 0.0149113200000000, 0.0021204400000000, 0.0007657300000000 ] - [ 0.0013206700000000, 0.0004435500000000, -0.0018450000000000 ] - [ 0.0003628100000000, 0.0000000000000000, -0.0009773800000000 ] - [ 0.0013206700000000, -0.0004435500000000, -0.0018450000000000 ] - [ -0.0035166000000000, 0.0000000000000000, 0.0047420200000000 ] - [ -0.0016631500000000, -0.0002036200000000, 0.0021155600000000 ] - [ -0.0016631500000000, 0.0002036200000000, 0.0021155600000000 ] - [ -0.0063909700000000, 0.0000000000000000, -0.0036191400000000 ] - [ -0.0027163100000000, 0.0004089300000000, -0.0013564400000000 ] - [ -0.0027163100000000, -0.0004089300000000, -0.0013564400000000 ] - [ -0.0016681600000000, -0.0011932300000000, -0.0005394300000000 ] - [ -0.0005343200000000, 0.0000000000000000, -0.0000952400000000 ] - [ -0.0016681600000000, 0.0011932300000000, -0.0005394300000000 ] - [ -0.0033324300000000, -0.0044175300000000, 0.0014511900000000 ] - [ -0.0003436200000000, 0.0000000000000000, 0.0000307400000000 ] - [ -0.0033324300000000, 0.0044175300000000, 0.0014511900000000 ] - [ 0.0337875000000000, 0.0000000000000000, -0.0218700200000000 ] - [ 0.0005366400000000, -0.0004982000000000, -0.0005564900000000 ] - [ 0.0005366400000000, 0.0004982000000000, -0.0005564900000000 ] - [ 0.0013613800000000, -0.0007785100000000, 0.0005377400000000 ] - [ 0.0008404800000000, 0.0000000000000000, 0.0003473600000000 ] - [ 0.0013613800000000, 0.0007785100000000, 0.0005377400000000 ] - [ -0.0009545600000000, 0.0000000000000000, 0.0004722400000000 ] - [ -0.0006597000000000, -0.0003084200000000, 0.0000154300000000 ] - [ -0.0006597000000000, 0.0003084200000000, 0.0000154300000000 ] - [ -0.0051713800000000, -0.0004511100000000, 0.0005555700000000 ] - [ -0.0006031000000000, 0.0000000000000000, 0.0002801200000000 ] - [ -0.0051713800000000, 0.0004511100000000, 0.0005555700000000 ] - [ -0.0002993100000000, 0.0010666200000000, -0.0007385000000000 ] - [ -0.0000469400000000, 0.0000000000000000, -0.0000160700000000 ] - [ -0.0002993100000000, -0.0010666200000000, -0.0007385000000000 ] - [ 0.0065011900000000, 0.0000000000000000, -0.0122193500000000 ] - [ -0.0009867900000000, 0.0005573900000000, 0.0001847100000000 ] - [ -0.0009867900000000, -0.0005573900000000, 0.0001847100000000 ] - [ -0.0763062000000000, 0.0000000000000000, 0.0305008400000000 ] - [ -0.0020658800000000, -0.0006480600000000, 0.0002958100000000 ] - [ -0.0020658800000000, 0.0006480600000000, 0.0002958100000000 ] - [ -0.0098915800000000, -0.0000859900000000, -0.0003865200000000 ] - [ -0.0004579300000000, 0.0000000000000000, 0.0004508800000000 ] - [ -0.0098915800000000, 0.0000859900000000, -0.0003865200000000 ] - [ -0.0051818600000000, 0.0007388800000000, -0.0017759200000000 ] - [ -0.0008572500000000, 0.0000000000000000, -0.0004420100000000 ] - [ -0.0051818600000000, -0.0007388800000000, -0.0017759200000000 ] - [ -0.0027089300000000, 0.0000000000000000, 0.0005211100000000 ] - [ -0.0000870300000000, 0.0001557800000000, 0.0002725700000000 ] - [ -0.0000870300000000, -0.0001557800000000, 0.0002725700000000 ] - [ -0.0019635300000000, 0.0000000000000000, 0.0007079400000000 ] - [ -0.0002838000000000, 0.0001418900000000, -0.0001735700000000 ] - [ -0.0002838000000000, -0.0001418900000000, -0.0001735700000000 ] - [ -0.0006063400000000, 0.0003148600000000, 0.0002741300000000 ] - [ -0.0004614500000000, 0.0000000000000000, 0.0000898400000000 ] - [ -0.0006063400000000, -0.0003148600000000, 0.0002741300000000 ] - [ -0.0003397500000000, -0.0002427300000000, -0.0009581300000000 ] - [ -0.0000017900000000, 0.0000000000000000, -0.0006148600000000 ] - [ -0.0003397500000000, 0.0002427300000000, -0.0009581300000000 ] - [ 0.0178257700000000, 0.0000000000000000, -0.0069937200000000 ] - [ 0.0042184600000000, -0.0054451200000000, -0.0019558500000000 ] - [ 0.0042184600000000, 0.0054451200000000, -0.0019558500000000 ] - [ 0.0016626600000000, -0.0013671200000000, 0.0032484200000000 ] - [ -0.0000572600000000, 0.0000000000000000, 0.0010516600000000 ] - [ 0.0016626600000000, 0.0013671200000000, 0.0032484200000000 ] - [ 0.0002243900000000, 0.0000000000000000, 0.0004560400000000 ] - [ -0.0000356300000000, -0.0000055700000000, 0.0003184400000000 ] - [ -0.0000356300000000, 0.0000055700000000, 0.0003184400000000 ] - [ 0.0012626500000000, 0.0000000000000000, -0.0008584400000000 ] - [ 0.0006392200000000, 0.0002727900000000, -0.0004170700000000 ] - [ 0.0006392200000000, -0.0002727900000000, -0.0004170700000000 ] - [ 0.0005103600000000, 0.0002028600000000, -0.0000482700000000 ] - [ 0.0000465500000000, 0.0000000000000000, 0.0000838500000000 ] - [ 0.0005103600000000, -0.0002028600000000, -0.0000482700000000 ] - [ 0.0019370900000000, -0.0001325500000000, -0.0000631500000000 ] - [ 0.0006159000000000, 0.0000000000000000, -0.0001921100000000 ] - [ 0.0019370900000000, 0.0001325500000000, -0.0000631500000000 ] - [ 0.0025771700000000, 0.0000000000000000, 0.0002967000000000 ] - [ 0.0009357600000000, 0.0006498900000000, 0.0003768100000000 ] - [ 0.0009357600000000, -0.0006498900000000, 0.0003768100000000 ] - [ 0.0033620400000000, 0.0000000000000000, -0.0000850900000000 ] - [ 0.0014998800000000, 0.0008869900000000, -0.0001419100000000 ] - [ 0.0014998800000000, -0.0008869900000000, -0.0001419100000000 ] - [ 0.0020409500000000, 0.0001889900000000, 0.0000648700000000 ] - [ 0.0006310100000000, 0.0000000000000000, -0.0000811100000000 ] - [ 0.0020409500000000, -0.0001889900000000, 0.0000648700000000 ] - [ 0.0046885200000000, 0.0045400100000000, 0.0020804300000000 ] - [ 0.0003875700000000, 0.0000000000000000, -0.0001501600000000 ] - [ 0.0046885200000000, -0.0045400100000000, 0.0020804300000000 ] - [ 0.0035188500000000, 0.0000000000000000, 0.0054646500000000 ] - [ -0.0000233000000000, 0.0006146500000000, 0.0003387700000000 ] - [ -0.0000233000000000, -0.0006146500000000, 0.0003387700000000 ]- atom: 43 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0100633000000000, 0.0000000000000000, -0.0002770300000000 ] - [ -0.0020132800000000, 0.0020209300000000, -0.0000813100000000 ] - [ -0.0020132800000000, -0.0020209300000000, -0.0000813100000000 ] - [ -0.0025346000000000, 0.0000000000000000, 0.0004153500000000 ] - [ -0.0008598200000000, 0.0005626800000000, 0.0002546400000000 ] - [ -0.0008598200000000, -0.0005626800000000, 0.0002546400000000 ] - [ -0.0151986500000000, 0.0027604000000000, -0.0002647800000000 ] - [ -0.0021933200000000, 0.0000000000000000, 0.0007190000000000 ] - [ -0.0151986500000000, -0.0027604000000000, -0.0002647800000000 ] - [ -0.0014669200000000, -0.0004522000000000, 0.0011980800000000 ] - [ -0.0004835900000000, 0.0000000000000000, 0.0003455200000000 ] - [ -0.0014669200000000, 0.0004522000000000, 0.0011980800000000 ] - [ 0.0036267900000000, 0.0000000000000000, -0.0041409300000000 ] - [ 0.0017620200000000, 0.0001986000000000, -0.0014901900000000 ] - [ 0.0017620200000000, -0.0001986000000000, -0.0014901900000000 ] - [ 0.0062748300000000, 0.0000000000000000, 0.0032454100000000 ] - [ 0.0025816500000000, -0.0004171900000000, 0.0009618600000000 ] - [ 0.0025816500000000, 0.0004171900000000, 0.0009618600000000 ] - [ 0.0018087700000000, 0.0011925500000000, 0.0001238300000000 ] - [ 0.0006732400000000, 0.0000000000000000, -0.0003148100000000 ] - [ 0.0018087700000000, -0.0011925500000000, 0.0001238300000000 ] - [ 0.0032410300000000, 0.0044019500000000, -0.0008078700000000 ] - [ 0.0002545700000000, 0.0000000000000000, 0.0006048000000000 ] - [ 0.0032410300000000, -0.0044019500000000, -0.0008078700000000 ] - [ -0.0342122800000000, 0.0000000000000000, 0.0214620000000000 ] - [ -0.0006787600000000, 0.0005807100000000, 0.0004019800000000 ] - [ -0.0006787600000000, -0.0005807100000000, 0.0004019800000000 ] - [ -0.0011956900000000, 0.0007677900000000, -0.0007171200000000 ] - [ -0.0006682700000000, 0.0000000000000000, -0.0005345600000000 ] - [ -0.0011956900000000, -0.0007677900000000, -0.0007171200000000 ] - [ 0.0007615400000000, 0.0000000000000000, -0.0002961400000000 ] - [ 0.0004703000000000, 0.0003056500000000, 0.0001584200000000 ] - [ 0.0004703000000000, -0.0003056500000000, 0.0001584200000000 ] - [ 0.0053322400000000, 0.0004354500000000, -0.0003783800000000 ] - [ 0.0007889900000000, 0.0000000000000000, -0.0001013000000000 ] - [ 0.0053322400000000, -0.0004354500000000, -0.0003783800000000 ] - [ 0.0000986100000000, -0.0010632500000000, 0.0004534400000000 ] - [ -0.0001514800000000, 0.0000000000000000, -0.0002656900000000 ] - [ 0.0000986100000000, 0.0010632500000000, 0.0004534400000000 ] - [ -0.0069620600000000, 0.0000000000000000, 0.0120843000000000 ] - [ 0.0004326100000000, -0.0005625000000000, -0.0001823200000000 ] - [ 0.0004326100000000, 0.0005625000000000, -0.0001823200000000 ] - [ 0.0775051700000000, 0.0000000000000000, -0.0309136700000000 ] - [ 0.0022026700000000, 0.0006385000000000, -0.0001848400000000 ] - [ 0.0022026700000000, -0.0006385000000000, -0.0001848400000000 ] - [ 0.0097222000000000, -0.0001159800000000, 0.0003298500000000 ] - [ 0.0002790800000000, 0.0000000000000000, -0.0006386500000000 ] - [ 0.0097222000000000, 0.0001159800000000, 0.0003298500000000 ] - [ 0.0051925200000000, -0.0007428800000000, 0.0018312600000000 ] - [ 0.0008494000000000, 0.0000000000000000, 0.0005397100000000 ] - [ 0.0051925200000000, 0.0007428800000000, 0.0018312600000000 ] - [ 0.0027218300000000, 0.0000000000000000, -0.0004048700000000 ] - [ 0.0000986900000000, -0.0001885100000000, -0.0001384000000000 ] - [ 0.0000986900000000, 0.0001885100000000, -0.0001384000000000 ] - [ 0.0021339200000000, 0.0000000000000000, -0.0008782200000000 ] - [ 0.0004669000000000, -0.0001444900000000, -0.0000061100000000 ] - [ 0.0004669000000000, 0.0001444900000000, -0.0000061100000000 ] - [ 0.0004772000000000, -0.0003131200000000, -0.0001250300000000 ] - [ 0.0003317100000000, 0.0000000000000000, 0.0000579800000000 ] - [ 0.0004772000000000, 0.0003131200000000, -0.0001250300000000 ] - [ 0.0008859800000000, 0.0002492900000000, 0.0009662900000000 ] - [ 0.0005436900000000, 0.0000000000000000, 0.0006203600000000 ] - [ 0.0008859800000000, -0.0002492900000000, 0.0009662900000000 ] - [ -0.0178999200000000, 0.0000000000000000, 0.0068281400000000 ] - [ -0.0040479100000000, 0.0054742200000000, 0.0016778900000000 ] - [ -0.0040479100000000, -0.0054742200000000, 0.0016778900000000 ] - [ -0.0018532700000000, 0.0013839900000000, -0.0029874900000000 ] - [ -0.0001275600000000, 0.0000000000000000, -0.0007746900000000 ] - [ -0.0018532700000000, -0.0013839900000000, -0.0029874900000000 ] - [ -0.0007480900000000, 0.0000000000000000, -0.0004548900000000 ] - [ -0.0004924600000000, 0.0000054900000000, -0.0003180100000000 ] - [ -0.0004924600000000, -0.0000054900000000, -0.0003180100000000 ] - [ -0.0011368500000000, 0.0000000000000000, 0.0007300000000000 ] - [ -0.0005085900000000, -0.0002717600000000, 0.0002818500000000 ] - [ -0.0005085900000000, 0.0002717600000000, 0.0002818500000000 ] - [ -0.0006893600000000, -0.0002008800000000, 0.0002303300000000 ] - [ -0.0002270900000000, 0.0000000000000000, 0.0000992700000000 ] - [ -0.0006893600000000, 0.0002008800000000, 0.0002303300000000 ] - [ -0.0019406900000000, 0.0001380000000000, -0.0000280500000000 ] - [ -0.0006234000000000, 0.0000000000000000, 0.0000984000000000 ] - [ -0.0019406900000000, -0.0001380000000000, -0.0000280500000000 ] - [ -0.0025715400000000, 0.0000000000000000, -0.0004029600000000 ] - [ -0.0009312600000000, -0.0006459100000000, -0.0004790900000000 ] - [ -0.0009312600000000, 0.0006459100000000, -0.0004790900000000 ] - [ -0.0031836900000000, 0.0000000000000000, 0.0002671100000000 ] - [ -0.0013163600000000, -0.0008781900000000, 0.0003224200000000 ] - [ -0.0013163600000000, 0.0008781900000000, 0.0003224200000000 ] - [ -0.0021693000000000, -0.0001831100000000, -0.0002104600000000 ] - [ -0.0007644900000000, 0.0000000000000000, -0.0000648300000000 ] - [ -0.0021693000000000, 0.0001831100000000, -0.0002104600000000 ] - [ -0.0041269600000000, -0.0044940700000000, -0.0020552700000000 ] - [ 0.0001412100000000, 0.0000000000000000, 0.0001492400000000 ] - [ -0.0041269600000000, 0.0044940700000000, -0.0020552700000000 ] - [ -0.0033271400000000, 0.0000000000000000, -0.0051835600000000 ] - [ 0.0002122400000000, -0.0006116900000000, -0.0000473200000000 ] - [ 0.0002122400000000, 0.0006116900000000, -0.0000473200000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000360800000000, 0.0105974800000000, -0.0003075900000000 ] - [ -0.0015230600000000, -0.0034509400000000, -0.0023038000000000 ] - [ 0.0016141700000000, -0.0034581000000000, 0.0016565200000000 ] - [ -0.0000773100000000, 0.0016726700000000, 0.0001909800000000 ] - [ -0.0010063800000000, -0.0008025300000000, 0.0011287200000000 ] - [ 0.0008540100000000, -0.0008073000000000, -0.0007302200000000 ] - [ -0.0029427000000000, 0.0156642600000000, -0.0024839000000000 ] - [ 0.0000672900000000, -0.0066191800000000, 0.0002024400000000 ] - [ 0.0022134600000000, 0.0148089200000000, 0.0030323500000000 ] - [ 0.0028099800000000, 0.0020879700000000, 0.0040173300000000 ] - [ -0.0000540400000000, -0.0035433200000000, -0.0003152900000000 ] - [ -0.0029292700000000, 0.0020711300000000, -0.0046573600000000 ] - [ 0.0000573600000000, 0.0019009500000000, 0.0003146300000000 ] - [ 0.0012968900000000, -0.0009025800000000, -0.0014634100000000 ] - [ -0.0011821900000000, -0.0009045000000000, 0.0020863900000000 ] - [ -0.0000637600000000, 0.0036843800000000, -0.0001961500000000 ] - [ 0.0017347600000000, -0.0017367800000000, 0.0009538400000000 ] - [ -0.0018646200000000, -0.0017389500000000, -0.0013429400000000 ] - [ -0.0001550500000000, 0.0006207600000000, -0.0006067600000000 ] - [ 0.0000771500000000, -0.0012250900000000, -0.0002029400000000 ] - [ 0.0003126300000000, 0.0006146400000000, 0.0002020600000000 ] - [ -0.0011824100000000, 0.0012432400000000, 0.0011612200000000 ] - [ -0.0000495800000000, -0.0024067500000000, 0.0003213900000000 ] - [ 0.0011079100000000, 0.0012051700000000, -0.0005313300000000 ] - [ -0.0001682500000000, 0.0240471100000000, 0.0000890400000000 ] - [ -0.0030786800000000, -0.0114811900000000, 0.0006882000000000 ] - [ 0.0029062500000000, -0.0115180500000000, -0.0008415500000000 ] - [ 0.0013974000000000, 0.0015744800000000, -0.0032908500000000 ] - [ 0.0000876300000000, -0.0027075900000000, -0.0000905300000000 ] - [ -0.0012242800000000, 0.0015746600000000, 0.0031106300000000 ] - [ -0.0000864200000000, 0.0009965400000000, 0.0000827800000000 ] - [ 0.0004323900000000, -0.0004990000000000, 0.0003218500000000 ] - [ -0.0006096800000000, -0.0005024500000000, -0.0001507600000000 ] - [ -0.0022048000000000, 0.0010542300000000, 0.0004106200000000 ] - [ 0.0000911300000000, -0.0020107000000000, 0.0000866800000000 ] - [ 0.0024012500000000, 0.0010462500000000, -0.0002359200000000 ] - [ 0.0001029600000000, -0.0005455500000000, -0.0004715900000000 ] - [ -0.0000979500000000, 0.0010617900000000, -0.0001443000000000 ] - [ -0.0002984900000000, -0.0005363100000000, 0.0001918100000000 ] - [ -0.0003036200000000, -0.0045865300000000, 0.0000414100000000 ] - [ 0.0018317000000000, 0.0018104900000000, -0.0009075200000000 ] - [ -0.0023636800000000, 0.0018174100000000, 0.0009027200000000 ] - [ 0.0010849400000000, -0.1115973900000000, 0.0000605400000000 ] - [ 0.0007163300000000, 0.0045715000000000, 0.0009676900000000 ] - [ -0.0005702800000000, 0.0045591300000000, -0.0008461000000000 ] - [ -0.0023682500000000, 0.0234238300000000, -0.0239090400000000 ] - [ -0.0000888200000000, 0.0039882400000000, -0.0000955200000000 ] - [ 0.0021522900000000, 0.0232701700000000, 0.0233483400000000 ] - [ 0.0002783100000000, 0.0017143900000000, 0.0106511100000000 ] - [ -0.0000001300000000, 0.0019452000000000, 0.0000508100000000 ] - [ -0.0002583600000000, 0.0017143700000000, -0.0104896800000000 ] - [ 0.0000098800000000, -0.0045472300000000, 0.0000589400000000 ] - [ -0.0007802900000000, 0.0045367900000000, -0.0037194600000000 ] - [ 0.0007857300000000, 0.0045371100000000, 0.0038128400000000 ] - [ 0.0000961700000000, -0.0035173800000000, -0.0000900900000000 ] - [ -0.0001672000000000, 0.0023683400000000, 0.0007031500000000 ] - [ 0.0003518900000000, 0.0023740300000000, -0.0008832400000000 ] - [ 0.0002511300000000, -0.0006439800000000, -0.0004309400000000 ] - [ -0.0000622700000000, 0.0014979400000000, 0.0000705300000000 ] - [ -0.0003766100000000, -0.0006396400000000, 0.0005726700000000 ] - [ -0.0005245100000000, -0.0006245100000000, 0.0004973900000000 ] - [ 0.0002681300000000, 0.0012751900000000, 0.0000022100000000 ] - [ 0.0010652400000000, -0.0006220300000000, -0.0004924100000000 ] - [ 0.0000947200000000, -0.0075201600000000, -0.0001575800000000 ] - [ -0.0046662700000000, 0.0079178600000000, 0.0019052500000000 ] - [ 0.0048224300000000, 0.0078476600000000, -0.0021747200000000 ] - [ -0.0038094200000000, -0.0008350600000000, -0.0020878400000000 ] - [ -0.0000987600000000, 0.0017964200000000, 0.0001391700000000 ] - [ 0.0036038700000000, -0.0008288200000000, 0.0023439900000000 ] - [ -0.0002674000000000, -0.0019470800000000, 0.0000007000000000 ] - [ -0.0007167600000000, 0.0009400200000000, -0.0002192800000000 ] - [ 0.0001751700000000, 0.0009409100000000, 0.0002188700000000 ] - [ 0.0000621200000000, -0.0005393400000000, -0.0000689700000000 ] - [ -0.0002092800000000, 0.0002879100000000, 0.0002842700000000 ] - [ 0.0003354100000000, 0.0002896300000000, -0.0004159800000000 ] - [ -0.0000269000000000, -0.0004368500000000, 0.0000158800000000 ] - [ -0.0000909400000000, 0.0008809100000000, 0.0000913400000000 ] - [ -0.0001594300000000, -0.0004361500000000, 0.0001680200000000 ] - [ 0.0005317100000000, -0.0005112900000000, 0.0001132100000000 ] - [ -0.0000061600000000, 0.0009948800000000, -0.0000476100000000 ] - [ -0.0005437600000000, -0.0005089700000000, -0.0002076500000000 ] - [ -0.0000072700000000, -0.0007855700000000, -0.0000473700000000 ] - [ -0.0002915400000000, 0.0003652400000000, -0.0005754300000000 ] - [ 0.0002918000000000, 0.0003711700000000, 0.0004726000000000 ] - [ 0.0000869900000000, -0.0014366800000000, 0.0000903300000000 ] - [ -0.0002708900000000, 0.0006929100000000, 0.0001629100000000 ] - [ 0.0004459500000000, 0.0006959700000000, 0.0000189600000000 ] - [ 0.0001162600000000, -0.0005659500000000, -0.0000286000000000 ] - [ -0.0000667000000000, 0.0011811900000000, -0.0000696100000000 ] - [ -0.0002558400000000, -0.0005620200000000, -0.0001149600000000 ] - [ 0.0032140400000000, 0.0004709200000000, 0.0016291500000000 ] - [ 0.0002701400000000, 0.0016163800000000, 0.0000010300000000 ] - [ -0.0026789800000000, 0.0004873500000000, -0.0016282000000000 ] - [ 0.0000895800000000, -0.0006666400000000, 0.0001386100000000 ] - [ 0.0007254800000000, 0.0005224200000000, 0.0006983900000000 ] - [ -0.0005288300000000, 0.0005256400000000, -0.0004075500000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0003140800000000, 0.0000000000000000, 0.0096622600000000 ] - [ -0.0005927600000000, -0.0044585900000000, 0.0011346500000000 ] - [ -0.0005927600000000, 0.0044585900000000, 0.0011346500000000 ] - [ 0.0020943000000000, 0.0000000000000000, -0.0080124700000000 ] - [ 0.0006482800000000, -0.0002435900000000, -0.0035175100000000 ] - [ 0.0006482800000000, 0.0002435900000000, -0.0035175100000000 ] - [ 0.0006754100000000, -0.0049609000000000, 0.0158096200000000 ] - [ -0.0011850600000000, 0.0000000000000000, 0.0022951400000000 ] - [ 0.0006754100000000, 0.0049609000000000, 0.0158096200000000 ] - [ -0.0048958300000000, 0.0007453500000000, -0.0049289300000000 ] - [ -0.0019189100000000, 0.0000000000000000, -0.0010606700000000 ] - [ -0.0048958300000000, -0.0007453500000000, -0.0049289300000000 ] - [ 0.0015282600000000, 0.0000000000000000, -0.0009287800000000 ] - [ 0.0004560900000000, -0.0009782700000000, 0.0003334100000000 ] - [ 0.0004560900000000, 0.0009782700000000, 0.0003334100000000 ] - [ -0.0001392000000000, 0.0000000000000000, 0.0033226400000000 ] - [ -0.0006206300000000, 0.0001145300000000, 0.0013417800000000 ] - [ -0.0006206300000000, -0.0001145300000000, 0.0013417800000000 ] - [ -0.0014292200000000, -0.0023162900000000, -0.0026659200000000 ] - [ -0.0001284500000000, 0.0000000000000000, -0.0013824100000000 ] - [ -0.0014292200000000, 0.0023162900000000, -0.0026659200000000 ] - [ 0.0037016700000000, 0.0030256800000000, -0.0009953700000000 ] - [ 0.0012369000000000, 0.0000000000000000, -0.0001319600000000 ] - [ 0.0037016700000000, -0.0030256800000000, -0.0009953700000000 ] - [ -0.0282722300000000, 0.0000000000000000, 0.1173000400000000 ] - [ 0.0041061400000000, 0.0118368700000000, 0.0031156700000000 ] - [ 0.0041061400000000, -0.0118368700000000, 0.0031156700000000 ] - [ 0.0030968800000000, -0.0022714100000000, -0.0070568600000000 ] - [ 0.0004926500000000, 0.0000000000000000, -0.0010649800000000 ] - [ 0.0030968800000000, 0.0022714100000000, -0.0070568600000000 ] - [ -0.0011197000000000, 0.0000000000000000, -0.0023516300000000 ] - [ -0.0008257500000000, -0.0000528400000000, -0.0013599600000000 ] - [ -0.0008257500000000, 0.0000528400000000, -0.0013599600000000 ] - [ -0.0031160700000000, -0.0006989400000000, 0.0024952500000000 ] - [ -0.0002025800000000, 0.0000000000000000, 0.0011546800000000 ] - [ -0.0031160700000000, 0.0006989400000000, 0.0024952500000000 ] - [ -0.0004541400000000, 0.0002384400000000, 0.0025333100000000 ] - [ -0.0002780400000000, 0.0000000000000000, 0.0010381400000000 ] - [ -0.0004541400000000, -0.0002384400000000, 0.0025333100000000 ] - [ -0.0093747600000000, 0.0000000000000000, 0.0067934900000000 ] - [ -0.0023941200000000, -0.0016167700000000, 0.0001871200000000 ] - [ -0.0023941200000000, 0.0016167700000000, 0.0001871200000000 ] - [ 0.0289292100000000, 0.0000000000000000, -0.2149603000000000 ] - [ 0.0002959100000000, -0.0009129000000000, -0.0054349900000000 ] - [ 0.0002959100000000, 0.0009129000000000, -0.0054349900000000 ] - [ 0.0014564800000000, -0.0337842300000000, 0.0119444200000000 ] - [ 0.0003513400000000, 0.0000000000000000, -0.0011096800000000 ] - [ 0.0014564800000000, 0.0337842300000000, 0.0119444200000000 ] - [ -0.0026081700000000, 0.0115429000000000, 0.0109092500000000 ] - [ -0.0004872900000000, 0.0000000000000000, -0.0012992500000000 ] - [ -0.0026081700000000, -0.0115429000000000, 0.0109092500000000 ] - [ 0.0006085000000000, 0.0000000000000000, 0.0059605100000000 ] - [ 0.0005919400000000, -0.0042779300000000, 0.0055886100000000 ] - [ 0.0005919400000000, 0.0042779300000000, 0.0055886100000000 ] - [ -0.0017761700000000, 0.0000000000000000, 0.0044263500000000 ] - [ 0.0000616700000000, 0.0032692800000000, 0.0020478900000000 ] - [ 0.0000616700000000, -0.0032692800000000, 0.0020478900000000 ] - [ -0.0002658300000000, 0.0005066300000000, 0.0037063400000000 ] - [ -0.0000821400000000, 0.0000000000000000, 0.0031698000000000 ] - [ -0.0002658300000000, -0.0005066300000000, 0.0037063400000000 ] - [ -0.0011916100000000, 0.0007270900000000, 0.0007829300000000 ] - [ 0.0000796000000000, 0.0000000000000000, 0.0002014400000000 ] - [ -0.0011916100000000, -0.0007270900000000, 0.0007829300000000 ] - [ -0.0076308500000000, 0.0000000000000000, -0.0031491100000000 ] - [ -0.0000910800000000, 0.0010739300000000, -0.0006993700000000 ] - [ -0.0000910800000000, -0.0010739300000000, -0.0006993700000000 ] - [ 0.0016740000000000, -0.0000818900000000, -0.0022063200000000 ] - [ 0.0004562000000000, 0.0000000000000000, -0.0007341700000000 ] - [ 0.0016740000000000, 0.0000818900000000, -0.0022063200000000 ] - [ 0.0010917400000000, 0.0000000000000000, 0.0011305300000000 ] - [ 0.0007870000000000, -0.0003351300000000, 0.0008145700000000 ] - [ 0.0007870000000000, 0.0003351300000000, 0.0008145700000000 ] - [ 0.0008653000000000, 0.0000000000000000, 0.0014590200000000 ] - [ 0.0004164100000000, 0.0003523700000000, 0.0009632700000000 ] - [ 0.0004164100000000, -0.0003523700000000, 0.0009632700000000 ] - [ 0.0001206400000000, 0.0000172900000000, 0.0012659100000000 ] - [ 0.0001119000000000, 0.0000000000000000, 0.0008343100000000 ] - [ 0.0001206400000000, -0.0000172900000000, 0.0012659100000000 ] - [ 0.0004855100000000, 0.0004439000000000, 0.0002388800000000 ] - [ -0.0002290600000000, 0.0000000000000000, 0.0001962500000000 ] - [ 0.0004855100000000, -0.0004439000000000, 0.0002388800000000 ] - [ -0.0018193700000000, 0.0000000000000000, 0.0000113700000000 ] - [ -0.0007590500000000, -0.0003148400000000, -0.0000522200000000 ] - [ -0.0007590500000000, 0.0003148400000000, -0.0000522200000000 ] - [ 0.0003724500000000, 0.0000000000000000, -0.0008504200000000 ] - [ 0.0008093500000000, 0.0006996800000000, -0.0006456200000000 ] - [ 0.0008093500000000, -0.0006996800000000, -0.0006456200000000 ] - [ 0.0000774000000000, 0.0000427700000000, -0.0019447300000000 ] - [ -0.0000680400000000, 0.0000000000000000, -0.0012229100000000 ] - [ 0.0000774000000000, -0.0000427700000000, -0.0019447300000000 ] - [ 0.0044574800000000, 0.0042013000000000, -0.0013326700000000 ] - [ 0.0008613200000000, 0.0000000000000000, -0.0007910000000000 ] - [ 0.0044574800000000, -0.0042013000000000, -0.0013326700000000 ] - [ 0.0063641600000000, 0.0000000000000000, 0.0124992100000000 ] - [ 0.0001170700000000, 0.0006576800000000, 0.0014249000000000 ] - [ 0.0001170700000000, -0.0006576800000000, 0.0014249000000000 ]- atom: 43 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0011852500000000, 0.0000000000000000, -0.0090975900000000 ] - [ 0.0006881800000000, 0.0044418400000000, -0.0017495600000000 ] - [ 0.0006881800000000, -0.0044418400000000, -0.0017495600000000 ] - [ -0.0022429300000000, 0.0000000000000000, 0.0084029000000000 ] - [ -0.0007885800000000, 0.0002350700000000, 0.0039102100000000 ] - [ -0.0007885800000000, -0.0002350700000000, 0.0039102100000000 ] - [ -0.0004689300000000, 0.0049624800000000, -0.0153898300000000 ] - [ 0.0013506800000000, 0.0000000000000000, -0.0018963800000000 ] - [ -0.0004689300000000, -0.0049624800000000, -0.0153898300000000 ] - [ 0.0048125200000000, -0.0007676300000000, 0.0042677400000000 ] - [ 0.0018192000000000, 0.0000000000000000, 0.0004145500000000 ] - [ 0.0048125200000000, 0.0007676300000000, 0.0042677400000000 ] - [ -0.0014354800000000, 0.0000000000000000, 0.0015975800000000 ] - [ -0.0003625700000000, 0.0009726100000000, 0.0003258300000000 ] - [ -0.0003625700000000, -0.0009726100000000, 0.0003258300000000 ] - [ -0.0000287900000000, 0.0000000000000000, -0.0037443800000000 ] - [ 0.0004612300000000, -0.0001124400000000, -0.0017576400000000 ] - [ 0.0004612300000000, 0.0001124400000000, -0.0017576400000000 ] - [ 0.0015471100000000, 0.0022950500000000, 0.0022633300000000 ] - [ 0.0002615300000000, 0.0000000000000000, 0.0009835600000000 ] - [ 0.0015471100000000, -0.0022950500000000, 0.0022633300000000 ] - [ -0.0038104100000000, -0.0030287900000000, 0.0016174400000000 ] - [ -0.0013441500000000, 0.0000000000000000, 0.0007600200000000 ] - [ -0.0038104100000000, 0.0030287900000000, 0.0016174400000000 ] - [ 0.0307109000000000, 0.0000000000000000, -0.1260216200000000 ] - [ -0.0042908400000000, -0.0118370000000000, -0.0033033600000000 ] - [ -0.0042908400000000, 0.0118370000000000, -0.0033033600000000 ] - [ -0.0028822900000000, 0.0022488900000000, 0.0068652900000000 ] - [ -0.0002952800000000, 0.0000000000000000, 0.0008947200000000 ] - [ -0.0028822900000000, -0.0022488900000000, 0.0068652900000000 ] - [ 0.0009349000000000, 0.0000000000000000, 0.0025253900000000 ] - [ 0.0006409900000000, 0.0000501100000000, 0.0015323600000000 ] - [ 0.0006409900000000, -0.0000501100000000, 0.0015323600000000 ] - [ 0.0032811100000000, 0.0007002500000000, -0.0023107100000000 ] - [ 0.0003717700000000, 0.0000000000000000, -0.0009726800000000 ] - [ 0.0032811100000000, -0.0007002500000000, -0.0023107100000000 ] - [ 0.0002655800000000, -0.0002282800000000, -0.0028086300000000 ] - [ 0.0000876800000000, 0.0000000000000000, -0.0013204000000000 ] - [ 0.0002655800000000, 0.0002282800000000, -0.0028086300000000 ] - [ 0.0089500800000000, 0.0000000000000000, -0.0068435000000000 ] - [ 0.0018611200000000, 0.0016220500000000, -0.0001856800000000 ] - [ 0.0018611200000000, -0.0016220500000000, -0.0001856800000000 ] - [ -0.0325398300000000, 0.0000000000000000, 0.2226019600000000 ] - [ -0.0001857000000000, 0.0009013700000000, 0.0055954600000000 ] - [ -0.0001857000000000, -0.0009013700000000, 0.0055954600000000 ] - [ -0.0016590600000000, 0.0343032900000000, -0.0122458800000000 ] - [ -0.0005358400000000, 0.0000000000000000, 0.0009344200000000 ] - [ -0.0016590600000000, -0.0343032900000000, -0.0122458800000000 ] - [ 0.0025713900000000, -0.0113493000000000, -0.0107120300000000 ] - [ 0.0004768800000000, 0.0000000000000000, 0.0013805400000000 ] - [ 0.0025713900000000, 0.0113493000000000, -0.0107120300000000 ] - [ -0.0005944100000000, 0.0000000000000000, -0.0059397700000000 ] - [ -0.0005913600000000, 0.0042799100000000, -0.0055073800000000 ] - [ -0.0005913600000000, -0.0042799100000000, -0.0055073800000000 ] - [ 0.0019338900000000, 0.0000000000000000, -0.0045868200000000 ] - [ 0.0001186000000000, -0.0032446000000000, -0.0022246100000000 ] - [ 0.0001186000000000, 0.0032446000000000, -0.0022246100000000 ] - [ 0.0001344600000000, -0.0004950000000000, -0.0035589700000000 ] - [ -0.0000463100000000, 0.0000000000000000, -0.0030148100000000 ] - [ 0.0001344600000000, 0.0004950000000000, -0.0035589700000000 ] - [ 0.0017131300000000, -0.0007240400000000, -0.0007937400000000 ] - [ 0.0004477400000000, 0.0000000000000000, -0.0002139100000000 ] - [ 0.0017131300000000, 0.0007240400000000, -0.0007937400000000 ] - [ 0.0078856000000000, 0.0000000000000000, 0.0027817500000000 ] - [ 0.0003323900000000, -0.0011421300000000, 0.0003895500000000 ] - [ 0.0003323900000000, 0.0011421300000000, 0.0003895500000000 ] - [ -0.0018582500000000, 0.0000793500000000, 0.0025224300000000 ] - [ -0.0006509300000000, 0.0000000000000000, 0.0010309300000000 ] - [ -0.0018582500000000, -0.0000793500000000, 0.0025224300000000 ] - [ -0.0016371800000000, 0.0000000000000000, -0.0011235000000000 ] - [ -0.0013253700000000, 0.0003376900000000, -0.0008089300000000 ] - [ -0.0013253700000000, -0.0003376900000000, -0.0008089300000000 ] - [ -0.0007271100000000, 0.0000000000000000, -0.0016032100000000 ] - [ -0.0002852700000000, -0.0003491300000000, -0.0011096200000000 ] - [ -0.0002852700000000, 0.0003491300000000, -0.0011096200000000 ] - [ -0.0003013500000000, -0.0000183700000000, -0.0010791800000000 ] - [ -0.0002957800000000, 0.0000000000000000, -0.0006494700000000 ] - [ -0.0003013500000000, 0.0000183700000000, -0.0010791800000000 ] - [ -0.0004840000000000, -0.0004427500000000, -0.0003432300000000 ] - [ 0.0002284300000000, 0.0000000000000000, -0.0002977400000000 ] - [ -0.0004840000000000, 0.0004427500000000, -0.0003432300000000 ] - [ 0.0018311200000000, 0.0000000000000000, -0.0001028500000000 ] - [ 0.0007678800000000, 0.0003155700000000, -0.0000371700000000 ] - [ 0.0007678800000000, -0.0003155700000000, -0.0000371700000000 ] - [ -0.0001765100000000, 0.0000000000000000, 0.0010279300000000 ] - [ -0.0006156600000000, -0.0006948400000000, 0.0008252600000000 ] - [ -0.0006156600000000, 0.0006948400000000, 0.0008252600000000 ] - [ -0.0001948900000000, -0.0000433600000000, 0.0018030700000000 ] - [ -0.0000508400000000, 0.0000000000000000, 0.0010827000000000 ] - [ -0.0001948900000000, 0.0000433600000000, 0.0018030700000000 ] - [ -0.0039022900000000, -0.0041775600000000, 0.0012994400000000 ] - [ -0.0003167300000000, 0.0000000000000000, 0.0007863600000000 ] - [ -0.0039022900000000, 0.0041775600000000, 0.0012994400000000 ] - [ -0.0060936500000000, 0.0000000000000000, -0.0120788700000000 ] - [ 0.0000791900000000, -0.0006523600000000, -0.0011401600000000 ] - [ 0.0000791900000000, 0.0006523600000000, -0.0011401600000000 ]- atom: 46 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007731100000000, -0.0000350700000000, -0.0017440800000000 ] - [ 0.0007731100000000, 0.0000350700000000, -0.0017440800000000 ] - [ 0.0002793800000000, 0.0000000000000000, -0.0005008600000000 ] - [ 0.0023270600000000, 0.0002705200000000, 0.0017250000000000 ] - [ 0.0023270600000000, -0.0002705200000000, 0.0017250000000000 ] - [ 0.0007198500000000, 0.0000000000000000, 0.0006335100000000 ] - [ 0.0164398700000000, 0.0000000000000000, -0.0040971000000000 ] - [ 0.0018964100000000, 0.0006747700000000, -0.0000732100000000 ] - [ 0.0018964100000000, -0.0006747700000000, -0.0000732100000000 ] - [ 0.0134974200000000, 0.0000000000000000, -0.0001482200000000 ] - [ 0.0008508500000000, 0.0015145000000000, -0.0000281400000000 ] - [ 0.0008508500000000, -0.0015145000000000, -0.0000281400000000 ] - [ -0.0011399100000000, -0.0004176400000000, 0.0011904100000000 ] - [ -0.0011399100000000, 0.0004176400000000, 0.0011904100000000 ] - [ -0.0002558100000000, 0.0000000000000000, 0.0003540400000000 ] - [ -0.0048099000000000, -0.0043209200000000, 0.0001187800000000 ] - [ -0.0048099000000000, 0.0043209200000000, 0.0001187800000000 ] - [ -0.0010592800000000, 0.0000000000000000, -0.0005317300000000 ] - [ -0.0009417200000000, 0.0000000000000000, 0.0005553800000000 ] - [ -0.0004031400000000, 0.0001879900000000, 0.0002704200000000 ] - [ -0.0004031400000000, -0.0001879900000000, 0.0002704200000000 ] - [ -0.0106589300000000, 0.0000000000000000, 0.0040458500000000 ] - [ -0.0031124000000000, -0.0033269200000000, 0.0015899200000000 ] - [ -0.0031124000000000, 0.0033269200000000, 0.0015899200000000 ] - [ 0.0272966800000000, -0.0017093200000000, -0.0008329400000000 ] - [ 0.0272966800000000, 0.0017093200000000, -0.0008329400000000 ] - [ 0.0007703800000000, 0.0000000000000000, -0.0002212400000000 ] - [ 0.0002605400000000, 0.0000000000000000, -0.0000442200000000 ] - [ 0.0004027500000000, 0.0005213100000000, -0.0001575500000000 ] - [ 0.0004027500000000, -0.0005213100000000, -0.0001575500000000 ] - [ -0.0029297300000000, -0.0004018400000000, 0.0002711500000000 ] - [ -0.0029297300000000, 0.0004018400000000, 0.0002711500000000 ] - [ -0.0007429200000000, 0.0000000000000000, 0.0007602400000000 ] - [ -0.0016917700000000, 0.0000000000000000, -0.0002092000000000 ] - [ -0.0004701400000000, 0.0001537300000000, -0.0004117000000000 ] - [ -0.0004701400000000, -0.0001537300000000, -0.0004117000000000 ] - [ 0.0000703000000000, 0.0000000000000000, -0.0031096600000000 ] - [ -0.0004595900000000, 0.0003193900000000, -0.0013540700000000 ] - [ -0.0004595900000000, -0.0003193900000000, -0.0013540700000000 ] - [ 0.0088190700000000, -0.0129108900000000, -0.0035811700000000 ] - [ 0.0088190700000000, 0.0129108900000000, -0.0035811700000000 ] - [ -0.0007215600000000, 0.0000000000000000, 0.0001273100000000 ] - [ -0.0097305800000000, -0.0021857900000000, 0.0015609000000000 ] - [ -0.0097305800000000, 0.0021857900000000, 0.0015609000000000 ] - [ -0.0003037700000000, 0.0000000000000000, 0.0005135200000000 ] - [ -0.0733285400000000, 0.0000000000000000, 0.0000236700000000 ] - [ -0.0019828500000000, 0.0014297900000000, -0.0001342600000000 ] - [ -0.0019828500000000, -0.0014297900000000, -0.0001342600000000 ] - [ -0.0021788700000000, 0.0000000000000000, -0.0016011400000000 ] - [ -0.0002407100000000, -0.0000272600000000, 0.0003996500000000 ] - [ -0.0002407100000000, 0.0000272600000000, 0.0003996500000000 ] - [ -0.0092220800000000, 0.0034273300000000, 0.0035941800000000 ] - [ -0.0092220800000000, -0.0034273300000000, 0.0035941800000000 ] - [ -0.0005226700000000, 0.0000000000000000, -0.0003729300000000 ] - [ -0.0002350100000000, 0.0008073300000000, -0.0001350800000000 ] - [ -0.0002350100000000, -0.0008073300000000, -0.0001350800000000 ] - [ -0.0001241000000000, 0.0000000000000000, -0.0000802200000000 ] - [ -0.0021062400000000, 0.0000000000000000, 0.0019251900000000 ] - [ -0.0004406400000000, -0.0002612500000000, 0.0001055300000000 ] - [ -0.0004406400000000, 0.0002612500000000, 0.0001055300000000 ] - [ 0.0004161500000000, 0.0000000000000000, -0.0002946000000000 ] - [ 0.0002043200000000, -0.0003210300000000, -0.0001102700000000 ] - [ 0.0002043200000000, 0.0003210300000000, -0.0001102700000000 ] - [ 0.0009797300000000, 0.0033692000000000, -0.0012256000000000 ] - [ 0.0009797300000000, -0.0033692000000000, -0.0012256000000000 ] - [ -0.0001238200000000, 0.0000000000000000, -0.0000150300000000 ] - [ 0.0205215500000000, 0.0000000000000000, -0.0021421000000000 ] - [ -0.0003083400000000, -0.0010733100000000, 0.0002059200000000 ] - [ -0.0003083400000000, 0.0010733100000000, 0.0002059200000000 ] - [ 0.0015971700000000, 0.0033062900000000, 0.0007021700000000 ] - [ 0.0015971700000000, -0.0033062900000000, 0.0007021700000000 ] - [ -0.0000135400000000, 0.0000000000000000, -0.0000319500000000 ] - [ 0.0006640200000000, 0.0000651500000000, -0.0002837700000000 ] - [ 0.0006640200000000, -0.0000651500000000, -0.0002837700000000 ] - [ 0.0002023100000000, 0.0000000000000000, -0.0002763700000000 ] - [ 0.0013186900000000, 0.0000000000000000, -0.0003580600000000 ] - [ 0.0006773000000000, -0.0004359300000000, -0.0004279700000000 ] - [ 0.0006773000000000, 0.0004359300000000, -0.0004279700000000 ] - [ 0.0007259100000000, 0.0000000000000000, -0.0001558900000000 ] - [ 0.0003365700000000, -0.0002163700000000, -0.0001171100000000 ] - [ 0.0003365700000000, 0.0002163700000000, -0.0001171100000000 ] - [ 0.0030066800000000, 0.0000210700000000, -0.0001011100000000 ] - [ 0.0030066800000000, -0.0000210700000000, -0.0001011100000000 ] - [ 0.0015632100000000, 0.0000000000000000, -0.0000253000000000 ] - [ 0.0009354200000000, 0.0000582400000000, -0.0000604900000000 ] - [ 0.0009354200000000, -0.0000582400000000, -0.0000604900000000 ] - [ 0.0001933200000000, 0.0000000000000000, 0.0001858800000000 ] - [ 0.0032051700000000, 0.0000000000000000, 0.0002089700000000 ] - [ 0.0013420200000000, -0.0003540800000000, 0.0006427600000000 ] - [ 0.0013420200000000, 0.0003540800000000, 0.0006427600000000 ] - [ 0.0009494000000000, 0.0000000000000000, 0.0012225600000000 ] - [ 0.0003283100000000, -0.0000060500000000, 0.0002911900000000 ] - [ 0.0003283100000000, 0.0000060500000000, 0.0002911900000000 ] - [ -0.0001891600000000, -0.0000661800000000, -0.0000382200000000 ] - [ -0.0001891600000000, 0.0000661800000000, -0.0000382200000000 ] - [ 0.0001135200000000, 0.0000000000000000, -0.0000427400000000 ]- atom: 46 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0006372900000000, 0.0000509200000000, 0.0011362400000000 ] - [ -0.0006372900000000, -0.0000509200000000, 0.0011362400000000 ] - [ -0.0001650900000000, 0.0000000000000000, -0.0001325800000000 ] - [ -0.0024314600000000, -0.0002566900000000, -0.0013412200000000 ] - [ -0.0024314600000000, 0.0002566900000000, -0.0013412200000000 ] - [ -0.0008465700000000, 0.0000000000000000, -0.0002298400000000 ] - [ -0.0166745500000000, 0.0000000000000000, 0.0050276300000000 ] - [ -0.0017939900000000, -0.0006558400000000, 0.0004716700000000 ] - [ -0.0017939900000000, 0.0006558400000000, 0.0004716700000000 ] - [ -0.0141712900000000, 0.0000000000000000, -0.0010774200000000 ] - [ -0.0009875100000000, -0.0014957700000000, -0.0006038500000000 ] - [ -0.0009875100000000, 0.0014957700000000, -0.0006038500000000 ] - [ 0.0012400600000000, 0.0004242200000000, -0.0005588400000000 ] - [ 0.0012400600000000, -0.0004242200000000, -0.0005588400000000 ] - [ 0.0003519400000000, 0.0000000000000000, 0.0002845200000000 ] - [ 0.0046822400000000, 0.0043643500000000, -0.0005332000000000 ] - [ 0.0046822400000000, -0.0043643500000000, -0.0005332000000000 ] - [ 0.0009115200000000, 0.0000000000000000, 0.0001247900000000 ] - [ 0.0010859600000000, 0.0000000000000000, -0.0009535500000000 ] - [ 0.0005480500000000, -0.0001909400000000, -0.0006712400000000 ] - [ 0.0005480500000000, 0.0001909400000000, -0.0006712400000000 ] - [ 0.0104811500000000, 0.0000000000000000, -0.0033692600000000 ] - [ 0.0030100500000000, 0.0033112700000000, -0.0009488300000000 ] - [ 0.0030100500000000, -0.0033112700000000, -0.0009488300000000 ] - [ -0.0275781400000000, 0.0014255400000000, 0.0006480300000000 ] - [ -0.0275781400000000, -0.0014255400000000, 0.0006480300000000 ] - [ -0.0009383100000000, 0.0000000000000000, 0.0000458300000000 ] - [ -0.0000877300000000, 0.0000000000000000, -0.0001304600000000 ] - [ -0.0002308000000000, -0.0005273800000000, -0.0000149900000000 ] - [ -0.0002308000000000, 0.0005273800000000, -0.0000149900000000 ] - [ 0.0027513800000000, 0.0004098400000000, -0.0000897300000000 ] - [ 0.0027513800000000, -0.0004098400000000, -0.0000897300000000 ] - [ 0.0005543400000000, 0.0000000000000000, -0.0005855000000000 ] - [ 0.0018681000000000, 0.0000000000000000, 0.0003646500000000 ] - [ 0.0006564300000000, -0.0001616500000000, 0.0005768500000000 ] - [ 0.0006564300000000, 0.0001616500000000, 0.0005768500000000 ] - [ -0.0002675200000000, 0.0000000000000000, 0.0027980100000000 ] - [ 0.0002569400000000, -0.0003167600000000, 0.0010604000000000 ] - [ 0.0002569400000000, 0.0003167600000000, 0.0010604000000000 ] - [ -0.0092546900000000, 0.0127319800000000, 0.0035466700000000 ] - [ -0.0092546900000000, -0.0127319800000000, 0.0035466700000000 ] - [ 0.0001705400000000, 0.0000000000000000, -0.0001237500000000 ] - [ 0.0098807300000000, 0.0023344500000000, -0.0015561400000000 ] - [ 0.0098807300000000, -0.0023344500000000, -0.0015561400000000 ] - [ 0.0004317400000000, 0.0000000000000000, -0.0003785400000000 ] - [ 0.0742214400000000, 0.0000000000000000, -0.0000736500000000 ] - [ 0.0018015300000000, -0.0014480600000000, -0.0000461600000000 ] - [ 0.0018015300000000, 0.0014480600000000, -0.0000461600000000 ] - [ 0.0021939300000000, 0.0000000000000000, 0.0016987800000000 ] - [ 0.0002362200000000, 0.0000214800000000, -0.0003184500000000 ] - [ 0.0002362200000000, -0.0000214800000000, -0.0003184500000000 ] - [ 0.0093146700000000, -0.0032737500000000, -0.0033828800000000 ] - [ 0.0093146700000000, 0.0032737500000000, -0.0033828800000000 ] - [ 0.0005290000000000, 0.0000000000000000, 0.0004756400000000 ] - [ 0.0004185900000000, -0.0008143100000000, -0.0000477900000000 ] - [ 0.0004185900000000, 0.0008143100000000, -0.0000477900000000 ] - [ 0.0003060000000000, 0.0000000000000000, -0.0001024000000000 ] - [ 0.0019935900000000, 0.0000000000000000, -0.0017863000000000 ] - [ 0.0003125200000000, 0.0002571700000000, 0.0000480800000000 ] - [ 0.0003125200000000, -0.0002571700000000, 0.0000480800000000 ] - [ 0.0001188600000000, 0.0000000000000000, 0.0002955400000000 ] - [ 0.0003363400000000, 0.0003242400000000, 0.0001104600000000 ] - [ 0.0003363400000000, -0.0003242400000000, 0.0001104600000000 ] - [ -0.0007739200000000, -0.0033855900000000, 0.0009446700000000 ] - [ -0.0007739200000000, 0.0033855900000000, 0.0009446700000000 ] - [ 0.0003295500000000, 0.0000000000000000, -0.0002739300000000 ] - [ -0.0210772800000000, 0.0000000000000000, 0.0024650900000000 ] - [ 0.0001276100000000, 0.0010818300000000, 0.0000789000000000 ] - [ 0.0001276100000000, -0.0010818300000000, 0.0000789000000000 ] - [ -0.0021303200000000, -0.0033301200000000, -0.0007015700000000 ] - [ -0.0021303200000000, 0.0033301200000000, -0.0007015700000000 ] - [ -0.0005014900000000, 0.0000000000000000, 0.0000395100000000 ] - [ -0.0005365700000000, -0.0000679600000000, 0.0001419300000000 ] - [ -0.0005365700000000, 0.0000679600000000, 0.0001419300000000 ] - [ -0.0000745700000000, 0.0000000000000000, 0.0001288200000000 ] - [ -0.0014978800000000, 0.0000000000000000, 0.0005338600000000 ] - [ -0.0008570000000000, 0.0004394100000000, 0.0006064300000000 ] - [ -0.0008570000000000, -0.0004394100000000, 0.0006064300000000 ] - [ -0.0007284700000000, 0.0000000000000000, 0.0000635500000000 ] - [ -0.0003423700000000, 0.0002196200000000, 0.0000230100000000 ] - [ -0.0003423700000000, -0.0002196200000000, 0.0000230100000000 ] - [ -0.0030002300000000, -0.0000279900000000, -0.0000023800000000 ] - [ -0.0030002300000000, 0.0000279900000000, -0.0000023800000000 ] - [ -0.0015510400000000, 0.0000000000000000, -0.0000675000000000 ] - [ -0.0007553100000000, -0.0000635200000000, 0.0002497000000000 ] - [ -0.0007553100000000, 0.0000635200000000, 0.0002497000000000 ] - [ -0.0000111000000000, 0.0000000000000000, -0.0000006800000000 ] - [ -0.0033385300000000, 0.0000000000000000, -0.0003399700000000 ] - [ -0.0014717800000000, 0.0003628000000000, -0.0007810100000000 ] - [ -0.0014717800000000, -0.0003628000000000, -0.0007810100000000 ] - [ -0.0004262500000000, 0.0000000000000000, -0.0012050900000000 ] - [ 0.0001989500000000, 0.0000066400000000, -0.0002886200000000 ] - [ 0.0001989500000000, -0.0000066400000000, -0.0002886200000000 ] - [ 0.0003755000000000, 0.0000627500000000, 0.0003216500000000 ] - [ 0.0003755000000000, -0.0000627500000000, 0.0003216500000000 ] - [ 0.0000770900000000, 0.0000000000000000, 0.0003287000000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0049719900000000, 0.0024181600000000, 0.0074612800000000 ] - [ -0.0048849200000000, 0.0024243600000000, -0.0081202700000000 ] - [ 0.0000506200000000, -0.0038191400000000, -0.0003179900000000 ] - [ 0.0051919300000000, 0.0024727400000000, -0.0076782400000000 ] - [ -0.0053615000000000, 0.0024836600000000, 0.0080986600000000 ] - [ -0.0000754000000000, -0.0040755700000000, 0.0002004900000000 ] - [ 0.0001404700000000, 0.0225093700000000, 0.0001783200000000 ] - [ 0.0062117000000000, -0.0079979400000000, -0.0013158900000000 ] - [ -0.0060410500000000, -0.0079893700000000, 0.0017218100000000 ] - [ -0.0000050600000000, 0.0233766300000000, -0.0003275600000000 ] - [ 0.0058650100000000, -0.0085659800000000, 0.0006295700000000 ] - [ -0.0059436500000000, -0.0085547800000000, -0.0012742300000000 ] - [ -0.0004241000000000, 0.0007297800000000, 0.0008108000000000 ] - [ 0.0005253200000000, 0.0007344500000000, -0.0001651200000000 ] - [ 0.0000532100000000, -0.0014776800000000, 0.0003189000000000 ] - [ -0.0007369000000000, 0.0014302100000000, 0.0001008400000000 ] - [ 0.0005725800000000, 0.0014668900000000, -0.0004984100000000 ] - [ -0.0000718400000000, -0.0028361400000000, -0.0001994500000000 ] - [ 0.0000692000000000, 0.0024014600000000, -0.0002017000000000 ] - [ -0.0008022100000000, -0.0012129600000000, 0.0002028900000000 ] - [ 0.0009400900000000, -0.0012125400000000, -0.0006050800000000 ] - [ -0.0000431800000000, 0.0100050300000000, 0.0003118200000000 ] - [ -0.0036035500000000, -0.0053246700000000, 0.0015110400000000 ] - [ 0.0034924900000000, -0.0053266000000000, -0.0008765400000000 ] - [ -0.0068080300000000, 0.0314013700000000, -0.0007521600000000 ] - [ 0.0080968200000000, 0.0359437200000000, 0.0005356400000000 ] - [ -0.0000929900000000, -0.0103166800000000, -0.0000877700000000 ] - [ 0.0000952800000000, 0.0030720000000000, -0.0000866400000000 ] - [ 0.0010619200000000, -0.0014581400000000, 0.0001122700000000 ] - [ -0.0008716100000000, -0.0014591600000000, -0.0002847100000000 ] - [ -0.0010791300000000, 0.0008535600000000, -0.0007842200000000 ] - [ 0.0008826700000000, 0.0008588200000000, 0.0009520700000000 ] - [ -0.0000900800000000, -0.0017224800000000, 0.0000868700000000 ] - [ 0.0000901400000000, 0.0018918700000000, 0.0000945800000000 ] - [ -0.0012680700000000, -0.0009513700000000, -0.0003420600000000 ] - [ 0.0014422300000000, -0.0009569500000000, 0.0005212900000000 ] - [ -0.0000952900000000, -0.0038722400000000, -0.0001379900000000 ] - [ 0.0005874500000000, 0.0019096500000000, -0.0013691400000000 ] - [ -0.0007763000000000, 0.0019082600000000, 0.0010857800000000 ] - [ -0.0130802600000000, 0.0056309400000000, 0.0039301600000000 ] - [ 0.0126349700000000, 0.0056277100000000, -0.0039566500000000 ] - [ -0.0002707000000000, 0.0031257100000000, -0.0000024600000000 ] - [ 0.0001001500000000, 0.0232303500000000, -0.0336760200000000 ] - [ 0.0000688200000000, 0.0234648600000000, 0.0344151400000000 ] - [ 0.0000622800000000, 0.0039878600000000, 0.0000677500000000 ] - [ -0.0017827800000000, -0.2087212600000000, 0.0000738000000000 ] - [ -0.0015328000000000, 0.0086525600000000, 0.0000061200000000 ] - [ 0.0013491100000000, 0.0086789700000000, -0.0001896300000000 ] - [ -0.0000135800000000, -0.0037035300000000, 0.0000418400000000 ] - [ -0.0000552800000000, 0.0025108900000000, 0.0032461000000000 ] - [ 0.0000442200000000, 0.0025053700000000, -0.0031402400000000 ] - [ 0.0067016900000000, 0.0262304400000000, 0.0348198400000000 ] - [ -0.0067922600000000, 0.0265180800000000, -0.0353871900000000 ] - [ 0.0000040700000000, 0.0043271200000000, 0.0000491500000000 ] - [ 0.0008991500000000, -0.0018011000000000, 0.0000494300000000 ] - [ -0.0007219700000000, -0.0018048900000000, -0.0002333100000000 ] - [ 0.0000897700000000, 0.0041754600000000, -0.0000918100000000 ] - [ -0.0000698500000000, -0.0035182000000000, 0.0000756600000000 ] - [ 0.0000795200000000, 0.0023750300000000, -0.0031927000000000 ] - [ -0.0002073600000000, 0.0023681400000000, 0.0033192100000000 ] - [ 0.0002694200000000, -0.0010704300000000, -0.0000055000000000 ] - [ -0.0004134200000000, 0.0005271700000000, -0.0001714100000000 ] - [ 0.0009539800000000, 0.0005301300000000, 0.0001635700000000 ] - [ 0.0018552900000000, -0.0019596800000000, -0.0008600400000000 ] - [ -0.0016602400000000, -0.0019934600000000, 0.0005666300000000 ] - [ 0.0000954700000000, 0.0034201900000000, -0.0001427700000000 ] - [ -0.0000266900000000, -0.0065872600000000, 0.0001352300000000 ] - [ -0.0021542300000000, 0.0010515500000000, 0.0007304200000000 ] - [ 0.0019527800000000, 0.0010600000000000, -0.0004413900000000 ] - [ 0.0012549800000000, -0.0017896700000000, 0.0005701600000000 ] - [ -0.0017974800000000, -0.0018237700000000, -0.0005610800000000 ] - [ -0.0002742800000000, 0.0030974700000000, 0.0000020200000000 ] - [ 0.0002675400000000, -0.0004350800000000, -0.0000828000000000 ] - [ -0.0001363100000000, -0.0004368900000000, -0.0000502400000000 ] - [ 0.0000633200000000, 0.0008799000000000, -0.0000672900000000 ] - [ -0.0000877700000000, -0.0017141700000000, 0.0000933100000000 ] - [ 0.0003505800000000, 0.0008400100000000, -0.0002145300000000 ] - [ -0.0005293400000000, 0.0008459100000000, 0.0004000200000000 ] - [ -0.0000037800000000, -0.0008233900000000, -0.0000525400000000 ] - [ 0.0004036400000000, 0.0004094600000000, -0.0002048700000000 ] - [ -0.0004073100000000, 0.0004125100000000, 0.0001087300000000 ] - [ -0.0009330200000000, -0.0010088700000000, 0.0007219800000000 ] - [ 0.0009504400000000, -0.0010117300000000, -0.0008182600000000 ] - [ 0.0000032400000000, 0.0023521000000000, -0.0000490800000000 ] - [ 0.0001528700000000, -0.0006602400000000, -0.0000969500000000 ] - [ 0.0000329900000000, -0.0006719400000000, 0.0002762000000000 ] - [ 0.0000922300000000, 0.0013627100000000, 0.0000908000000000 ] - [ -0.0000571800000000, -0.0014362600000000, -0.0000677400000000 ] - [ 0.0008232600000000, 0.0006913800000000, 0.0006279900000000 ] - [ -0.0009434200000000, 0.0006972200000000, -0.0007692100000000 ] - [ 0.0002792500000000, -0.0029390200000000, -0.0000023700000000 ] - [ 0.0013193000000000, 0.0014861800000000, 0.0005741300000000 ] - [ -0.0007746900000000, 0.0014848900000000, -0.0005696800000000 ] - [ -0.0021300500000000, -0.0005680900000000, -0.0003797500000000 ] - [ 0.0023370600000000, -0.0005687300000000, 0.0006691400000000 ] - [ 0.0000984400000000, 0.0013278400000000, 0.0001432300000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0028176100000000, 0.0012764000000000, -0.0054195300000000 ] - [ -0.0028176100000000, -0.0012764000000000, -0.0054195300000000 ] - [ -0.0003503600000000, 0.0000000000000000, -0.0010823100000000 ] - [ 0.0027310300000000, -0.0014514100000000, -0.0049275500000000 ] - [ 0.0027310300000000, 0.0014514100000000, -0.0049275500000000 ] - [ 0.0001840900000000, 0.0000000000000000, -0.0005550300000000 ] - [ -0.0017013100000000, 0.0000000000000000, 0.0193440900000000 ] - [ 0.0019237600000000, -0.0042521200000000, 0.0013722100000000 ] - [ 0.0019237600000000, 0.0042521200000000, 0.0013722100000000 ] - [ -0.0021271500000000, 0.0000000000000000, 0.0121381600000000 ] - [ -0.0019130200000000, 0.0041613600000000, 0.0009130200000000 ] - [ -0.0019130200000000, -0.0041613600000000, 0.0009130200000000 ] - [ 0.0013030900000000, 0.0003193100000000, -0.0019906300000000 ] - [ 0.0013030900000000, -0.0003193100000000, -0.0019906300000000 ] - [ 0.0004766500000000, 0.0000000000000000, -0.0006881900000000 ] - [ 0.0011765100000000, 0.0003348500000000, 0.0023312300000000 ] - [ 0.0011765100000000, -0.0003348500000000, 0.0023312300000000 ] - [ 0.0002922700000000, 0.0000000000000000, 0.0009893900000000 ] - [ 0.0004582900000000, 0.0000000000000000, -0.0022294900000000 ] - [ 0.0001151500000000, 0.0000641700000000, -0.0013059800000000 ] - [ 0.0001151500000000, -0.0000641700000000, -0.0013059800000000 ] - [ 0.0029359700000000, 0.0000000000000000, 0.0018946400000000 ] - [ 0.0004475500000000, 0.0006424200000000, 0.0009176500000000 ] - [ 0.0004475500000000, -0.0006424200000000, 0.0009176500000000 ] - [ -0.0009698500000000, 0.0000722700000000, 0.0190513800000000 ] - [ -0.0009698500000000, -0.0000722700000000, 0.0190513800000000 ] - [ -0.0002123400000000, 0.0000000000000000, 0.0015757600000000 ] - [ 0.0000702900000000, 0.0000000000000000, -0.0059108000000000 ] - [ 0.0000794300000000, -0.0000792700000000, -0.0026116600000000 ] - [ 0.0000794300000000, 0.0000792700000000, -0.0026116600000000 ] - [ -0.0025759600000000, -0.0003196700000000, -0.0005540600000000 ] - [ -0.0025759600000000, 0.0003196700000000, -0.0005540600000000 ] - [ -0.0008079000000000, 0.0000000000000000, -0.0002090700000000 ] - [ -0.0013648900000000, 0.0000000000000000, 0.0005199900000000 ] - [ -0.0003203000000000, -0.0003276400000000, 0.0004312100000000 ] - [ -0.0003203000000000, 0.0003276400000000, 0.0004312100000000 ] - [ -0.0019032700000000, 0.0000000000000000, 0.0014979200000000 ] - [ -0.0006973300000000, -0.0005088800000000, 0.0001663800000000 ] - [ -0.0006973300000000, 0.0005088800000000, 0.0001663800000000 ] - [ -0.0023081800000000, 0.0022083200000000, -0.0032179300000000 ] - [ -0.0023081800000000, -0.0022083200000000, -0.0032179300000000 ] - [ -0.0001104200000000, 0.0000000000000000, -0.0004871800000000 ] - [ -0.0002914900000000, -0.0237529000000000, 0.0122345900000000 ] - [ -0.0002914900000000, 0.0237529000000000, 0.0122345900000000 ] - [ 0.0006080700000000, 0.0000000000000000, -0.0009518200000000 ] - [ 0.0010030900000000, 0.0000000000000000, -0.1006354500000000 ] - [ -0.0001289000000000, -0.0001063000000000, -0.0032384600000000 ] - [ -0.0001289000000000, 0.0001063000000000, -0.0032384600000000 ] - [ 0.0013713700000000, 0.0000000000000000, 0.0048030000000000 ] - [ -0.0001743700000000, 0.0009334100000000, 0.0020076500000000 ] - [ -0.0001743700000000, -0.0009334100000000, 0.0020076500000000 ] - [ 0.0046274800000000, 0.0247894800000000, 0.0118633400000000 ] - [ 0.0046274800000000, -0.0247894800000000, 0.0118633400000000 ] - [ -0.0006769100000000, 0.0000000000000000, -0.0006751600000000 ] - [ 0.0001375100000000, -0.0001469600000000, 0.0018814700000000 ] - [ 0.0001375100000000, 0.0001469600000000, 0.0018814700000000 ] - [ 0.0000819100000000, 0.0000000000000000, 0.0010765600000000 ] - [ -0.0008503000000000, 0.0000000000000000, 0.0045774600000000 ] - [ 0.0000230000000000, -0.0007927900000000, 0.0022102400000000 ] - [ 0.0000230000000000, 0.0007927900000000, 0.0022102400000000 ] - [ 0.0002752200000000, 0.0000000000000000, 0.0017115200000000 ] - [ 0.0003768900000000, 0.0001797400000000, 0.0008494800000000 ] - [ 0.0003768900000000, -0.0001797400000000, 0.0008494800000000 ] - [ -0.0034383600000000, -0.0039928400000000, 0.0003563000000000 ] - [ -0.0034383600000000, 0.0039928400000000, 0.0003563000000000 ] - [ -0.0009987700000000, 0.0000000000000000, 0.0001121100000000 ] - [ -0.0016803600000000, 0.0000000000000000, -0.0080441400000000 ] - [ 0.0000106800000000, 0.0001613300000000, -0.0020476100000000 ] - [ 0.0000106800000000, -0.0001613300000000, -0.0020476100000000 ] - [ 0.0024195500000000, 0.0031238900000000, 0.0005876500000000 ] - [ 0.0024195500000000, -0.0031238900000000, 0.0005876500000000 ] - [ 0.0007474400000000, 0.0000000000000000, 0.0004913900000000 ] - [ 0.0002001800000000, 0.0000754200000000, 0.0011048400000000 ] - [ 0.0002001800000000, -0.0000754200000000, 0.0011048400000000 ] - [ 0.0000680900000000, 0.0000000000000000, 0.0006689800000000 ] - [ 0.0003511400000000, 0.0000000000000000, 0.0003493000000000 ] - [ 0.0004224200000000, -0.0003084400000000, 0.0003187800000000 ] - [ 0.0004224200000000, 0.0003084400000000, 0.0003187800000000 ] - [ -0.0001131900000000, 0.0000000000000000, 0.0007968800000000 ] - [ -0.0001814700000000, 0.0001536300000000, 0.0005121200000000 ] - [ -0.0001814700000000, -0.0001536300000000, 0.0005121200000000 ] - [ -0.0000014200000000, 0.0001194700000000, -0.0008994300000000 ] - [ -0.0000014200000000, -0.0001194700000000, -0.0008994300000000 ] - [ -0.0001126700000000, 0.0000000000000000, -0.0006353800000000 ] - [ -0.0000649300000000, -0.0001869700000000, -0.0000429500000000 ] - [ -0.0000649300000000, 0.0001869700000000, -0.0000429500000000 ] - [ 0.0001850700000000, 0.0000000000000000, -0.0000445700000000 ] - [ -0.0002420100000000, 0.0000000000000000, -0.0010147600000000 ] - [ -0.0002972000000000, 0.0000715700000000, -0.0008080500000000 ] - [ -0.0002972000000000, -0.0000715700000000, -0.0008080500000000 ] - [ 0.0018333700000000, 0.0000000000000000, 0.0007310600000000 ] - [ 0.0009828300000000, 0.0005547900000000, 0.0000951900000000 ] - [ 0.0009828300000000, -0.0005547900000000, 0.0000951900000000 ] - [ 0.0002494900000000, 0.0000633600000000, 0.0023248600000000 ] - [ 0.0002494900000000, -0.0000633600000000, 0.0023248600000000 ] - [ 0.0002171900000000, 0.0000000000000000, 0.0009536300000000 ]- atom: 46 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0029134800000000, -0.0012683600000000, 0.0047935200000000 ] - [ 0.0029134800000000, 0.0012683600000000, 0.0047935200000000 ] - [ 0.0004478100000000, 0.0000000000000000, 0.0004480700000000 ] - [ -0.0028838700000000, 0.0014603200000000, 0.0053141000000000 ] - [ -0.0028838700000000, -0.0014603200000000, 0.0053141000000000 ] - [ -0.0003353800000000, 0.0000000000000000, 0.0009531800000000 ] - [ 0.0009663400000000, 0.0000000000000000, -0.0178268500000000 ] - [ -0.0017904500000000, 0.0042461400000000, -0.0009683900000000 ] - [ -0.0017904500000000, -0.0042461400000000, -0.0009683900000000 ] - [ 0.0013264300000000, 0.0000000000000000, -0.0134399500000000 ] - [ 0.0018033200000000, -0.0041614800000000, -0.0015481000000000 ] - [ 0.0018033200000000, 0.0041614800000000, -0.0015481000000000 ] - [ -0.0011914300000000, -0.0003123100000000, 0.0026193800000000 ] - [ -0.0011914300000000, 0.0003123100000000, 0.0026193800000000 ] - [ -0.0003746400000000, 0.0000000000000000, 0.0013242100000000 ] - [ -0.0013052900000000, -0.0003340100000000, -0.0027214600000000 ] - [ -0.0013052900000000, 0.0003340100000000, -0.0027214600000000 ] - [ -0.0004323600000000, 0.0000000000000000, -0.0013854000000000 ] - [ -0.0003082900000000, 0.0000000000000000, 0.0018257300000000 ] - [ 0.0000338700000000, -0.0000657500000000, 0.0009009800000000 ] - [ 0.0000338700000000, 0.0000657500000000, 0.0009009800000000 ] - [ -0.0029895700000000, 0.0000000000000000, -0.0012885300000000 ] - [ -0.0005280700000000, -0.0006196900000000, -0.0002890600000000 ] - [ -0.0005280700000000, 0.0006196900000000, -0.0002890600000000 ] - [ 0.0005929300000000, -0.0000763200000000, -0.0192009600000000 ] - [ 0.0005929300000000, 0.0000763200000000, -0.0192009600000000 ] - [ 0.0000303200000000, 0.0000000000000000, -0.0017397300000000 ] - [ 0.0001079900000000, 0.0000000000000000, 0.0057363500000000 ] - [ 0.0000991500000000, 0.0000737600000000, 0.0024426900000000 ] - [ 0.0000991500000000, -0.0000737600000000, 0.0024426900000000 ] - [ 0.0024106400000000, 0.0003245000000000, 0.0007151000000000 ] - [ 0.0024106400000000, -0.0003245000000000, 0.0007151000000000 ] - [ 0.0006341800000000, 0.0000000000000000, 0.0003703100000000 ] - [ 0.0015468700000000, 0.0000000000000000, -0.0003410000000000 ] - [ 0.0005023300000000, 0.0003271400000000, -0.0002576100000000 ] - [ 0.0005023300000000, -0.0003271400000000, -0.0002576100000000 ] - [ 0.0017199800000000, 0.0000000000000000, -0.0017755900000000 ] - [ 0.0005046300000000, 0.0005071500000000, -0.0004388200000000 ] - [ 0.0005046300000000, -0.0005071500000000, -0.0004388200000000 ] - [ 0.0017223900000000, -0.0021421700000000, 0.0032567800000000 ] - [ 0.0017223900000000, 0.0021421700000000, 0.0032567800000000 ] - [ -0.0004150000000000, 0.0000000000000000, 0.0004930700000000 ] - [ 0.0004347800000000, 0.0235033800000000, -0.0119657900000000 ] - [ 0.0004347800000000, -0.0235033800000000, -0.0119657900000000 ] - [ -0.0004729900000000, 0.0000000000000000, 0.0010901000000000 ] - [ 0.0009168700000000, 0.0000000000000000, 0.0998973900000000 ] - [ -0.0000342900000000, 0.0000839000000000, 0.0030529200000000 ] - [ -0.0000342900000000, -0.0000839000000000, 0.0030529200000000 ] - [ -0.0013657300000000, 0.0000000000000000, -0.0046772300000000 ] - [ 0.0001685500000000, -0.0009326500000000, -0.0019019500000000 ] - [ 0.0001685500000000, 0.0009326500000000, -0.0019019500000000 ] - [ -0.0046851400000000, -0.0250392100000000, -0.0118825600000000 ] - [ -0.0046851400000000, 0.0250392100000000, -0.0118825600000000 ] - [ 0.0006864500000000, 0.0000000000000000, 0.0007814600000000 ] - [ 0.0000426500000000, 0.0001393100000000, -0.0020618900000000 ] - [ 0.0000426500000000, -0.0001393100000000, -0.0020618900000000 ] - [ 0.0000980200000000, 0.0000000000000000, -0.0012577100000000 ] - [ 0.0007246900000000, 0.0000000000000000, -0.0044447500000000 ] - [ -0.0001538900000000, 0.0007936600000000, -0.0020664800000000 ] - [ -0.0001538900000000, -0.0007936600000000, -0.0020664800000000 ] - [ 0.0002568700000000, 0.0000000000000000, -0.0016983700000000 ] - [ 0.0001581500000000, -0.0001770600000000, -0.0008401000000000 ] - [ 0.0001581500000000, 0.0001770600000000, -0.0008401000000000 ] - [ 0.0036178400000000, 0.0039515400000000, -0.0006379300000000 ] - [ 0.0036178400000000, -0.0039515400000000, -0.0006379300000000 ] - [ 0.0011919500000000, 0.0000000000000000, -0.0003938400000000 ] - [ 0.0015122600000000, 0.0000000000000000, 0.0083105800000000 ] - [ -0.0002068900000000, -0.0001589000000000, 0.0023278800000000 ] - [ -0.0002068900000000, 0.0001589000000000, 0.0023278800000000 ] - [ -0.0029615600000000, -0.0031480200000000, -0.0005955400000000 ] - [ -0.0029615600000000, 0.0031480200000000, -0.0005955400000000 ] - [ -0.0012831500000000, 0.0000000000000000, -0.0004979800000000 ] - [ -0.0000697100000000, -0.0000765600000000, -0.0012374000000000 ] - [ -0.0000697100000000, 0.0000765600000000, -0.0012374000000000 ] - [ 0.0000642600000000, 0.0000000000000000, -0.0008024800000000 ] - [ -0.0005351200000000, 0.0000000000000000, -0.0001610600000000 ] - [ -0.0006044500000000, 0.0003119900000000, -0.0001310300000000 ] - [ -0.0006044500000000, -0.0003119900000000, -0.0001310300000000 ] - [ 0.0001004300000000, 0.0000000000000000, -0.0009060000000000 ] - [ 0.0001700200000000, -0.0001520900000000, -0.0006201700000000 ] - [ 0.0001700200000000, 0.0001520900000000, -0.0006201700000000 ] - [ -0.0000061700000000, -0.0001187700000000, 0.0007943100000000 ] - [ -0.0000061700000000, 0.0001187700000000, 0.0007943100000000 ] - [ 0.0001101600000000, 0.0000000000000000, 0.0005275200000000 ] - [ 0.0002377000000000, 0.0001890900000000, 0.0002235500000000 ] - [ 0.0002377000000000, -0.0001890900000000, 0.0002235500000000 ] - [ -0.0000077000000000, 0.0000000000000000, 0.0002262700000000 ] - [ 0.0000996500000000, 0.0000000000000000, 0.0008716700000000 ] - [ 0.0001575800000000, -0.0000721800000000, 0.0006666800000000 ] - [ 0.0001575800000000, 0.0000721800000000, 0.0006666800000000 ] - [ -0.0012976400000000, 0.0000000000000000, -0.0007428500000000 ] - [ -0.0004451700000000, -0.0005548500000000, -0.0001059700000000 ] - [ -0.0004451700000000, 0.0005548500000000, -0.0001059700000000 ] - [ -0.0000538600000000, -0.0000644500000000, -0.0020404500000000 ] - [ -0.0000538600000000, 0.0000644500000000, -0.0020404500000000 ] - [ -0.0000234700000000, 0.0000000000000000, -0.0006691300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0191216100000000, -0.0082445500000000, 0.0007445200000000 ] - [ 0.0191216100000000, 0.0082445500000000, 0.0007445200000000 ] - [ 0.0020268400000000, 0.0000000000000000, -0.0010427500000000 ] - [ 0.0028587200000000, 0.0005147500000000, -0.0008682300000000 ] - [ 0.0028587200000000, -0.0005147500000000, -0.0008682300000000 ] - [ 0.0008940600000000, 0.0000000000000000, -0.0002379500000000 ] - [ 0.0134600200000000, 0.0000000000000000, 0.0073254900000000 ] - [ 0.0022996800000000, 0.0018830000000000, -0.0000234200000000 ] - [ 0.0022996800000000, -0.0018830000000000, -0.0000234200000000 ] - [ 0.0011082300000000, 0.0000000000000000, -0.0011186700000000 ] - [ 0.0002492400000000, 0.0004594200000000, -0.0001625000000000 ] - [ 0.0002492400000000, -0.0004594200000000, -0.0001625000000000 ] - [ -0.0065137200000000, -0.0058411800000000, -0.0007924300000000 ] - [ -0.0065137200000000, 0.0058411800000000, -0.0007924300000000 ] - [ -0.0009938900000000, 0.0000000000000000, 0.0000825900000000 ] - [ -0.0033929900000000, -0.0010284500000000, -0.0007440200000000 ] - [ -0.0033929900000000, 0.0010284500000000, -0.0007440200000000 ] - [ -0.0011404600000000, 0.0000000000000000, 0.0002250900000000 ] - [ -0.0044155900000000, 0.0000000000000000, -0.0025311800000000 ] - [ -0.0017378900000000, -0.0007816800000000, -0.0012544700000000 ] - [ -0.0017378900000000, 0.0007816800000000, -0.0012544700000000 ] - [ -0.0004588200000000, 0.0000000000000000, 0.0009988300000000 ] - [ -0.0003405700000000, 0.0002052700000000, 0.0005886900000000 ] - [ -0.0003405700000000, -0.0002052700000000, 0.0005886900000000 ] - [ 0.0006076500000000, -0.0010210200000000, 0.0008249400000000 ] - [ 0.0006076500000000, 0.0010210200000000, 0.0008249400000000 ] - [ 0.0004124100000000, 0.0000000000000000, 0.0003260200000000 ] - [ 0.0470843900000000, 0.0000000000000000, -0.0336217400000000 ] - [ 0.0002378600000000, 0.0024944100000000, -0.0013326000000000 ] - [ 0.0002378600000000, -0.0024944100000000, -0.0013326000000000 ] - [ -0.0010613300000000, -0.0006436800000000, 0.0004081100000000 ] - [ -0.0010613300000000, 0.0006436800000000, 0.0004081100000000 ] - [ -0.0005015000000000, 0.0000000000000000, -0.0001950100000000 ] - [ -0.0092254200000000, 0.0000000000000000, 0.0004133000000000 ] - [ -0.0034622200000000, 0.0004140400000000, 0.0005199200000000 ] - [ -0.0034622200000000, -0.0004140400000000, 0.0005199200000000 ] - [ -0.0004205700000000, 0.0000000000000000, 0.0007346700000000 ] - [ -0.0003554900000000, 0.0001177600000000, 0.0003385000000000 ] - [ -0.0003554900000000, -0.0001177600000000, 0.0003385000000000 ] - [ -0.0006838200000000, 0.0001078000000000, -0.0002694300000000 ] - [ -0.0006838200000000, -0.0001078000000000, -0.0002694300000000 ] - [ -0.0003792200000000, 0.0000000000000000, -0.0002080100000000 ] - [ -0.0051290900000000, 0.0002730500000000, -0.0024911700000000 ] - [ -0.0051290900000000, -0.0002730500000000, -0.0024911700000000 ] - [ -0.0007867000000000, 0.0000000000000000, -0.0004133700000000 ] - [ -0.0022676300000000, 0.0000000000000000, 0.0012684800000000 ] - [ -0.0003286100000000, 0.0000469100000000, -0.0002617900000000 ] - [ -0.0003286100000000, -0.0000469100000000, -0.0002617900000000 ] - [ -0.1136622500000000, 0.0000000000000000, 0.0500569200000000 ] - [ -0.0029289000000000, 0.0010948800000000, 0.0009534900000000 ] - [ -0.0029289000000000, -0.0010948800000000, 0.0009534900000000 ] - [ -0.0004357800000000, 0.0004264800000000, 0.0001463500000000 ] - [ -0.0004357800000000, -0.0004264800000000, 0.0001463500000000 ] - [ -0.0003477100000000, 0.0000000000000000, -0.0000906100000000 ] - [ -0.0091455900000000, 0.0068512900000000, -0.0048020500000000 ] - [ -0.0091455900000000, -0.0068512900000000, -0.0048020500000000 ] - [ -0.0004351000000000, 0.0000000000000000, 0.0005946300000000 ] - [ -0.0027804900000000, 0.0000000000000000, -0.0005466300000000 ] - [ -0.0001587100000000, -0.0007984300000000, -0.0005402100000000 ] - [ -0.0001587100000000, 0.0007984300000000, -0.0005402100000000 ] - [ 0.0192606500000000, 0.0000000000000000, -0.0104495200000000 ] - [ -0.0001724600000000, -0.0010147600000000, -0.0001154200000000 ] - [ -0.0001724600000000, 0.0010147600000000, -0.0001154200000000 ] - [ 0.0033260800000000, 0.0044409300000000, 0.0020262300000000 ] - [ 0.0033260800000000, -0.0044409300000000, 0.0020262300000000 ] - [ 0.0002243700000000, 0.0000000000000000, -0.0002105200000000 ] - [ 0.0046921600000000, 0.0000000000000000, 0.0047141600000000 ] - [ 0.0000186900000000, -0.0006680400000000, 0.0004058100000000 ] - [ 0.0000186900000000, 0.0006680400000000, 0.0004058100000000 ] - [ 0.0000126200000000, 0.0005396200000000, -0.0000969900000000 ] - [ 0.0000126200000000, -0.0005396200000000, -0.0000969900000000 ] - [ -0.0000395500000000, 0.0000000000000000, 0.0001042200000000 ] - [ 0.0020025200000000, 0.0005344700000000, -0.0005514100000000 ] - [ 0.0020025200000000, -0.0005344700000000, -0.0005514100000000 ] - [ 0.0006869300000000, 0.0000000000000000, 0.0001607900000000 ] - [ 0.0006364100000000, 0.0000000000000000, 0.0002006200000000 ] - [ 0.0002492600000000, -0.0004037500000000, 0.0002668500000000 ] - [ 0.0002492600000000, 0.0004037500000000, 0.0002668500000000 ] - [ 0.0049522800000000, 0.0000000000000000, 0.0020024700000000 ] - [ 0.0017120300000000, -0.0007479300000000, 0.0003901800000000 ] - [ 0.0017120300000000, 0.0007479300000000, 0.0003901800000000 ] - [ 0.0006340300000000, 0.0001559900000000, 0.0000992300000000 ] - [ 0.0006340300000000, -0.0001559900000000, 0.0000992300000000 ] - [ 0.0001840500000000, 0.0000000000000000, -0.0002111700000000 ] - [ 0.0030996800000000, -0.0009526500000000, 0.0000912500000000 ] - [ 0.0030996800000000, 0.0009526500000000, 0.0000912500000000 ] - [ 0.0016501800000000, 0.0000000000000000, -0.0000195600000000 ] - [ 0.0025184900000000, 0.0000000000000000, -0.0019076200000000 ] - [ 0.0008681400000000, -0.0002892900000000, -0.0008372900000000 ] - [ 0.0008681400000000, 0.0002892900000000, -0.0008372900000000 ] - [ 0.0208921400000000, 0.0000000000000000, -0.0076222000000000 ] - [ 0.0049267100000000, 0.0048824500000000, -0.0024041800000000 ] - [ 0.0049267100000000, -0.0048824500000000, -0.0024041800000000 ] - [ 0.0021583900000000, -0.0019264300000000, 0.0048876900000000 ] - [ 0.0021583900000000, 0.0019264300000000, 0.0048876900000000 ] - [ 0.0000997700000000, 0.0000000000000000, 0.0009299300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0185788900000000, 0.0074686200000000, -0.0014444900000000 ] - [ -0.0185788900000000, -0.0074686200000000, -0.0014444900000000 ] - [ -0.0019061600000000, 0.0000000000000000, 0.0004043800000000 ] - [ -0.0029380000000000, -0.0005102600000000, 0.0012914800000000 ] - [ -0.0029380000000000, 0.0005102600000000, 0.0012914800000000 ] - [ -0.0009984300000000, 0.0000000000000000, 0.0006418400000000 ] - [ -0.0135841300000000, 0.0000000000000000, -0.0075000600000000 ] - [ -0.0021939800000000, -0.0018890500000000, 0.0004253500000000 ] - [ -0.0021939800000000, 0.0018890500000000, 0.0004253500000000 ] - [ -0.0012239600000000, 0.0000000000000000, 0.0005044400000000 ] - [ -0.0003658800000000, -0.0004618900000000, -0.0004549800000000 ] - [ -0.0003658800000000, 0.0004618900000000, -0.0004549800000000 ] - [ 0.0066193900000000, 0.0058806300000000, 0.0014175900000000 ] - [ 0.0066193900000000, -0.0058806300000000, 0.0014175900000000 ] - [ 0.0010824900000000, 0.0000000000000000, 0.0005443800000000 ] - [ 0.0032613400000000, 0.0010341700000000, 0.0003572000000000 ] - [ 0.0032613400000000, -0.0010341700000000, 0.0003572000000000 ] - [ 0.0010088300000000, 0.0000000000000000, -0.0006262300000000 ] - [ 0.0045442600000000, 0.0000000000000000, 0.0021016000000000 ] - [ 0.0018678400000000, 0.0007731100000000, 0.0008415600000000 ] - [ 0.0018678400000000, -0.0007731100000000, 0.0008415600000000 ] - [ 0.0003669200000000, 0.0000000000000000, -0.0003521700000000 ] - [ 0.0002460300000000, -0.0002078100000000, 0.0000503500000000 ] - [ 0.0002460300000000, 0.0002078100000000, 0.0000503500000000 ] - [ -0.0007808500000000, 0.0010349800000000, -0.0010074600000000 ] - [ -0.0007808500000000, -0.0010349800000000, -0.0010074600000000 ] - [ -0.0005868400000000, 0.0000000000000000, -0.0004977800000000 ] - [ -0.0472513200000000, 0.0000000000000000, 0.0350317100000000 ] - [ -0.0000868500000000, -0.0024062400000000, 0.0011262700000000 ] - [ -0.0000868500000000, 0.0024062400000000, 0.0011262700000000 ] - [ 0.0008713500000000, 0.0006485200000000, -0.0002384700000000 ] - [ 0.0008713500000000, -0.0006485200000000, -0.0002384700000000 ] - [ 0.0003110000000000, 0.0000000000000000, 0.0003716800000000 ] - [ 0.0093777000000000, 0.0000000000000000, -0.0002390000000000 ] - [ 0.0036472800000000, -0.0004270700000000, -0.0003424000000000 ] - [ 0.0036472800000000, 0.0004270700000000, -0.0003424000000000 ] - [ 0.0002120300000000, 0.0000000000000000, -0.0010207200000000 ] - [ 0.0001501800000000, -0.0001178900000000, -0.0006246200000000 ] - [ 0.0001501800000000, 0.0001178900000000, -0.0006246200000000 ] - [ 0.0001394800000000, -0.0001114700000000, 0.0002695100000000 ] - [ 0.0001394800000000, 0.0001114700000000, 0.0002695100000000 ] - [ -0.0001632300000000, 0.0000000000000000, 0.0002076200000000 ] - [ 0.0052451600000000, -0.0002642800000000, 0.0026853000000000 ] - [ 0.0052451600000000, 0.0002642800000000, 0.0026853000000000 ] - [ 0.0009173200000000, 0.0000000000000000, 0.0005521700000000 ] - [ 0.0021062400000000, 0.0000000000000000, -0.0014656800000000 ] - [ 0.0001478000000000, -0.0000550800000000, 0.0000818800000000 ] - [ 0.0001478000000000, 0.0000550800000000, 0.0000818800000000 ] - [ 0.1132133000000000, 0.0000000000000000, -0.0507161000000000 ] - [ 0.0029039900000000, -0.0011030100000000, -0.0008286800000000 ] - [ 0.0029039900000000, 0.0011030100000000, -0.0008286800000000 ] - [ 0.0004412500000000, -0.0004279600000000, -0.0000570800000000 ] - [ 0.0004412500000000, 0.0004279600000000, -0.0000570800000000 ] - [ 0.0003532800000000, 0.0000000000000000, 0.0001809900000000 ] - [ 0.0093909900000000, -0.0066415400000000, 0.0045117900000000 ] - [ 0.0093909900000000, 0.0066415400000000, 0.0045117900000000 ] - [ 0.0006146700000000, 0.0000000000000000, -0.0007686100000000 ] - [ 0.0026529100000000, 0.0000000000000000, 0.0006576900000000 ] - [ 0.0000272800000000, 0.0007674000000000, 0.0006415400000000 ] - [ 0.0000272800000000, -0.0007674000000000, 0.0006415400000000 ] - [ -0.0190367100000000, 0.0000000000000000, 0.0106620600000000 ] - [ 0.0007334600000000, 0.0010109400000000, 0.0001279600000000 ] - [ 0.0007334600000000, -0.0010109400000000, 0.0001279600000000 ] - [ -0.0031457800000000, -0.0044720800000000, -0.0023315000000000 ] - [ -0.0031457800000000, 0.0044720800000000, -0.0023315000000000 ] - [ -0.0000255500000000, 0.0000000000000000, -0.0000734000000000 ] - [ -0.0048750300000000, 0.0000000000000000, -0.0044236400000000 ] - [ -0.0002048800000000, 0.0006723500000000, -0.0001279200000000 ] - [ -0.0002048800000000, -0.0006723500000000, -0.0001279200000000 ] - [ -0.0005395100000000, -0.0005413200000000, 0.0000978800000000 ] - [ -0.0005395100000000, 0.0005413200000000, 0.0000978800000000 ] - [ -0.0004942800000000, 0.0000000000000000, -0.0001068400000000 ] - [ -0.0018763800000000, -0.0005409800000000, 0.0004195200000000 ] - [ -0.0018763800000000, 0.0005409800000000, 0.0004195200000000 ] - [ -0.0005528100000000, 0.0000000000000000, -0.0002959300000000 ] - [ -0.0008183500000000, 0.0000000000000000, -0.0000161300000000 ] - [ -0.0004295100000000, 0.0004090700000000, -0.0000852900000000 ] - [ -0.0004295100000000, -0.0004090700000000, -0.0000852900000000 ] - [ -0.0049463200000000, 0.0000000000000000, -0.0020872400000000 ] - [ -0.0017166200000000, 0.0007566600000000, -0.0004810800000000 ] - [ -0.0017166200000000, -0.0007566600000000, -0.0004810800000000 ] - [ -0.0006301400000000, -0.0001581700000000, -0.0002006700000000 ] - [ -0.0006301400000000, 0.0001581700000000, -0.0002006700000000 ] - [ -0.0001771900000000, 0.0000000000000000, 0.0001097800000000 ] - [ -0.0029083000000000, 0.0009310500000000, 0.0000863200000000 ] - [ -0.0029083000000000, -0.0009310500000000, 0.0000863200000000 ] - [ -0.0014631700000000, 0.0000000000000000, 0.0001995200000000 ] - [ -0.0026282400000000, 0.0000000000000000, 0.0017416300000000 ] - [ -0.0009978200000000, 0.0002931900000000, 0.0006908100000000 ] - [ -0.0009978200000000, -0.0002931900000000, 0.0006908100000000 ] - [ -0.0200401600000000, 0.0000000000000000, 0.0074804400000000 ] - [ -0.0043723400000000, -0.0048653300000000, 0.0023962700000000 ] - [ -0.0043723400000000, 0.0048653300000000, 0.0023962700000000 ] - [ -0.0019648700000000, 0.0019078200000000, -0.0045752000000000 ] - [ -0.0019648700000000, -0.0019078200000000, -0.0045752000000000 ] - [ 0.0000864800000000, 0.0000000000000000, -0.0006398400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0088459400000000, 0.0240658400000000, -0.0036510300000000 ] - [ 0.0101158600000000, 0.0252741900000000, 0.0029013800000000 ] - [ 0.0000559400000000, -0.0072499200000000, -0.0003233000000000 ] - [ 0.0023439600000000, 0.0021772000000000, 0.0052118800000000 ] - [ -0.0024707400000000, 0.0021986200000000, -0.0048015800000000 ] - [ -0.0000730600000000, -0.0037408400000000, 0.0001988700000000 ] - [ 0.0001031800000000, 0.0109038900000000, 0.0002139200000000 ] - [ 0.0021390700000000, -0.0034556000000000, 0.0021450900000000 ] - [ -0.0019719300000000, -0.0034617900000000, -0.0017323400000000 ] - [ -0.0000494400000000, 0.0016638900000000, -0.0003115600000000 ] - [ 0.0009365400000000, -0.0007790700000000, -0.0012344600000000 ] - [ -0.0010300200000000, -0.0007859400000000, 0.0005985700000000 ] - [ -0.0019213600000000, 0.0014404600000000, 0.0009165400000000 ] - [ 0.0019759000000000, 0.0014960200000000, -0.0002989800000000 ] - [ 0.0000454200000000, -0.0029623700000000, 0.0003166600000000 ] - [ -0.0007184400000000, 0.0007609600000000, -0.0011498600000000 ] - [ 0.0005530500000000, 0.0007722600000000, 0.0007465100000000 ] - [ -0.0000788700000000, -0.0015523100000000, -0.0001989800000000 ] - [ 0.0000663500000000, 0.0041027100000000, -0.0002043800000000 ] - [ -0.0012717800000000, -0.0020276600000000, -0.0010562800000000 ] - [ 0.0014085100000000, -0.0020286800000000, 0.0006424400000000 ] - [ -0.0000507800000000, 0.0014872300000000, 0.0003209500000000 ] - [ -0.0004573300000000, -0.0007465900000000, 0.0003682600000000 ] - [ 0.0003568700000000, -0.0007518400000000, 0.0002746000000000 ] - [ 0.0005211400000000, 0.0017688700000000, -0.0039294200000000 ] - [ -0.0006905100000000, 0.0017755900000000, 0.0037698000000000 ] - [ -0.0000856000000000, -0.0029556300000000, -0.0000800700000000 ] - [ 0.0001667800000000, 0.0238171400000000, -0.0001852600000000 ] - [ 0.0032844900000000, -0.0118263000000000, -0.0001363800000000 ] - [ -0.0031063300000000, -0.0118708800000000, -0.0000480300000000 ] - [ -0.0003856100000000, 0.0005246800000000, 0.0002876800000000 ] - [ 0.0001988800000000, 0.0005314400000000, -0.0001137400000000 ] - [ -0.0000906400000000, -0.0010469800000000, 0.0000846300000000 ] - [ 0.0000774800000000, 0.0019210600000000, 0.0000857000000000 ] - [ -0.0039498200000000, -0.0006376300000000, 0.0008533000000000 ] - [ 0.0040871400000000, -0.0006469100000000, -0.0006812000000000 ] - [ -0.0000993300000000, -0.0026398600000000, -0.0001433900000000 ] - [ 0.0003147100000000, 0.0012740800000000, 0.0002637400000000 ] - [ -0.0005110700000000, 0.0012749900000000, -0.0005505800000000 ] - [ -0.0010157800000000, -0.0004824500000000, 0.0007845900000000 ] - [ 0.0004878000000000, -0.0004847800000000, -0.0007877900000000 ] - [ -0.0002631700000000, 0.0009513100000000, -0.0000015800000000 ] - [ 0.0007941900000000, 0.0017137500000000, 0.0114770500000000 ] - [ -0.0006872300000000, 0.0017154000000000, -0.0114157100000000 ] - [ 0.0000623900000000, 0.0019450000000000, 0.0000656700000000 ] - [ -0.0000991700000000, -0.0037018800000000, -0.0000882900000000 ] - [ -0.0000672400000000, 0.0025089700000000, -0.0010251500000000 ] - [ -0.0001160400000000, 0.0025058000000000, 0.0008412900000000 ] - [ -0.0012867200000000, -0.1351512200000000, -0.0000967300000000 ] - [ -0.0011158300000000, 0.0052422900000000, -0.0008501500000000 ] - [ 0.0010824000000000, 0.0052295300000000, 0.0009626300000000 ] - [ 0.0004271300000000, -0.0007440200000000, -0.0005577600000000 ] - [ -0.0004267600000000, -0.0007499500000000, 0.0006499100000000 ] - [ 0.0000011800000000, 0.0017122000000000, 0.0000490900000000 ] - [ 0.0034155000000000, 0.0262832200000000, -0.0247959700000000 ] - [ -0.0032864400000000, 0.0264657300000000, 0.0250334600000000 ] - [ 0.0000876600000000, 0.0043259400000000, -0.0000861300000000 ] - [ -0.0000706700000000, -0.0045470000000000, 0.0000509400000000 ] - [ 0.0001067100000000, 0.0045385000000000, 0.0043534800000000 ] - [ -0.0002372800000000, 0.0045354000000000, -0.0042032700000000 ] - [ 0.0003438500000000, -0.0060491000000000, -0.0000254300000000 ] - [ -0.0020173600000000, 0.0019632900000000, -0.0004439500000000 ] - [ 0.0025352500000000, 0.0019731300000000, 0.0004435800000000 ] - [ 0.0025832600000000, 0.0000404000000000, 0.0014254700000000 ] - [ -0.0023917200000000, 0.0000187700000000, -0.0017107200000000 ] - [ 0.0000974200000000, 0.0018015800000000, -0.0001447000000000 ] - [ -0.0000817300000000, -0.0007581600000000, 0.0001547300000000 ] - [ -0.0007024200000000, 0.0005853400000000, -0.0000919400000000 ] - [ 0.0005082000000000, 0.0005902300000000, 0.0003790500000000 ] - [ -0.0000610700000000, -0.0004541900000000, -0.0002434400000000 ] - [ -0.0004682900000000, -0.0004603400000000, 0.0002391300000000 ] - [ -0.0002626700000000, 0.0009163300000000, -0.0000001500000000 ] - [ -0.0000622500000000, -0.0005071200000000, -0.0005131500000000 ] - [ 0.0002077600000000, -0.0005131600000000, 0.0003725800000000 ] - [ 0.0000667700000000, 0.0009946300000000, -0.0000682200000000 ] - [ -0.0000886300000000, -0.0008249100000000, 0.0000908100000000 ] - [ 0.0001285700000000, 0.0004099400000000, 0.0002437200000000 ] - [ -0.0003070200000000, 0.0004131700000000, -0.0000615700000000 ] - [ 0.0000120100000000, -0.0010898000000000, -0.0000422900000000 ] - [ 0.0007573700000000, 0.0005499100000000, -0.0001264400000000 ] - [ -0.0007478100000000, 0.0005588200000000, 0.0000339400000000 ] - [ 0.0001625000000000, -0.0002989400000000, 0.0002822200000000 ] - [ -0.0001522200000000, -0.0003011000000000, -0.0003838600000000 ] - [ 0.0000033000000000, 0.0006288100000000, -0.0000508100000000 ] - [ 0.0001223700000000, -0.0010056100000000, 0.0002107300000000 ] - [ 0.0000737700000000, -0.0010155800000000, -0.0000274900000000 ] - [ 0.0001000100000000, 0.0023523600000000, 0.0000905600000000 ] - [ -0.0000629700000000, -0.0007855000000000, -0.0000715200000000 ] - [ 0.0005864200000000, 0.0003658500000000, -0.0003883200000000 ] - [ -0.0007094800000000, 0.0003701200000000, 0.0002423400000000 ] - [ 0.0002671700000000, -0.0077104700000000, 0.0000074600000000 ] - [ 0.0056935100000000, 0.0075821100000000, -0.0029558400000000 ] - [ -0.0051210600000000, 0.0075033500000000, 0.0029211200000000 ] - [ -0.0039318400000000, -0.0007086900000000, -0.0043389700000000 ] - [ 0.0041351300000000, -0.0007224100000000, 0.0046727600000000 ] - [ 0.0000985900000000, 0.0017108700000000, 0.0001493800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002089100000000, -0.0042035400000000, 0.0143510500000000 ] - [ -0.0002089100000000, 0.0042035400000000, 0.0143510500000000 ] - [ -0.0009689900000000, 0.0000000000000000, 0.0014575200000000 ] - [ -0.0041579200000000, 0.0008431100000000, -0.0054258000000000 ] - [ -0.0041579200000000, -0.0008431100000000, -0.0054258000000000 ] - [ -0.0017891000000000, 0.0000000000000000, -0.0009263300000000 ] - [ 0.0006707100000000, 0.0000000000000000, 0.0167234300000000 ] - [ -0.0005622900000000, 0.0040660300000000, 0.0021567300000000 ] - [ -0.0005622900000000, -0.0040660300000000, 0.0021567300000000 ] - [ 0.0021388300000000, 0.0000000000000000, -0.0079639500000000 ] - [ 0.0006397800000000, 0.0004011700000000, -0.0037144100000000 ] - [ 0.0006397800000000, -0.0004011700000000, -0.0037144100000000 ] - [ 0.0018292200000000, 0.0017708700000000, 0.0048856800000000 ] - [ 0.0018292200000000, -0.0017708700000000, 0.0048856800000000 ] - [ 0.0009578900000000, 0.0000000000000000, 0.0018831800000000 ] - [ -0.0023642700000000, -0.0023336900000000, -0.0008937500000000 ] - [ -0.0023642700000000, 0.0023336900000000, -0.0008937500000000 ] - [ -0.0004842900000000, 0.0000000000000000, -0.0003330600000000 ] - [ -0.0013753000000000, 0.0000000000000000, 0.0000818000000000 ] - [ -0.0007815000000000, -0.0004197400000000, -0.0001059800000000 ] - [ -0.0007815000000000, 0.0004197400000000, -0.0001059800000000 ] - [ 0.0000129900000000, 0.0000000000000000, -0.0020678000000000 ] - [ 0.0000098100000000, 0.0007077600000000, -0.0011692800000000 ] - [ 0.0000098100000000, -0.0007077600000000, -0.0011692800000000 ] - [ 0.0015922500000000, -0.0022798400000000, -0.0073680000000000 ] - [ 0.0015922500000000, 0.0022798400000000, -0.0073680000000000 ] - [ 0.0004616900000000, 0.0000000000000000, -0.0008454200000000 ] - [ -0.0398226800000000, 0.0000000000000000, 0.0955676400000000 ] - [ 0.0037624800000000, -0.0113131200000000, 0.0033207700000000 ] - [ 0.0037624800000000, 0.0113131200000000, 0.0033207700000000 ] - [ 0.0001809500000000, -0.0001296400000000, -0.0015639100000000 ] - [ 0.0001809500000000, 0.0001296400000000, -0.0015639100000000 ] - [ 0.0001307100000000, 0.0000000000000000, -0.0007738100000000 ] - [ 0.0022464300000000, 0.0000000000000000, 0.0010775100000000 ] - [ -0.0000546200000000, 0.0008734800000000, 0.0012547000000000 ] - [ -0.0000546200000000, -0.0008734800000000, 0.0012547000000000 ] - [ 0.0015549500000000, 0.0000000000000000, 0.0014137900000000 ] - [ 0.0010691900000000, 0.0003570900000000, 0.0009925400000000 ] - [ 0.0010691900000000, -0.0003570900000000, 0.0009925400000000 ] - [ -0.0016112300000000, 0.0005327300000000, 0.0017194800000000 ] - [ -0.0016112300000000, -0.0005327300000000, 0.0017194800000000 ] - [ -0.0006073500000000, 0.0000000000000000, 0.0004895500000000 ] - [ -0.0017246900000000, 0.0104806600000000, 0.0108314700000000 ] - [ -0.0017246900000000, -0.0104806600000000, 0.0108314700000000 ] - [ -0.0004250400000000, 0.0000000000000000, -0.0012621400000000 ] - [ -0.0017290100000000, 0.0000000000000000, 0.0046402400000000 ] - [ 0.0002668800000000, -0.0031821100000000, 0.0018642700000000 ] - [ 0.0002668800000000, 0.0031821100000000, 0.0018642700000000 ] - [ 0.0528860300000000, 0.0000000000000000, -0.1906045000000000 ] - [ 0.0009011100000000, 0.0009005700000000, -0.0049861800000000 ] - [ 0.0009011100000000, -0.0009005700000000, -0.0049861800000000 ] - [ -0.0000977100000000, 0.0005975300000000, 0.0034094000000000 ] - [ -0.0000977100000000, -0.0005975300000000, 0.0034094000000000 ] - [ 0.0001394300000000, 0.0000000000000000, 0.0028162500000000 ] - [ -0.0034295100000000, -0.0353438200000000, 0.0118332400000000 ] - [ -0.0034295100000000, 0.0353438200000000, 0.0118332400000000 ] - [ 0.0005140800000000, 0.0000000000000000, -0.0008186300000000 ] - [ -0.0005429800000000, 0.0000000000000000, 0.0060507700000000 ] - [ -0.0002687200000000, 0.0037671800000000, 0.0056236100000000 ] - [ -0.0002687200000000, -0.0037671800000000, 0.0056236100000000 ] - [ -0.0108684800000000, 0.0000000000000000, -0.0016344800000000 ] - [ -0.0019860500000000, 0.0012602700000000, -0.0014730100000000 ] - [ -0.0019860500000000, -0.0012602700000000, -0.0014730100000000 ] - [ 0.0042060300000000, 0.0042888200000000, -0.0024059300000000 ] - [ 0.0042060300000000, -0.0042888200000000, -0.0024059300000000 ] - [ 0.0008265100000000, 0.0000000000000000, -0.0013326700000000 ] - [ 0.0072248600000000, 0.0000000000000000, 0.0097713700000000 ] - [ -0.0002158400000000, -0.0007696900000000, 0.0011782900000000 ] - [ -0.0002158400000000, 0.0007696900000000, 0.0011782900000000 ] - [ -0.0005517000000000, 0.0003299900000000, 0.0013135100000000 ] - [ -0.0005517000000000, -0.0003299900000000, 0.0013135100000000 ] - [ -0.0004798100000000, 0.0000000000000000, 0.0006428700000000 ] - [ 0.0000807600000000, -0.0001591900000000, 0.0002208000000000 ] - [ 0.0000807600000000, 0.0001591900000000, 0.0002208000000000 ] - [ 0.0002063300000000, 0.0000000000000000, 0.0001710700000000 ] - [ 0.0000176500000000, 0.0000000000000000, 0.0009325200000000 ] - [ -0.0000220900000000, -0.0001583000000000, 0.0006505100000000 ] - [ -0.0000220900000000, 0.0001583000000000, 0.0006505100000000 ] - [ -0.0020472700000000, 0.0000000000000000, -0.0021266000000000 ] - [ -0.0004418400000000, -0.0000810700000000, -0.0009206900000000 ] - [ -0.0004418400000000, 0.0000810700000000, -0.0009206900000000 ] - [ 0.0001522600000000, 0.0003325300000000, 0.0010983600000000 ] - [ 0.0001522600000000, -0.0003325300000000, 0.0010983600000000 ] - [ -0.0001586900000000, 0.0000000000000000, 0.0005002600000000 ] - [ 0.0000333300000000, 0.0007706500000000, -0.0007562400000000 ] - [ 0.0000333300000000, -0.0007706500000000, -0.0007562400000000 ] - [ 0.0001052500000000, 0.0000000000000000, -0.0004957700000000 ] - [ 0.0002797000000000, 0.0000000000000000, -0.0000066500000000 ] - [ 0.0003599700000000, -0.0005230200000000, -0.0000702500000000 ] - [ 0.0003599700000000, 0.0005230200000000, -0.0000702500000000 ] - [ -0.0078734500000000, 0.0000000000000000, -0.0010211200000000 ] - [ 0.0005862300000000, -0.0004591900000000, -0.0004900500000000 ] - [ 0.0005862300000000, 0.0004591900000000, -0.0004900500000000 ] - [ 0.0019813600000000, -0.0009658800000000, -0.0012213300000000 ] - [ 0.0019813600000000, 0.0009658800000000, -0.0012213300000000 ] - [ 0.0004529400000000, 0.0000000000000000, -0.0002860100000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001917800000000, 0.0042813300000000, -0.0150116600000000 ] - [ 0.0001917800000000, -0.0042813300000000, -0.0150116600000000 ] - [ 0.0010516800000000, 0.0000000000000000, -0.0020934800000000 ] - [ 0.0039981700000000, -0.0008216600000000, 0.0058480700000000 ] - [ 0.0039981700000000, 0.0008216600000000, 0.0058480700000000 ] - [ 0.0016449200000000, 0.0000000000000000, 0.0013379500000000 ] - [ -0.0014645500000000, 0.0000000000000000, -0.0175585300000000 ] - [ 0.0007050700000000, -0.0040834200000000, -0.0017718800000000 ] - [ 0.0007050700000000, 0.0040834200000000, -0.0017718800000000 ] - [ -0.0022321300000000, 0.0000000000000000, 0.0073365800000000 ] - [ -0.0007396300000000, -0.0004083800000000, 0.0030828100000000 ] - [ -0.0007396300000000, 0.0004083800000000, 0.0030828100000000 ] - [ -0.0017312200000000, -0.0017923600000000, -0.0042658900000000 ] - [ -0.0017312200000000, 0.0017923600000000, -0.0042658900000000 ] - [ -0.0008471200000000, 0.0000000000000000, -0.0012457900000000 ] - [ 0.0022533100000000, 0.0023528500000000, 0.0004807000000000 ] - [ 0.0022533100000000, -0.0023528500000000, 0.0004807000000000 ] - [ 0.0003548300000000, 0.0000000000000000, -0.0000752100000000 ] - [ 0.0015205300000000, 0.0000000000000000, -0.0004668800000000 ] - [ 0.0009276100000000, 0.0004251700000000, -0.0002848200000000 ] - [ 0.0009276100000000, -0.0004251700000000, -0.0002848200000000 ] - [ -0.0001215700000000, 0.0000000000000000, 0.0027063900000000 ] - [ -0.0001165800000000, -0.0007129000000000, 0.0018065600000000 ] - [ -0.0001165800000000, 0.0007129000000000, 0.0018065600000000 ] - [ -0.0017880000000000, 0.0023019800000000, 0.0072210600000000 ] - [ -0.0017880000000000, -0.0023019800000000, 0.0072210600000000 ] - [ -0.0006463000000000, 0.0000000000000000, 0.0006710400000000 ] - [ 0.0365494800000000, 0.0000000000000000, -0.0899333200000000 ] - [ -0.0035844900000000, 0.0113165100000000, -0.0034788600000000 ] - [ -0.0035844900000000, -0.0113165100000000, -0.0034788600000000 ] - [ -0.0003465800000000, 0.0001313800000000, 0.0017477200000000 ] - [ -0.0003465800000000, -0.0001313800000000, 0.0017477200000000 ] - [ -0.0002997800000000, 0.0000000000000000, 0.0009490800000000 ] - [ -0.0020244300000000, 0.0000000000000000, -0.0009196800000000 ] - [ 0.0002609700000000, -0.0008788400000000, -0.0010955400000000 ] - [ 0.0002609700000000, 0.0008788400000000, -0.0010955400000000 ] - [ -0.0017407600000000, 0.0000000000000000, -0.0017058500000000 ] - [ -0.0012607700000000, -0.0003550200000000, -0.0012820400000000 ] - [ -0.0012607700000000, 0.0003550200000000, -0.0012820400000000 ] - [ 0.0010930400000000, -0.0005367700000000, -0.0017188200000000 ] - [ 0.0010930400000000, 0.0005367700000000, -0.0017188200000000 ] - [ 0.0000784000000000, 0.0000000000000000, -0.0004828700000000 ] - [ 0.0018865600000000, -0.0106591900000000, -0.0107868100000000 ] - [ 0.0018865600000000, 0.0106591900000000, -0.0107868100000000 ] - [ 0.0005648900000000, 0.0000000000000000, 0.0014135500000000 ] - [ 0.0015743500000000, 0.0000000000000000, -0.0048533000000000 ] - [ -0.0004449500000000, 0.0032105800000000, -0.0020546900000000 ] - [ -0.0004449500000000, -0.0032105800000000, -0.0020546900000000 ] - [ -0.0479380600000000, 0.0000000000000000, 0.1862384500000000 ] - [ -0.0008822100000000, -0.0009127800000000, 0.0050719300000000 ] - [ -0.0008822100000000, 0.0009127800000000, 0.0050719300000000 ] - [ 0.0001070100000000, -0.0006089200000000, -0.0033159800000000 ] - [ 0.0001070100000000, 0.0006089200000000, -0.0033159800000000 ] - [ -0.0001303800000000, 0.0000000000000000, -0.0027226700000000 ] - [ 0.0035431400000000, 0.0348641300000000, -0.0119238400000000 ] - [ 0.0035431400000000, -0.0348641300000000, -0.0119238400000000 ] - [ -0.0003354200000000, 0.0000000000000000, 0.0006298300000000 ] - [ 0.0003744200000000, 0.0000000000000000, -0.0058536200000000 ] - [ 0.0001379500000000, -0.0037656800000000, -0.0054697800000000 ] - [ 0.0001379500000000, 0.0037656800000000, -0.0054697800000000 ] - [ 0.0113707300000000, 0.0000000000000000, 0.0015914400000000 ] - [ 0.0025101800000000, -0.0012564400000000, 0.0014750200000000 ] - [ 0.0025101800000000, 0.0012564400000000, 0.0014750200000000 ] - [ -0.0040335500000000, -0.0043231200000000, 0.0021573000000000 ] - [ -0.0040335500000000, 0.0043231200000000, 0.0021573000000000 ] - [ -0.0006393200000000, 0.0000000000000000, 0.0010552700000000 ] - [ -0.0075166300000000, 0.0000000000000000, -0.0095973100000000 ] - [ 0.0000166200000000, 0.0007753200000000, -0.0008953300000000 ] - [ 0.0000166200000000, -0.0007753200000000, -0.0008953300000000 ] - [ 0.0000134000000000, -0.0003372400000000, -0.0013275400000000 ] - [ 0.0000134000000000, 0.0003372400000000, -0.0013275400000000 ] - [ -0.0000560300000000, 0.0000000000000000, -0.0006509400000000 ] - [ 0.0000497500000000, 0.0001619800000000, -0.0003693400000000 ] - [ 0.0000497500000000, -0.0001619800000000, -0.0003693400000000 ] - [ -0.0000765900000000, 0.0000000000000000, -0.0003145500000000 ] - [ -0.0001994400000000, 0.0000000000000000, -0.0007579100000000 ] - [ -0.0001568100000000, 0.0001633500000000, -0.0004733500000000 ] - [ -0.0001568100000000, -0.0001633500000000, -0.0004733500000000 ] - [ 0.0020390400000000, 0.0000000000000000, 0.0020235300000000 ] - [ 0.0004300400000000, 0.0000797400000000, 0.0008149100000000 ] - [ 0.0004300400000000, -0.0000797400000000, 0.0008149100000000 ] - [ -0.0001493300000000, -0.0003347700000000, -0.0012043400000000 ] - [ -0.0001493300000000, 0.0003347700000000, -0.0012043400000000 ] - [ 0.0001677800000000, 0.0000000000000000, -0.0006066200000000 ] - [ 0.0001285300000000, -0.0007642900000000, 0.0009453800000000 ] - [ 0.0001285300000000, 0.0007642900000000, 0.0009453800000000 ] - [ 0.0000575000000000, 0.0000000000000000, 0.0006820600000000 ] - [ -0.0004294800000000, 0.0000000000000000, -0.0001149200000000 ] - [ -0.0005003400000000, 0.0005263500000000, -0.0000619900000000 ] - [ -0.0005003400000000, -0.0005263500000000, -0.0000619900000000 ] - [ 0.0083599200000000, 0.0000000000000000, 0.0010753300000000 ] - [ -0.0001015900000000, 0.0004038200000000, 0.0005150700000000 ] - [ -0.0001015900000000, -0.0004038200000000, 0.0005150700000000 ] - [ -0.0017930000000000, 0.0009637300000000, 0.0014671800000000 ] - [ -0.0017930000000000, -0.0009637300000000, 0.0014671800000000 ] - [ -0.0002586600000000, 0.0000000000000000, 0.0005604800000000 ]