# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/655f342f-6242-4261-aa2e-2f48744774ac/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 GaCuCl4 / P-42c (112) / materials id 29362](https://mdr.nims.go.jp/datasets/c64dc002-7d0b-4340-b43e-3332790cc6a1) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-42c" number: 112 Hall_symbol: "P -4 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.366279220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.366279220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.012263559999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.264078150000000, 0.760748950000000, 0.624776680000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.760748950000000, 0.735921850000000, 0.375223320000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.239251050000000, 0.264078150000000, 0.375223320000000 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.735921850000000, 0.760748950000000, 0.875223320000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.264078150000000, 0.239251050000000, 0.875223320000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.735921850000000, 0.239251050000000, 0.624776680000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.760748950000000, 0.264078150000000, 0.124776680000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.239251050000000, 0.735921850000000, 0.124776680000000 ] mass: 35.453000 - symbol: Ga # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.186348857188240, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.186348857188240, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.099877514610692 ] # c*unit_cell: lattice: - [ 5.366279220000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.366279220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.012263559999999 ] # c points: - symbol: Cl # 1 coordinates: [ 0.264078150000000, 0.760748950000000, 0.624776680000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.760748950000000, 0.735921850000000, 0.375223320000000 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.239251050000000, 0.264078150000000, 0.375223320000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.735921850000000, 0.760748950000000, 0.875223320000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.264078150000000, 0.239251050000000, 0.875223320000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.735921850000000, 0.239251050000000, 0.624776680000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.760748950000000, 0.264078150000000, 0.124776680000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.239251050000000, 0.735921850000000, 0.124776680000000 ] mass: 35.453000 reduced_to: 8 - symbol: Ga # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 11 - symbol: Cu # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 12supercell: lattice: - [ 10.732558440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.732558440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.024527119999998 ] # c points: - symbol: Cl # 1 coordinates: [ 0.132039075000000, 0.380374475000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.632039075000000, 0.380374475000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.132039075000000, 0.880374475000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.632039075000000, 0.880374475000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.132039075000000, 0.380374475000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 6 coordinates: [ 0.632039075000000, 0.380374475000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 7 coordinates: [ 0.132039075000000, 0.880374475000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.632039075000000, 0.880374475000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 9 coordinates: [ 0.380374475000000, 0.367960925000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.880374475000000, 0.367960925000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.380374475000000, 0.867960925000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.880374475000000, 0.867960925000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.380374475000000, 0.367960925000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 14 coordinates: [ 0.880374475000000, 0.367960925000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 15 coordinates: [ 0.380374475000000, 0.867960925000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 16 coordinates: [ 0.880374475000000, 0.867960925000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 17 coordinates: [ 0.119625525000000, 0.132039075000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.619625525000000, 0.132039075000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.119625525000000, 0.632039075000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.619625525000000, 0.632039075000000, 0.187611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.119625525000000, 0.132039075000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 22 coordinates: [ 0.619625525000000, 0.132039075000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 23 coordinates: [ 0.119625525000000, 0.632039075000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 24 coordinates: [ 0.619625525000000, 0.632039075000000, 0.687611660000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 25 coordinates: [ 0.367960925000000, 0.380374475000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.867960925000000, 0.380374475000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.367960925000000, 0.880374475000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.867960925000000, 0.880374475000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.367960925000000, 0.380374475000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.867960925000000, 0.380374475000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.367960925000000, 0.880374475000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 32 coordinates: [ 0.867960925000000, 0.880374475000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 33 coordinates: [ 0.132039075000000, 0.119625525000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.632039075000000, 0.119625525000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.132039075000000, 0.619625525000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.632039075000000, 0.619625525000000, 0.437611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.132039075000000, 0.119625525000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 38 coordinates: [ 0.632039075000000, 0.119625525000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 39 coordinates: [ 0.132039075000000, 0.619625525000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 40 coordinates: [ 0.632039075000000, 0.619625525000000, 0.937611660000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 41 coordinates: [ 0.367960925000000, 0.119625525000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.867960925000000, 0.119625525000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.367960925000000, 0.619625525000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.867960925000000, 0.619625525000000, 0.312388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.367960925000000, 0.119625525000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 46 coordinates: [ 0.867960925000000, 0.119625525000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 47 coordinates: [ 0.367960925000000, 0.619625525000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 48 coordinates: [ 0.867960925000000, 0.619625525000000, 0.812388340000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 49 coordinates: [ 0.380374475000000, 0.132039075000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.880374475000000, 0.132039075000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.380374475000000, 0.632039075000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.880374475000000, 0.632039075000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.380374475000000, 0.132039075000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.880374475000000, 0.132039075000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.380374475000000, 0.632039075000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 56 coordinates: [ 0.880374475000000, 0.632039075000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 57 coordinates: [ 0.119625525000000, 0.367960925000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.619625525000000, 0.367960925000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.119625525000000, 0.867960925000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.619625525000000, 0.867960925000000, 0.062388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.119625525000000, 0.367960925000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 62 coordinates: [ 0.619625525000000, 0.367960925000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 63 coordinates: [ 0.119625525000000, 0.867960925000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 64 coordinates: [ 0.619625525000000, 0.867960925000000, 0.562388340000000 ] mass: 35.453000 reduced_to: 57 - symbol: Ga # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 94 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 95 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 96 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 89born_effective_charge:- # 1 (Cl) - [ -0.972375400000000, -0.317041310000000, -0.471107300000000 ] - [ -0.138986170000000, -0.661021270000000, -0.124126950000000 ] - [ -0.503767960000000, -0.308191250000000, -0.967190990000000 ]- # 2 (Cl) - [ -0.661021270000000, 0.138986170000000, 0.124126950000000 ] - [ 0.317041310000000, -0.972375400000000, -0.471107300000000 ] - [ 0.308191250000000, -0.503767960000000, -0.967190990000000 ]- # 3 (Cl) - [ -0.661021270000000, 0.138986170000000, -0.124126950000000 ] - [ 0.317041310000000, -0.972375400000000, 0.471107300000000 ] - [ -0.308191250000000, 0.503767960000000, -0.967190990000000 ]- # 4 (Cl) - [ -0.972375400000000, 0.317041310000000, -0.471107300000000 ] - [ 0.138986170000000, -0.661021270000000, 0.124126950000000 ] - [ -0.503767960000000, 0.308191250000000, -0.967190990000000 ]- # 5 (Cl) - [ -0.972375400000000, 0.317041310000000, 0.471107300000000 ] - [ 0.138986170000000, -0.661021270000000, -0.124126950000000 ] - [ 0.503767960000000, -0.308191250000000, -0.967190990000000 ]- # 6 (Cl) - [ -0.972375400000000, -0.317041310000000, 0.471107300000000 ] - [ -0.138986170000000, -0.661021270000000, 0.124126950000000 ] - [ 0.503767960000000, 0.308191250000000, -0.967190990000000 ]- # 7 (Cl) - [ -0.661021270000000, -0.138986170000000, -0.124126950000000 ] - [ -0.317041310000000, -0.972375400000000, -0.471107300000000 ] - [ -0.308191250000000, -0.503767960000000, -0.967190990000000 ]- # 8 (Cl) - [ -0.661021270000000, -0.138986170000000, 0.124126950000000 ] - [ -0.317041310000000, -0.972375400000000, 0.471107300000000 ] - [ 0.308191250000000, 0.503767960000000, -0.967190990000000 ]- # 9 (Ga) - [ 2.920158220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.943103190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.909091610000000 ]- # 10 (Ga) - [ 1.943103190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.920158220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.909091610000000 ]- # 11 (Cu) - [ 0.835162630000000, 0.030824050000000, 0.000000000000000 ] - [ -0.030824050000000, 0.835162630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.959672350000000 ]- # 12 (Cu) - [ 0.835162630000000, -0.030824050000000, 0.000000000000000 ] - [ 0.030824050000000, 0.835162630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.959672350000000 ]dielectric_constant: - [ 3.413314390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.413314390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.731640040000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0557251600000000, -0.0208155800000000, -0.0429782400000000 ] - [ 0.0005760600000000, 0.0002987800000000, 0.0000488800000000 ] - [ -0.0001238900000000, 0.0001406500000000, -0.0001569000000000 ] - [ 0.0002524500000000, 0.0001649800000000, 0.0000825100000000 ] - [ 0.0001189300000000, 0.0001821300000000, 0.0001642400000000 ] - [ 0.0001582400000000, 0.0001915300000000, 0.0001793100000000 ] - [ 0.0001104400000000, 0.0001821500000000, 0.0001563100000000 ] - [ 0.0001655100000000, 0.0001841800000000, 0.0001875800000000 ] - [ 0.0011585000000000, -0.0005413500000000, -0.0009776100000000 ] - [ 0.0039134800000000, 0.0014050600000000, 0.0048297400000000 ] - [ 0.0001963200000000, -0.0000577000000000, -0.0002160200000000 ] - [ 0.0002631100000000, -0.0001256100000000, -0.0001371100000000 ] - [ 0.0000949900000000, -0.0000373100000000, 0.0000691500000000 ] - [ 0.0001341000000000, -0.0000753900000000, -0.0000088700000000 ] - [ 0.0001198600000000, 0.0000485100000000, 0.0001011000000000 ] - [ 0.0001335300000000, -0.0000526400000000, -0.0000145900000000 ] - [ -0.0001053700000000, 0.0005421400000000, 0.0003568600000000 ] - [ -0.0000386000000000, 0.0000583800000000, -0.0000917100000000 ] - [ 0.0013248000000000, -0.0014312900000000, 0.0014511500000000 ] - [ -0.0001189500000000, 0.0001219200000000, -0.0002539800000000 ] - [ -0.0001490200000000, 0.0000412100000000, -0.0000125300000000 ] - [ -0.0001012100000000, -0.0000498100000000, 0.0001087900000000 ] - [ -0.0001513300000000, 0.0000749800000000, -0.0000254600000000 ] - [ -0.0000785100000000, 0.0000489900000000, 0.0000518200000000 ] - [ 0.0034737300000000, 0.0009735800000000, 0.0044497500000000 ] - [ 0.0009380500000000, 0.0000457700000000, -0.0009398600000000 ] - [ -0.0002333400000000, 0.0003083600000000, -0.0001867800000000 ] - [ -0.0000985100000000, 0.0001614400000000, -0.0001963500000000 ] - [ -0.0000684300000000, 0.0001296900000000, 0.0000116000000000 ] - [ 0.0000169300000000, 0.0000889900000000, 0.0000582400000000 ] - [ -0.0000959700000000, 0.0001328600000000, -0.0000180200000000 ] - [ 0.0000190900000000, 0.0001054700000000, 0.0000738300000000 ] - [ -0.0000464400000000, -0.0001621800000000, -0.0001055200000000 ] - [ 0.0002764100000000, -0.0002211200000000, -0.0002775200000000 ] - [ -0.0001950100000000, -0.0002896500000000, -0.0004887600000000 ] - [ 0.0007625500000000, -0.0004284500000000, -0.0004134400000000 ] - [ -0.0000361600000000, -0.0001085600000000, 0.0000934200000000 ] - [ 0.0000859600000000, -0.0001321300000000, -0.0000101600000000 ] - [ -0.0000090400000000, -0.0001089500000000, 0.0000602700000000 ] - [ 0.0000747700000000, -0.0001447900000000, 0.0000044600000000 ] - [ 0.0003123400000000, -0.0007055500000000, -0.0000700200000000 ] - [ 0.0002107900000000, 0.0001401400000000, -0.0002037500000000 ] - [ 0.0041991000000000, 0.0052053800000000, 0.0004632100000000 ] - [ 0.0053489700000000, -0.0036850300000000, -0.0014712000000000 ] - [ -0.0001683000000000, -0.0001829800000000, 0.0001891000000000 ] - [ -0.0001112500000000, -0.0001820100000000, 0.0001541900000000 ] - [ -0.0001572700000000, -0.0001898500000000, 0.0001788600000000 ] - [ -0.0001140200000000, -0.0001816500000000, 0.0001599500000000 ] - [ 0.0001245400000000, 0.0000037900000000, -0.0000185900000000 ] - [ 0.0002285200000000, 0.0002818200000000, 0.0003293900000000 ] - [ 0.0001190600000000, 0.0000485600000000, 0.0000114300000000 ] - [ 0.0002719800000000, 0.0001470200000000, 0.0001584500000000 ] - [ 0.0001679100000000, 0.0000011800000000, 0.0001713300000000 ] - [ 0.0001187900000000, 0.0000591800000000, 0.0000374200000000 ] - [ 0.0005008100000000, 0.0002839000000000, 0.0002419100000000 ] - [ 0.0001045100000000, 0.0001433400000000, 0.0001329600000000 ] - [ -0.0003107900000000, -0.0001628500000000, 0.0003389400000000 ] - [ 0.0000649200000000, -0.0000602700000000, -0.0000349100000000 ] - [ -0.0002344000000000, -0.0004320300000000, 0.0004824200000000 ] - [ -0.0000994200000000, -0.0000372900000000, -0.0000029300000000 ] - [ -0.0002588200000000, -0.0001591800000000, 0.0000770200000000 ] - [ 0.0001197600000000, -0.0004331200000000, 0.0006987000000000 ] - [ -0.0001789100000000, -0.0000710000000000, 0.0000996400000000 ] - [ -0.0000779200000000, -0.0000375200000000, 0.0000693400000000 ] - [ 0.0005326300000000, -0.0001867500000000, 0.0004276500000000 ] - [ -0.0004955900000000, -0.0001281900000000, 0.0005185500000000 ] - [ 0.0307760700000000, 0.0277954200000000, 0.0267971300000000 ] - [ -0.0023360900000000, -0.0006666000000000, 0.0013729700000000 ] - [ 0.0001339300000000, -0.0000572200000000, -0.0003129700000000 ] - [ -0.0001156000000000, 0.0000427900000000, -0.0003059900000000 ] - [ 0.0001023200000000, -0.0000288400000000, -0.0003107500000000 ] - [ -0.0001115900000000, 0.0000450200000000, -0.0003060300000000 ] - [ 0.0005120800000000, -0.0007719500000000, -0.0013487900000000 ] - [ -0.0003911500000000, 0.0003398600000000, 0.0002792700000000 ] - [ -0.0007568900000000, 0.0002455100000000, -0.0003750100000000 ] - [ -0.0000159200000000, -0.0000273800000000, 0.0003413900000000 ] - [ 0.0000975600000000, 0.0001496400000000, -0.0001063200000000 ] - [ 0.0001872800000000, 0.0002911600000000, -0.0005865700000000 ] - [ 0.0000219200000000, -0.0000433500000000, -0.0001325700000000 ] - [ -0.0003088600000000, -0.0003012300000000, -0.0003885900000000 ] - [ -0.0000187200000000, -0.0002113200000000, 0.0002488700000000 ] - [ -0.0001257000000000, -0.0000425200000000, 0.0000920700000000 ] - [ 0.0063295100000000, -0.0071121800000000, 0.0071083300000000 ] - [ -0.0007268200000000, 0.0001952100000000, 0.0005084700000000 ] - [ -0.0000048300000000, 0.0000102500000000, -0.0000769600000000 ] - [ -0.0000059500000000, 0.0000103400000000, -0.0001178100000000 ] - [ -0.0000082800000000, 0.0000037600000000, -0.0000887300000000 ] - [ -0.0000105100000000, -0.0000002500000000, -0.0001209700000000 ] - [ 0.0000046200000000, -0.0000132400000000, -0.0001850800000000 ] - [ 0.0000117100000000, -0.0000154800000000, -0.0000207000000000 ] - [ -0.0000024500000000, 0.0000230700000000, -0.0001639900000000 ] - [ -0.0000110900000000, 0.0000232700000000, -0.0000407400000000 ] - [ 0.0000575700000000, -0.0000183900000000, 0.0000711500000000 ] - [ -0.0000810900000000, 0.0000053000000000, 0.0000455000000000 ] - [ 0.0002094000000000, -0.0001032300000000, 0.0003282700000000 ] - [ -0.0006232600000000, -0.0000957400000000, -0.0003735100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0557517400000000, 0.0197104800000000, 0.0426794800000000 ] - [ -0.0004031400000000, -0.0000128800000000, 0.0000885600000000 ] - [ 0.0002970300000000, 0.0001448900000000, 0.0002934800000000 ] - [ -0.0000991500000000, 0.0001311800000000, 0.0000377600000000 ] - [ 0.0000494900000000, 0.0001097800000000, -0.0000309600000000 ] - [ -0.0000023800000000, 0.0001068200000000, -0.0000562900000000 ] - [ 0.0000534000000000, 0.0001080000000000, -0.0000260200000000 ] - [ -0.0000017000000000, 0.0001045000000000, -0.0000584700000000 ] - [ -0.0008538300000000, 0.0003632000000000, 0.0008178800000000 ] - [ -0.0036794600000000, -0.0016056700000000, -0.0050357300000000 ] - [ 0.0001016500000000, -0.0000963400000000, 0.0000921300000000 ] - [ 0.0000231400000000, -0.0000489100000000, -0.0000017100000000 ] - [ 0.0002001600000000, -0.0001161500000000, -0.0001887500000000 ] - [ 0.0001532500000000, -0.0000916300000000, -0.0001243400000000 ] - [ 0.0001675100000000, -0.0002135500000000, -0.0002287900000000 ] - [ 0.0001561200000000, -0.0001111600000000, -0.0001130100000000 ] - [ -0.0001778400000000, -0.0003705500000000, -0.0005000500000000 ] - [ -0.0002609400000000, 0.0000973400000000, -0.0000311300000000 ] - [ -0.0016083800000000, 0.0015798700000000, -0.0015662300000000 ] - [ -0.0001676500000000, 0.0000509600000000, 0.0001117000000000 ] - [ -0.0001410400000000, 0.0001227900000000, -0.0001147200000000 ] - [ -0.0001848300000000, 0.0002129600000000, -0.0002360900000000 ] - [ -0.0001359300000000, 0.0000903900000000, -0.0001072000000000 ] - [ -0.0002178600000000, 0.0001061800000000, -0.0001730900000000 ] - [ -0.0035521900000000, -0.0006820500000000, -0.0044635500000000 ] - [ -0.0011132300000000, 0.0002554600000000, 0.0008438700000000 ] - [ 0.0000672600000000, -0.0000200000000000, 0.0000569300000000 ] - [ -0.0000723700000000, 0.0001203100000000, 0.0000630700000000 ] - [ -0.0000843600000000, 0.0001716700000000, -0.0001316100000000 ] - [ -0.0001746900000000, 0.0002076200000000, -0.0001809700000000 ] - [ -0.0000653000000000, 0.0001596700000000, -0.0001067600000000 ] - [ -0.0001706400000000, 0.0001943000000000, -0.0001914000000000 ] - [ 0.0002199300000000, -0.0001183300000000, -0.0000331300000000 ] - [ -0.0001123900000000, -0.0000658400000000, 0.0001489000000000 ] - [ 0.0003409100000000, -0.0000251900000000, 0.0003584400000000 ] - [ -0.0005988000000000, 0.0001368100000000, 0.0002868800000000 ] - [ 0.0001879400000000, -0.0001919100000000, -0.0002108400000000 ] - [ 0.0000750200000000, -0.0001619900000000, -0.0001150200000000 ] - [ 0.0001669000000000, -0.0001873200000000, -0.0001839000000000 ] - [ 0.0000771700000000, -0.0001544500000000, -0.0001225800000000 ] - [ -0.0004579400000000, 0.0003947300000000, 0.0001893100000000 ] - [ -0.0003853200000000, -0.0004295400000000, 0.0003403200000000 ] - [ -0.0043028100000000, -0.0053982000000000, -0.0003484100000000 ] - [ -0.0055770700000000, 0.0034608900000000, 0.0016363200000000 ] - [ 0.0000051100000000, -0.0001061300000000, -0.0000602000000000 ] - [ -0.0000530000000000, -0.0001076700000000, -0.0000249000000000 ] - [ -0.0000003800000000, -0.0001099500000000, -0.0000558300000000 ] - [ -0.0000521800000000, -0.0001081500000000, -0.0000282000000000 ] - [ 0.0001692100000000, 0.0001594600000000, 0.0001454800000000 ] - [ 0.0000729700000000, -0.0001270400000000, -0.0002107800000000 ] - [ 0.0001793600000000, 0.0001024300000000, 0.0001050700000000 ] - [ 0.0000235200000000, 0.0000095800000000, -0.0000344500000000 ] - [ 0.0001201900000000, 0.0001626000000000, -0.0000410500000000 ] - [ 0.0001652500000000, 0.0001159600000000, 0.0001009300000000 ] - [ -0.0002110300000000, -0.0001200500000000, -0.0001104400000000 ] - [ 0.0001918200000000, 0.0000054600000000, -0.0000142700000000 ] - [ 0.0000149700000000, 0.0000056600000000, -0.0002179700000000 ] - [ -0.0003650200000000, -0.0000917800000000, 0.0001507000000000 ] - [ -0.0000650700000000, 0.0002756700000000, -0.0003616600000000 ] - [ -0.0001940100000000, -0.0001237000000000, 0.0001283000000000 ] - [ -0.0000388300000000, 0.0000076900000000, 0.0000423700000000 ] - [ -0.0004056500000000, 0.0002711000000000, -0.0005672300000000 ] - [ -0.0001038200000000, -0.0001030200000000, 0.0000366600000000 ] - [ -0.0002105500000000, -0.0001282700000000, 0.0000610900000000 ] - [ -0.0005334900000000, 0.0001865800000000, -0.0004256900000000 ] - [ 0.0004964800000000, 0.0001298000000000, -0.0005216400000000 ] - [ -0.0303353900000000, -0.0269414500000000, -0.0259152600000000 ] - [ 0.0023344600000000, 0.0006665500000000, -0.0013717600000000 ] - [ -0.0001334500000000, 0.0000569600000000, 0.0003106600000000 ] - [ 0.0001149500000000, -0.0000420700000000, 0.0003034400000000 ] - [ -0.0001027300000000, 0.0000282300000000, 0.0003085100000000 ] - [ 0.0001122300000000, -0.0000446800000000, 0.0003038200000000 ] - [ -0.0005104900000000, 0.0007701700000000, 0.0013560600000000 ] - [ 0.0003903000000000, -0.0003403000000000, -0.0002795100000000 ] - [ 0.0007421900000000, -0.0002300700000000, 0.0003648300000000 ] - [ 0.0000197700000000, 0.0000281400000000, -0.0003369000000000 ] - [ -0.0001002500000000, -0.0001508400000000, 0.0001057100000000 ] - [ -0.0001873600000000, -0.0002910900000000, 0.0005829900000000 ] - [ -0.0000195000000000, 0.0000450600000000, 0.0001337600000000 ] - [ 0.0003078700000000, 0.0003025200000000, 0.0003872400000000 ] - [ 0.0000052800000000, 0.0002283000000000, -0.0002480600000000 ] - [ 0.0001116100000000, 0.0000550700000000, -0.0000900300000000 ] - [ -0.0066632400000000, 0.0075823500000000, -0.0076060000000000 ] - [ 0.0007104700000000, -0.0001713600000000, -0.0005035000000000 ] - [ -0.0000089600000000, 0.0000030600000000, 0.0000767200000000 ] - [ -0.0000071600000000, 0.0000037100000000, 0.0001178700000000 ] - [ -0.0000050900000000, 0.0000106300000000, 0.0000879500000000 ] - [ -0.0000033800000000, 0.0000130300000000, 0.0001205200000000 ] - [ 0.0000085200000000, 0.0000002500000000, 0.0001850300000000 ] - [ 0.0000025300000000, 0.0000017700000000, 0.0000213500000000 ] - [ 0.0000167300000000, -0.0000379200000000, 0.0001643600000000 ] - [ 0.0000245200000000, -0.0000368400000000, 0.0000410700000000 ] - [ -0.0000437500000000, 0.0000045800000000, -0.0000712600000000 ] - [ 0.0000949400000000, -0.0000180600000000, -0.0000471000000000 ] - [ -0.0001981400000000, 0.0000912200000000, -0.0003295000000000 ] - [ 0.0006293000000000, 0.0000677300000000, 0.0003664400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0204558400000000, -0.0655325700000000, -0.0224876800000000 ] - [ 0.0002451000000000, 0.0000337100000000, 0.0000031300000000 ] - [ 0.0000851700000000, 0.0004054800000000, 0.0000398500000000 ] - [ 0.0000937900000000, 0.0003615900000000, 0.0000731400000000 ] - [ 0.0001170500000000, 0.0001606000000000, 0.0001306000000000 ] - [ 0.0001198600000000, 0.0001599500000000, 0.0001284400000000 ] - [ 0.0001151600000000, 0.0001707000000000, 0.0001283600000000 ] - [ 0.0001229900000000, 0.0001630300000000, 0.0001314400000000 ] - [ 0.0000826100000000, -0.0000514800000000, -0.0000388800000000 ] - [ 0.0005695500000000, 0.0013925800000000, 0.0014135300000000 ] - [ 0.0001320100000000, 0.0000316000000000, -0.0001189900000000 ] - [ 0.0001051700000000, -0.0000650200000000, -0.0000748100000000 ] - [ 0.0001438400000000, -0.0000776300000000, -0.0000327600000000 ] - [ 0.0001151400000000, -0.0000880800000000, -0.0000303800000000 ] - [ 0.0001316200000000, -0.0000419200000000, -0.0000128700000000 ] - [ 0.0001040800000000, -0.0000092300000000, 0.0000425700000000 ] - [ -0.0000875700000000, 0.0010842800000000, 0.0007408400000000 ] - [ -0.0001312400000000, 0.0001264700000000, -0.0000457100000000 ] - [ -0.0005547600000000, 0.0038923600000000, -0.0041164300000000 ] - [ -0.0001033000000000, 0.0002077100000000, -0.0003383100000000 ] - [ -0.0001430900000000, 0.0000258800000000, 0.0000084100000000 ] - [ -0.0001308800000000, 0.0000592700000000, -0.0000319200000000 ] - [ -0.0001154800000000, 0.0000703400000000, 0.0000026000000000 ] - [ -0.0001052300000000, 0.0000631600000000, 0.0000122400000000 ] - [ -0.0009151400000000, -0.0006884200000000, -0.0008832400000000 ] - [ 0.0000239200000000, -0.0000658000000000, -0.0001922900000000 ] - [ -0.0002416400000000, 0.0004801300000000, -0.0002294300000000 ] - [ -0.0001064000000000, 0.0002906100000000, -0.0002198600000000 ] - [ -0.0000603800000000, 0.0001111900000000, -0.0000029300000000 ] - [ -0.0000197600000000, 0.0000933500000000, 0.0000224800000000 ] - [ -0.0000739700000000, 0.0001457900000000, -0.0000312000000000 ] - [ -0.0000363700000000, 0.0001647700000000, 0.0000255000000000 ] - [ 0.0001065200000000, 0.0009078700000000, -0.0007540300000000 ] - [ 0.0001560900000000, -0.0001161600000000, -0.0001612200000000 ] - [ 0.0002033200000000, 0.0041703200000000, 0.0053376500000000 ] - [ 0.0003619700000000, -0.0003999000000000, -0.0001865200000000 ] - [ 0.0000387900000000, -0.0000725200000000, -0.0000195600000000 ] - [ 0.0000723400000000, -0.0001108200000000, -0.0000171500000000 ] - [ 0.0000392100000000, -0.0001412200000000, 0.0000146800000000 ] - [ 0.0000761100000000, -0.0001489700000000, -0.0000206300000000 ] - [ -0.0006182700000000, 0.0007866400000000, 0.0000472800000000 ] - [ 0.0001942300000000, 0.0001614900000000, -0.0001973900000000 ] - [ 0.0052615600000000, 0.0041371700000000, 0.0002109000000000 ] - [ -0.0036685000000000, 0.0023260000000000, 0.0008606500000000 ] - [ -0.0001216100000000, -0.0001497500000000, 0.0001291100000000 ] - [ -0.0001153900000000, -0.0001589900000000, 0.0001284400000000 ] - [ -0.0001175700000000, -0.0001733300000000, 0.0001283500000000 ] - [ -0.0001176200000000, -0.0001774800000000, 0.0001342000000000 ] - [ 0.0001494900000000, 0.0001082800000000, 0.0000821600000000 ] - [ 0.0002357800000000, 0.0004370900000000, 0.0004482900000000 ] - [ 0.0001170500000000, 0.0000552800000000, 0.0000226300000000 ] - [ 0.0000852500000000, 0.0000350000000000, 0.0000964600000000 ] - [ 0.0001554200000000, 0.0000601900000000, 0.0000820900000000 ] - [ 0.0001146900000000, 0.0000587500000000, 0.0000028000000000 ] - [ 0.0002361200000000, 0.0001568500000000, 0.0001002300000000 ] - [ 0.0000848200000000, 0.0002039200000000, 0.0002982700000000 ] - [ -0.0003180900000000, -0.0001892100000000, 0.0003132400000000 ] - [ -0.0001600000000000, -0.0001159600000000, 0.0001617900000000 ] - [ -0.0001820900000000, 0.0001829600000000, -0.0001389700000000 ] - [ -0.0001119200000000, -0.0000173300000000, -0.0000060200000000 ] - [ -0.0003185300000000, -0.0002411600000000, 0.0001808600000000 ] - [ -0.0001813400000000, -0.0001633000000000, 0.0001101500000000 ] - [ -0.0001588000000000, 0.0001252400000000, 0.0001568500000000 ] - [ -0.0001176100000000, -0.0000355000000000, 0.0000608700000000 ] - [ 0.0002082900000000, -0.0011876000000000, 0.0002883300000000 ] - [ -0.0003050600000000, -0.0004045900000000, 0.0004127100000000 ] - [ 0.0307106200000000, 0.0369494300000000, 0.0304275300000000 ] - [ -0.0005327300000000, 0.0005052800000000, 0.0000029300000000 ] - [ 0.0000326800000000, -0.0000521000000000, -0.0001659000000000 ] - [ -0.0000191500000000, -0.0000031600000000, -0.0001917900000000 ] - [ 0.0000141400000000, 0.0000064100000000, -0.0001994800000000 ] - [ -0.0000472700000000, 0.0000634100000000, -0.0002035900000000 ] - [ 0.0006200700000000, -0.0007270400000000, -0.0011886500000000 ] - [ -0.0000535000000000, -0.0001715600000000, -0.0001446900000000 ] - [ 0.0008909300000000, -0.0001219100000000, 0.0000667000000000 ] - [ 0.0000964700000000, -0.0001449300000000, 0.0003184600000000 ] - [ 0.0001879100000000, 0.0001791000000000, -0.0000896700000000 ] - [ 0.0000431500000000, 0.0000808700000000, -0.0000786400000000 ] - [ -0.0000424600000000, -0.0001491600000000, -0.0004069200000000 ] - [ -0.0001223100000000, -0.0001915500000000, -0.0001979900000000 ] - [ 0.0000074600000000, -0.0002939300000000, 0.0001247400000000 ] - [ 0.0001508000000000, -0.0002350300000000, -0.0001219700000000 ] - [ -0.0123283200000000, 0.0107690600000000, -0.0103938300000000 ] - [ -0.0004239300000000, 0.0002705200000000, 0.0005473900000000 ] - [ -0.0000066500000000, -0.0000040100000000, -0.0000657500000000 ] - [ -0.0000107300000000, -0.0000039100000000, -0.0000498700000000 ] - [ -0.0000012200000000, 0.0000218700000000, -0.0000701100000000 ] - [ -0.0000056600000000, 0.0000175700000000, -0.0000621700000000 ] - [ 0.0000610700000000, -0.0001239800000000, -0.0000836800000000 ] - [ 0.0000108400000000, -0.0000465600000000, -0.0000285300000000 ] - [ -0.0000052700000000, 0.0000646100000000, -0.0001046600000000 ] - [ -0.0000167200000000, 0.0000545500000000, -0.0000418200000000 ] - [ -0.0001743700000000, -0.0002404300000000, 0.0002301100000000 ] - [ -0.0000522200000000, -0.0000716000000000, 0.0000057000000000 ] - [ 0.0005392200000000, 0.0002163100000000, -0.0002989900000000 ] - [ 0.0001665800000000, 0.0003982100000000, 0.0001422100000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0200875600000000, 0.0650327900000000, 0.0220383900000000 ] - [ -0.0000596600000000, 0.0002486400000000, 0.0001407800000000 ] - [ 0.0000972800000000, -0.0001280200000000, 0.0001022000000000 ] - [ 0.0000669300000000, -0.0000720500000000, 0.0000516500000000 ] - [ 0.0000540600000000, 0.0001280200000000, 0.0000012200000000 ] - [ 0.0000482100000000, 0.0001287900000000, -0.0000005300000000 ] - [ 0.0000577900000000, 0.0001146400000000, 0.0000056800000000 ] - [ 0.0000583900000000, 0.0001140700000000, 0.0000102700000000 ] - [ 0.0001961800000000, -0.0001345000000000, -0.0001036800000000 ] - [ -0.0002785500000000, -0.0015556000000000, -0.0015278100000000 ] - [ 0.0001629600000000, -0.0001939200000000, -0.0000048800000000 ] - [ 0.0001756900000000, -0.0001199900000000, -0.0000693600000000 ] - [ 0.0001459300000000, -0.0000863600000000, -0.0000968500000000 ] - [ 0.0001714000000000, -0.0000823500000000, -0.0001039300000000 ] - [ 0.0001454900000000, -0.0001409800000000, -0.0001279700000000 ] - [ 0.0001818000000000, -0.0001621300000000, -0.0001721400000000 ] - [ -0.0002016300000000, -0.0009208200000000, -0.0009154500000000 ] - [ -0.0001629000000000, 0.0000376500000000, -0.0000793700000000 ] - [ 0.0002936100000000, -0.0036831800000000, 0.0039327800000000 ] - [ -0.0001735500000000, -0.0000256500000000, 0.0001923700000000 ] - [ -0.0001444200000000, 0.0001455500000000, -0.0001394100000000 ] - [ -0.0001458700000000, 0.0001230000000000, -0.0001112800000000 ] - [ -0.0001708200000000, 0.0000990500000000, -0.0001338300000000 ] - [ -0.0001830700000000, 0.0001024100000000, -0.0001415500000000 ] - [ 0.0007319400000000, 0.0009868800000000, 0.0007390900000000 ] - [ -0.0001885500000000, 0.0003652700000000, 0.0000628600000000 ] - [ 0.0000824000000000, -0.0001894300000000, 0.0001079200000000 ] - [ -0.0000701400000000, -0.0000100400000000, 0.0000856300000000 ] - [ -0.0001032400000000, 0.0001797500000000, -0.0001228500000000 ] - [ -0.0001442100000000, 0.0001957800000000, -0.0001477200000000 ] - [ -0.0001051700000000, 0.0001338800000000, -0.0001071000000000 ] - [ -0.0001257900000000, 0.0001271400000000, -0.0001511100000000 ] - [ 0.0000688100000000, -0.0012159700000000, 0.0006391600000000 ] - [ 0.0000044000000000, -0.0001764300000000, 0.0000394600000000 ] - [ -0.0000593700000000, -0.0044092400000000, -0.0053613800000000 ] - [ -0.0001934800000000, 0.0001084900000000, 0.0000574000000000 ] - [ 0.0001234700000000, -0.0002198400000000, -0.0001051000000000 ] - [ 0.0001059000000000, -0.0001685000000000, -0.0001211700000000 ] - [ 0.0001252500000000, -0.0001487200000000, -0.0001424400000000 ] - [ 0.0000854200000000, -0.0001405000000000, -0.0001038400000000 ] - [ 0.0004750400000000, -0.0011014900000000, 0.0000730900000000 ] - [ -0.0003838700000000, -0.0004463700000000, 0.0003450600000000 ] - [ -0.0053462900000000, -0.0043681800000000, -0.0000846600000000 ] - [ 0.0034596700000000, -0.0025875600000000, -0.0007074200000000 ] - [ -0.0000592600000000, -0.0001294600000000, 0.0000118000000000 ] - [ -0.0000576000000000, -0.0001273100000000, 0.0000056500000000 ] - [ -0.0000515700000000, -0.0001159200000000, 0.0000003300000000 ] - [ -0.0000519400000000, -0.0001096200000000, -0.0000035700000000 ] - [ 0.0001299100000000, 0.0000721800000000, 0.0000579500000000 ] - [ 0.0000555600000000, -0.0002682900000000, -0.0003227800000000 ] - [ 0.0001743200000000, 0.0001037200000000, 0.0001002600000000 ] - [ 0.0002050900000000, 0.0001280200000000, 0.0000310700000000 ] - [ 0.0001418900000000, 0.0001016100000000, 0.0000396600000000 ] - [ 0.0001682700000000, 0.0001207800000000, 0.0001382000000000 ] - [ 0.0000513600000000, 0.0000088600000000, 0.0000298600000000 ] - [ 0.0002058500000000, -0.0000448000000000, -0.0001709800000000 ] - [ 0.0000248800000000, 0.0000253800000000, -0.0001874500000000 ] - [ -0.0001316800000000, -0.0000451300000000, -0.0000387100000000 ] - [ -0.0001108300000000, -0.0003490600000000, 0.0002642500000000 ] - [ -0.0001666400000000, -0.0001608800000000, 0.0001445000000000 ] - [ 0.0000231800000000, 0.0000801500000000, -0.0000531300000000 ] - [ -0.0001075100000000, 0.0000006000000000, 0.0000152100000000 ] - [ -0.0001255800000000, -0.0003044400000000, -0.0000159800000000 ] - [ -0.0001783600000000, -0.0001258600000000, 0.0000614100000000 ] - [ -0.0002129300000000, 0.0012026800000000, -0.0002892200000000 ] - [ 0.0003122100000000, 0.0004096700000000, -0.0004202600000000 ] - [ -0.0297874000000000, -0.0364967700000000, -0.0295070700000000 ] - [ 0.0005241700000000, -0.0005180500000000, 0.0000046700000000 ] - [ -0.0000310800000000, 0.0000513200000000, 0.0001634500000000 ] - [ 0.0000181600000000, 0.0000045300000000, 0.0001882900000000 ] - [ -0.0000138700000000, -0.0000071800000000, 0.0001973900000000 ] - [ 0.0000474200000000, -0.0000629300000000, 0.0002011200000000 ] - [ -0.0005949400000000, 0.0007069600000000, 0.0011952800000000 ] - [ 0.0000459700000000, 0.0001708400000000, 0.0001494700000000 ] - [ -0.0008966000000000, 0.0001354200000000, -0.0000733500000000 ] - [ -0.0000930300000000, 0.0001474200000000, -0.0003155600000000 ] - [ -0.0001905800000000, -0.0001817600000000, 0.0000865500000000 ] - [ -0.0000436300000000, -0.0000856000000000, 0.0000815200000000 ] - [ 0.0000480800000000, 0.0001520900000000, 0.0004030500000000 ] - [ 0.0001218200000000, 0.0001948800000000, 0.0001993600000000 ] - [ -0.0000190300000000, 0.0003134800000000, -0.0001228900000000 ] - [ -0.0001689300000000, 0.0002502700000000, 0.0001283500000000 ] - [ 0.0118630300000000, -0.0105438100000000, 0.0100079300000000 ] - [ 0.0004060400000000, -0.0002513300000000, -0.0005433500000000 ] - [ -0.0000069000000000, 0.0000173400000000, 0.0000657600000000 ] - [ -0.0000031500000000, 0.0000179300000000, 0.0000505600000000 ] - [ -0.0000125200000000, -0.0000073800000000, 0.0000692000000000 ] - [ -0.0000074400000000, -0.0000047900000000, 0.0000619400000000 ] - [ -0.0000466900000000, 0.0001105000000000, 0.0000825200000000 ] - [ 0.0000031100000000, 0.0000326500000000, 0.0000283800000000 ] - [ 0.0000192400000000, -0.0000795500000000, 0.0001048300000000 ] - [ 0.0000302100000000, -0.0000674600000000, 0.0000414600000000 ] - [ 0.0001933400000000, 0.0002285900000000, -0.0002333300000000 ] - [ 0.0000656000000000, 0.0000579500000000, -0.0000086700000000 ] - [ -0.0005206500000000, -0.0002249700000000, 0.0002959500000000 ] - [ -0.0001533300000000, -0.0004174800000000, -0.0001430400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0430019000000000, -0.0227361400000000, -0.0529650600000000 ] - [ 0.0000538000000000, 0.0000729300000000, -0.0003287900000000 ] - [ -0.0001542300000000, 0.0001074800000000, -0.0002652900000000 ] - [ 0.0000845800000000, 0.0001546200000000, -0.0001752100000000 ] - [ 0.0001637600000000, 0.0002093100000000, 0.0002490400000000 ] - [ 0.0001833400000000, 0.0002116900000000, 0.0002505600000000 ] - [ 0.0001644000000000, 0.0002031900000000, 0.0002500900000000 ] - [ 0.0001952000000000, 0.0002007300000000, 0.0002628600000000 ] - [ -0.0006824900000000, 0.0003559400000000, 0.0005615200000000 ] - [ 0.0041344800000000, 0.0014247400000000, 0.0041761500000000 ] - [ 0.0001281100000000, -0.0000941100000000, -0.0001489700000000 ] - [ 0.0004044400000000, -0.0002563200000000, -0.0001950100000000 ] - [ 0.0000725200000000, -0.0000142600000000, 0.0001392100000000 ] - [ 0.0000760400000000, -0.0000249400000000, 0.0001163600000000 ] - [ 0.0001014100000000, 0.0000975200000000, 0.0001716600000000 ] - [ 0.0000640300000000, 0.0000400400000000, 0.0001376400000000 ] - [ -0.0001095600000000, 0.0009591600000000, 0.0005572100000000 ] - [ -0.0002008700000000, 0.0002156500000000, -0.0001479400000000 ] - [ 0.0013337000000000, -0.0048348400000000, 0.0041812000000000 ] - [ -0.0001405300000000, 0.0001380900000000, -0.0001948600000000 ] - [ -0.0001101800000000, -0.0000566600000000, 0.0001331000000000 ] - [ -0.0000821400000000, -0.0000925800000000, 0.0001718700000000 ] - [ -0.0001068800000000, 0.0000081900000000, 0.0001167100000000 ] - [ -0.0000402200000000, 0.0000173900000000, 0.0001423500000000 ] - [ 0.0044382700000000, 0.0009524000000000, 0.0032460300000000 ] - [ -0.0009632400000000, 0.0002716500000000, 0.0001206600000000 ] - [ -0.0001888100000000, 0.0003061100000000, -0.0002944200000000 ] - [ -0.0002027200000000, 0.0002883700000000, -0.0003779600000000 ] - [ 0.0000072400000000, 0.0000816300000000, 0.0001250700000000 ] - [ 0.0000530600000000, 0.0000580100000000, 0.0001592700000000 ] - [ -0.0000172600000000, 0.0001088000000000, 0.0001134900000000 ] - [ 0.0000705100000000, 0.0000574000000000, 0.0001645900000000 ] - [ 0.0001081800000000, -0.0008395900000000, 0.0001636100000000 ] - [ 0.0002804300000000, -0.0002392400000000, -0.0003670600000000 ] - [ 0.0004778700000000, 0.0052528100000000, 0.0040814000000000 ] - [ 0.0004234400000000, -0.0002630600000000, -0.0003358300000000 ] - [ -0.0000890400000000, -0.0001030000000000, 0.0002162700000000 ] - [ 0.0000080900000000, -0.0000950800000000, 0.0000984700000000 ] - [ -0.0000550400000000, -0.0000645100000000, 0.0001495900000000 ] - [ 0.0000002600000000, -0.0000992500000000, 0.0001295500000000 ] - [ 0.0000655300000000, -0.0001300600000000, -0.0002413000000000 ] - [ 0.0002021700000000, 0.0001327400000000, -0.0004443200000000 ] - [ -0.0004846600000000, -0.0002958900000000, -0.0004737000000000 ] - [ 0.0014943900000000, -0.0009306800000000, -0.0001307900000000 ] - [ -0.0001968600000000, -0.0001988000000000, 0.0002644800000000 ] - [ -0.0001622000000000, -0.0002039600000000, 0.0002431900000000 ] - [ -0.0001839600000000, -0.0002114300000000, 0.0002517700000000 ] - [ -0.0001598900000000, -0.0002127600000000, 0.0002432500000000 ] - [ 0.0001635600000000, 0.0001692600000000, 0.0001316600000000 ] - [ 0.0001825100000000, 0.0002413300000000, 0.0002716500000000 ] - [ 0.0000738100000000, 0.0000327900000000, 0.0000532200000000 ] - [ 0.0003747500000000, 0.0001409100000000, 0.0002464600000000 ] - [ 0.0001540000000000, -0.0000171300000000, 0.0001368100000000 ] - [ 0.0000961300000000, 0.0000254700000000, 0.0000612600000000 ] - [ 0.0005247800000000, 0.0003401500000000, 0.0002798900000000 ] - [ 0.0001759700000000, 0.0001590700000000, 0.0002445200000000 ] - [ -0.0002577600000000, -0.0000838500000000, 0.0002546200000000 ] - [ -0.0002271100000000, -0.0000947700000000, 0.0002665500000000 ] - [ -0.0001950600000000, -0.0006966000000000, 0.0007250900000000 ] - [ -0.0001429200000000, -0.0000682100000000, 0.0000555500000000 ] - [ -0.0003956000000000, -0.0003409300000000, 0.0002534800000000 ] - [ 0.0000655500000000, -0.0004908200000000, 0.0007348700000000 ] - [ -0.0002355200000000, 0.0000218300000000, 0.0002769600000000 ] - [ -0.0000667100000000, -0.0000013400000000, 0.0000599200000000 ] - [ 0.0002116400000000, -0.0001808400000000, 0.0009506800000000 ] - [ -0.0003601500000000, -0.0002668800000000, 0.0011702500000000 ] - [ 0.0268173000000000, 0.0275570700000000, 0.0307793600000000 ] - [ -0.0007264400000000, -0.0001921500000000, 0.0016218800000000 ] - [ 0.0000954700000000, -0.0000581000000000, -0.0006046000000000 ] - [ -0.0000816900000000, 0.0000485000000000, -0.0005733900000000 ] - [ 0.0000634600000000, -0.0000233900000000, -0.0005956300000000 ] - [ -0.0000655100000000, 0.0000366600000000, -0.0005969000000000 ] - [ 0.0007308900000000, -0.0009298800000000, -0.0009056200000000 ] - [ 0.0001054900000000, -0.0005493500000000, -0.0002211500000000 ] - [ -0.0018506500000000, 0.0008753200000000, -0.0009294500000000 ] - [ 0.0001199400000000, 0.0000463600000000, 0.0001310900000000 ] - [ 0.0002817600000000, 0.0003358300000000, -0.0004698500000000 ] - [ 0.0002421900000000, 0.0003835900000000, -0.0007035200000000 ] - [ 0.0000467300000000, -0.0001310400000000, -0.0006281900000000 ] - [ -0.0003799300000000, -0.0004353200000000, -0.0005698200000000 ] - [ 0.0000584200000000, -0.0001573700000000, 0.0002535500000000 ] - [ -0.0000498800000000, -0.0000106000000000, 0.0002125600000000 ] - [ 0.0068440300000000, -0.0057271900000000, 0.0051218800000000 ] - [ 0.0002046700000000, -0.0000379300000000, 0.0003576700000000 ] - [ -0.0000040900000000, 0.0000101700000000, -0.0001822600000000 ] - [ -0.0000083800000000, 0.0000051000000000, -0.0001929000000000 ] - [ -0.0000051300000000, 0.0000103400000000, -0.0001975800000000 ] - [ -0.0000097900000000, 0.0000032900000000, -0.0002041200000000 ] - [ -0.0000230700000000, 0.0000424600000000, -0.0002575200000000 ] - [ 0.0000192300000000, -0.0000301000000000, -0.0001123400000000 ] - [ -0.0000038900000000, 0.0000015500000000, -0.0002377800000000 ] - [ -0.0000036900000000, 0.0000318100000000, -0.0001693600000000 ] - [ 0.0000970200000000, -0.0000653900000000, 0.0001135600000000 ] - [ -0.0000631800000000, 0.0000080200000000, 0.0000808600000000 ] - [ 0.0004714100000000, 0.0002133800000000, -0.0004213700000000 ] - [ -0.0005211300000000, -0.0000805900000000, -0.0003742500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0426658600000000, 0.0217785700000000, 0.0528438500000000 ] - [ 0.0001069900000000, 0.0002069600000000, 0.0004495200000000 ] - [ 0.0003122400000000, 0.0001731500000000, 0.0003820200000000 ] - [ 0.0000542200000000, 0.0001336700000000, 0.0002780400000000 ] - [ -0.0000170100000000, 0.0000787800000000, -0.0001393400000000 ] - [ -0.0000374200000000, 0.0000760600000000, -0.0001416800000000 ] - [ -0.0000145800000000, 0.0000801200000000, -0.0001349900000000 ] - [ -0.0000417500000000, 0.0000763000000000, -0.0001462400000000 ] - [ 0.0009754600000000, -0.0005221400000000, -0.0006950500000000 ] - [ -0.0039221400000000, -0.0016099600000000, -0.0043421500000000 ] - [ 0.0001635000000000, -0.0000449800000000, 0.0000472000000000 ] - [ -0.0001269500000000, 0.0000997100000000, 0.0000767600000000 ] - [ 0.0002150600000000, -0.0001293800000000, -0.0002452300000000 ] - [ 0.0002098700000000, -0.0001223300000000, -0.0002270400000000 ] - [ 0.0001757900000000, -0.0002549900000000, -0.0002871900000000 ] - [ 0.0002178500000000, -0.0001902300000000, -0.0002466100000000 ] - [ -0.0001731900000000, -0.0008254700000000, -0.0006960900000000 ] - [ -0.0000900800000000, -0.0000794100000000, 0.0000471800000000 ] - [ -0.0016022100000000, 0.0050465000000000, -0.0043365400000000 ] - [ -0.0001345900000000, 0.0000203200000000, 0.0000747500000000 ] - [ -0.0001745500000000, 0.0002077000000000, -0.0002430100000000 ] - [ -0.0001941700000000, 0.0002481000000000, -0.0002886400000000 ] - [ -0.0001777500000000, 0.0001380600000000, -0.0002259300000000 ] - [ -0.0002476500000000, 0.0001282700000000, -0.0002493600000000 ] - [ -0.0044805100000000, -0.0006681700000000, -0.0032790300000000 ] - [ 0.0008072800000000, 0.0000183800000000, -0.0002157100000000 ] - [ 0.0000414300000000, -0.0000220100000000, 0.0001836700000000 ] - [ 0.0000455900000000, -0.0000103800000000, 0.0002597400000000 ] - [ -0.0001486800000000, 0.0002091300000000, -0.0002304900000000 ] - [ -0.0001993900000000, 0.0002279100000000, -0.0002683600000000 ] - [ -0.0001308900000000, 0.0001775700000000, -0.0002222600000000 ] - [ -0.0002092800000000, 0.0002373100000000, -0.0002662900000000 ] - [ 0.0000477100000000, 0.0005453500000000, -0.0002729900000000 ] - [ -0.0001342000000000, -0.0000443600000000, 0.0002564800000000 ] - [ -0.0003598200000000, -0.0054487400000000, -0.0041189900000000 ] - [ -0.0002685900000000, -0.0000203400000000, 0.0002208800000000 ] - [ 0.0002284000000000, -0.0001916500000000, -0.0003193600000000 ] - [ 0.0001387600000000, -0.0001914600000000, -0.0002056700000000 ] - [ 0.0002015500000000, -0.0002211400000000, -0.0002588400000000 ] - [ 0.0001402100000000, -0.0001898800000000, -0.0002333900000000 ] - [ -0.0002096800000000, -0.0001587100000000, 0.0003443600000000 ] - [ -0.0003570600000000, -0.0004094600000000, 0.0005603500000000 ] - [ 0.0003167000000000, 0.0000026000000000, 0.0005877800000000 ] - [ -0.0016268900000000, 0.0006496900000000, 0.0002359100000000 ] - [ 0.0000432900000000, -0.0000792700000000, -0.0001471200000000 ] - [ 0.0000128700000000, -0.0000787100000000, -0.0001293900000000 ] - [ 0.0000368100000000, -0.0000765900000000, -0.0001427900000000 ] - [ 0.0000136100000000, -0.0000742700000000, -0.0001340700000000 ] - [ 0.0001213600000000, -0.0000219400000000, -0.0000244200000000 ] - [ 0.0001117900000000, -0.0000995000000000, -0.0001700000000000 ] - [ 0.0002158300000000, 0.0001072400000000, 0.0000480100000000 ] - [ -0.0000901000000000, 0.0000058400000000, -0.0001383000000000 ] - [ 0.0001317800000000, 0.0001647900000000, -0.0000282300000000 ] - [ 0.0001825500000000, 0.0001333500000000, 0.0000574900000000 ] - [ -0.0002405600000000, -0.0001893900000000, -0.0001666800000000 ] - [ 0.0001103100000000, -0.0000220100000000, -0.0001405300000000 ] - [ -0.0000290900000000, -0.0000622100000000, -0.0001491100000000 ] - [ -0.0000614900000000, -0.0000445800000000, -0.0001700300000000 ] - [ -0.0001002800000000, 0.0005594100000000, -0.0006271600000000 ] - [ -0.0001420400000000, -0.0000789900000000, 0.0000520700000000 ] - [ 0.0001043500000000, 0.0002012400000000, -0.0001505400000000 ] - [ -0.0003453600000000, 0.0003425900000000, -0.0006213500000000 ] - [ -0.0000431400000000, -0.0001782200000000, -0.0001581500000000 ] - [ -0.0002175700000000, -0.0001476100000000, 0.0000483600000000 ] - [ -0.0002124800000000, 0.0001803000000000, -0.0009514100000000 ] - [ 0.0003630400000000, 0.0002688800000000, -0.0011682000000000 ] - [ -0.0259408000000000, -0.0267178800000000, -0.0303767800000000 ] - [ 0.0007121000000000, 0.0001808000000000, -0.0016142500000000 ] - [ -0.0000955400000000, 0.0000578700000000, 0.0006037400000000 ] - [ 0.0000814600000000, -0.0000477300000000, 0.0005711000000000 ] - [ -0.0000637700000000, 0.0000238600000000, 0.0005944300000000 ] - [ 0.0000659500000000, -0.0000372400000000, 0.0005960400000000 ] - [ -0.0007296000000000, 0.0009269900000000, 0.0009071900000000 ] - [ -0.0001080800000000, 0.0005544500000000, 0.0002226000000000 ] - [ 0.0018575900000000, -0.0008714400000000, 0.0009290400000000 ] - [ -0.0001184800000000, -0.0000457100000000, -0.0001328400000000 ] - [ -0.0002832300000000, -0.0003367700000000, 0.0004704800000000 ] - [ -0.0002424000000000, -0.0003840300000000, 0.0007035500000000 ] - [ -0.0000422600000000, 0.0001333500000000, 0.0006274100000000 ] - [ 0.0003779700000000, 0.0004353100000000, 0.0005713100000000 ] - [ -0.0000704800000000, 0.0001736700000000, -0.0002563400000000 ] - [ 0.0000355800000000, 0.0000250700000000, -0.0002137100000000 ] - [ -0.0072760200000000, 0.0060703700000000, -0.0052932100000000 ] - [ -0.0002201000000000, 0.0000540500000000, -0.0003600900000000 ] - [ -0.0000101200000000, 0.0000043300000000, 0.0001821200000000 ] - [ -0.0000054400000000, 0.0000087200000000, 0.0001924200000000 ] - [ -0.0000085900000000, 0.0000032700000000, 0.0001971200000000 ] - [ -0.0000041300000000, 0.0000100900000000, 0.0002036100000000 ] - [ 0.0000374500000000, -0.0000564000000000, 0.0002581600000000 ] - [ -0.0000052900000000, 0.0000168400000000, 0.0001122500000000 ] - [ 0.0000182000000000, -0.0000154800000000, 0.0002390000000000 ] - [ 0.0000171800000000, -0.0000460300000000, 0.0001700800000000 ] - [ -0.0000824100000000, 0.0000509100000000, -0.0001122700000000 ] - [ 0.0000773100000000, -0.0000209800000000, -0.0000821200000000 ] - [ -0.0004518900000000, -0.0002183300000000, 0.0004214400000000 ] - [ 0.0005268800000000, 0.0000527100000000, 0.0003680300000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005998200000000, 0.0003549800000000, 0.0002644100000000 ] - [ -0.0004216300000000, -0.0001639300000000, -0.0003060900000000 ] - [ 0.0304128000000000, 0.0299571900000000, 0.0260072900000000 ] - [ -0.0022698200000000, -0.0003814500000000, -0.0006687500000000 ] - [ 0.0002059300000000, 0.0001722400000000, 0.0001513600000000 ] - [ -0.0000416500000000, 0.0001226700000000, -0.0000273300000000 ] - [ 0.0001737400000000, 0.0001627000000000, 0.0001180200000000 ] - [ -0.0000357800000000, 0.0000946900000000, -0.0000077700000000 ] - [ -0.0000306300000000, -0.0004147100000000, 0.0004975200000000 ] - [ 0.0000002000000000, -0.0000419300000000, -0.0000968000000000 ] - [ -0.0005725300000000, 0.0007026500000000, 0.0008806800000000 ] - [ 0.0000082800000000, -0.0003138500000000, -0.0009301900000000 ] - [ 0.0002229800000000, -0.0003650000000000, -0.0004383900000000 ] - [ -0.0000539100000000, 0.0002275000000000, 0.0003793300000000 ] - [ 0.0003195500000000, -0.0002273200000000, -0.0003936700000000 ] - [ -0.0000046800000000, -0.0000272500000000, 0.0000798300000000 ] - [ -0.0008617600000000, 0.0008461200000000, -0.0009830400000000 ] - [ -0.0002736900000000, -0.0001692900000000, 0.0008235600000000 ] - [ -0.0003211900000000, -0.0002699000000000, -0.0006023300000000 ] - [ -0.0002901600000000, 0.0001037000000000, -0.0000080700000000 ] - [ 0.0000317700000000, -0.0000801200000000, 0.0002851100000000 ] - [ -0.0002929900000000, 0.0001216600000000, -0.0001905200000000 ] - [ -0.0000620000000000, -0.0002160700000000, 0.0003276700000000 ] - [ -0.0003360700000000, 0.0003759000000000, -0.0004894600000000 ] - [ 0.0004560100000000, -0.0000685100000000, 0.0001579400000000 ] - [ -0.0005683100000000, 0.0004548800000000, -0.0004150800000000 ] - [ 0.0307007500000000, -0.0305346900000000, 0.0267565800000000 ] - [ -0.0024101900000000, 0.0006703700000000, -0.0007766300000000 ] - [ 0.0000568600000000, 0.0001102000000000, 0.0000413000000000 ] - [ -0.0001906200000000, 0.0001596000000000, -0.0001379500000000 ] - [ 0.0000213600000000, 0.0001313300000000, 0.0000042400000000 ] - [ -0.0001845100000000, 0.0001926100000000, -0.0001189600000000 ] - [ 0.0304128000000000, -0.0299571900000000, -0.0260072900000000 ] - [ -0.0022698200000000, 0.0003814500000000, 0.0006687500000000 ] - [ 0.0005998200000000, -0.0003549800000000, -0.0002644100000000 ] - [ -0.0004216300000000, 0.0001639300000000, 0.0003060900000000 ] - [ 0.0001737400000000, -0.0001627000000000, -0.0001180200000000 ] - [ -0.0000357800000000, -0.0000946900000000, 0.0000077700000000 ] - [ 0.0002059300000000, -0.0001722400000000, -0.0001513600000000 ] - [ -0.0000416500000000, -0.0001226700000000, 0.0000273300000000 ] - [ 0.0307007500000000, 0.0305346900000000, -0.0267565800000000 ] - [ -0.0024101900000000, -0.0006703700000000, 0.0007766300000000 ] - [ 0.0004560100000000, 0.0000685100000000, -0.0001579400000000 ] - [ -0.0005683100000000, -0.0004548800000000, 0.0004150800000000 ] - [ 0.0000213600000000, -0.0001313300000000, -0.0000042400000000 ] - [ -0.0001845100000000, -0.0001926100000000, 0.0001189600000000 ] - [ 0.0000568600000000, -0.0001102000000000, -0.0000413000000000 ] - [ -0.0001906200000000, -0.0001596000000000, 0.0001379500000000 ] - [ 0.0003195500000000, 0.0002273200000000, 0.0003936700000000 ] - [ -0.0000046800000000, 0.0000272500000000, -0.0000798300000000 ] - [ 0.0002229800000000, 0.0003650000000000, 0.0004383900000000 ] - [ -0.0000539100000000, -0.0002275000000000, -0.0003793300000000 ] - [ -0.0005725300000000, -0.0007026500000000, -0.0008806800000000 ] - [ 0.0000082800000000, 0.0003138500000000, 0.0009301900000000 ] - [ -0.0000306300000000, 0.0004147100000000, -0.0004975200000000 ] - [ 0.0000002000000000, 0.0000419300000000, 0.0000968000000000 ] - [ -0.0000620000000000, 0.0002160700000000, -0.0003276700000000 ] - [ -0.0003360700000000, -0.0003759000000000, 0.0004894600000000 ] - [ 0.0000317700000000, 0.0000801200000000, -0.0002851100000000 ] - [ -0.0002929900000000, -0.0001216600000000, 0.0001905200000000 ] - [ -0.0003211900000000, 0.0002699000000000, 0.0006023300000000 ] - [ -0.0002901600000000, -0.0001037000000000, 0.0000080700000000 ] - [ -0.0008617600000000, -0.0008461200000000, 0.0009830400000000 ] - [ -0.0002736900000000, 0.0001692900000000, -0.0008235600000000 ] - [ -0.1324942300000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0071900200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0022639600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020570900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0003193800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003469100000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0004014000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003365600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0008067500000000, -0.0004328000000000, 0.0007817700000000 ] - [ -0.0000850800000000, 0.0004346000000000, -0.0017824000000000 ] - [ -0.0000807200000000, 0.0004326100000000, 0.0017844300000000 ] - [ 0.0008077100000000, -0.0004341200000000, -0.0007840900000000 ] - [ -0.0000807200000000, -0.0004326100000000, -0.0017844300000000 ] - [ 0.0008077100000000, 0.0004341200000000, 0.0007840900000000 ] - [ 0.0008067500000000, 0.0004328000000000, -0.0007817700000000 ] - [ -0.0000850800000000, -0.0004346000000000, 0.0017824000000000 ] - [ 0.0035096100000000, -0.0025667300000000, 0.0034166000000000 ] - [ 0.0034972300000000, -0.0025598600000000, -0.0034165400000000 ] - [ 0.0001519200000000, 0.0002776200000000, -0.0001197100000000 ] - [ 0.0001525600000000, 0.0002768000000000, 0.0001233800000000 ] - [ 0.0000225800000000, 0.0000661300000000, -0.0001249800000000 ] - [ 0.0000215700000000, 0.0000662900000000, 0.0001253600000000 ] - [ -0.0000090000000000, -0.0000247700000000, -0.0001473700000000 ] - [ -0.0000088200000000, -0.0000249200000000, 0.0001470300000000 ] - [ 0.0000225800000000, -0.0000661300000000, 0.0001249800000000 ] - [ 0.0000215700000000, -0.0000662900000000, -0.0001253600000000 ] - [ -0.0000090000000000, 0.0000247700000000, 0.0001473700000000 ] - [ -0.0000088200000000, 0.0000249200000000, -0.0001470300000000 ] - [ 0.0035096100000000, 0.0025667300000000, -0.0034166000000000 ] - [ 0.0034972300000000, 0.0025598600000000, 0.0034165400000000 ] - [ 0.0001519200000000, -0.0002776200000000, 0.0001197100000000 ] - [ 0.0001525600000000, -0.0002768000000000, -0.0001233800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001184600000000, -0.0010382500000000, -0.0001270900000000 ] - [ -0.0000604800000000, -0.0002477100000000, -0.0002132100000000 ] - [ 0.0269931000000000, 0.0366551400000000, 0.0267526200000000 ] - [ -0.0006010800000000, 0.0006701400000000, -0.0001339900000000 ] - [ 0.0000133600000000, 0.0001047200000000, -0.0000026100000000 ] - [ 0.0001119100000000, 0.0001566500000000, 0.0001042800000000 ] - [ 0.0000400800000000, 0.0001662300000000, 0.0000306900000000 ] - [ 0.0001159700000000, 0.0002188500000000, 0.0000920800000000 ] - [ 0.0002110500000000, -0.0004610900000000, 0.0000502700000000 ] - [ 0.0000670000000000, -0.0000864800000000, 0.0000682100000000 ] - [ -0.0004507700000000, 0.0004428800000000, 0.0006803300000000 ] - [ -0.0007345200000000, -0.0008223200000000, -0.0019095000000000 ] - [ 0.0001176500000000, 0.0001162400000000, 0.0001875900000000 ] - [ 0.0002817600000000, -0.0003808800000000, -0.0004349600000000 ] - [ -0.0000315900000000, 0.0000262400000000, 0.0002260400000000 ] - [ 0.0002050600000000, -0.0000488700000000, -0.0000072700000000 ] - [ -0.0007669900000000, 0.0005785200000000, -0.0007830000000000 ] - [ -0.0010533900000000, -0.0006815800000000, 0.0017989900000000 ] - [ -0.0001111500000000, -0.0003281700000000, -0.0001581800000000 ] - [ -0.0002547200000000, 0.0000481700000000, -0.0001729000000000 ] - [ -0.0003511100000000, 0.0001660800000000, -0.0003361600000000 ] - [ -0.0001124100000000, 0.0000891100000000, -0.0001013200000000 ] - [ -0.0002004700000000, 0.0002548100000000, -0.0002969400000000 ] - [ -0.0000383200000000, -0.0002405800000000, 0.0003242200000000 ] - [ 0.0001184600000000, -0.0010382500000000, 0.0001270900000000 ] - [ 0.0000604800000000, -0.0002477100000000, 0.0002132100000000 ] - [ -0.0269931000000000, 0.0366551400000000, -0.0267526200000000 ] - [ 0.0006010800000000, 0.0006701400000000, 0.0001339900000000 ] - [ -0.0000133600000000, 0.0001047200000000, 0.0000026100000000 ] - [ -0.0001119100000000, 0.0001566500000000, -0.0001042800000000 ] - [ -0.0000400800000000, 0.0001662300000000, -0.0000306900000000 ] - [ -0.0001159700000000, 0.0002188500000000, -0.0000920800000000 ] - [ -0.0277438600000000, 0.0367863600000000, 0.0275232000000000 ] - [ 0.0007334200000000, 0.0003505000000000, -0.0002405700000000 ] - [ 0.0002570400000000, -0.0013549100000000, -0.0002354500000000 ] - [ 0.0001949900000000, -0.0005709400000000, -0.0003203800000000 ] - [ 0.0000982800000000, -0.0001518900000000, -0.0000778900000000 ] - [ 0.0000249100000000, -0.0001009600000000, -0.0000177600000000 ] - [ 0.0001258100000000, -0.0002143100000000, -0.0001113200000000 ] - [ 0.0000289400000000, -0.0001655800000000, -0.0000084300000000 ] - [ 0.0277438600000000, 0.0367863600000000, -0.0275232000000000 ] - [ -0.0007334200000000, 0.0003505000000000, 0.0002405700000000 ] - [ -0.0002570400000000, -0.0013549100000000, 0.0002354500000000 ] - [ -0.0001949900000000, -0.0005709400000000, 0.0003203800000000 ] - [ -0.0000982800000000, -0.0001518900000000, 0.0000778900000000 ] - [ -0.0000249100000000, -0.0001009600000000, 0.0000177600000000 ] - [ -0.0001258100000000, -0.0002143100000000, 0.0001113200000000 ] - [ -0.0000289400000000, -0.0001655800000000, 0.0000084300000000 ] - [ 0.0003511100000000, 0.0001660800000000, 0.0003361600000000 ] - [ 0.0001124100000000, 0.0000891100000000, 0.0001013200000000 ] - [ 0.0002004700000000, 0.0002548100000000, 0.0002969400000000 ] - [ 0.0000383200000000, -0.0002405800000000, -0.0003242200000000 ] - [ 0.0007669900000000, 0.0005785200000000, 0.0007830000000000 ] - [ 0.0010533900000000, -0.0006815800000000, -0.0017989900000000 ] - [ 0.0001111500000000, -0.0003281700000000, 0.0001581800000000 ] - [ 0.0002547200000000, 0.0000481700000000, 0.0001729000000000 ] - [ -0.0001176500000000, 0.0001162400000000, -0.0001875900000000 ] - [ -0.0002817600000000, -0.0003808800000000, 0.0004349600000000 ] - [ 0.0000315900000000, 0.0000262400000000, -0.0002260400000000 ] - [ -0.0002050600000000, -0.0000488700000000, 0.0000072700000000 ] - [ -0.0002110500000000, -0.0004610900000000, -0.0000502700000000 ] - [ -0.0000670000000000, -0.0000864800000000, -0.0000682100000000 ] - [ 0.0004507700000000, 0.0004428800000000, -0.0006803300000000 ] - [ 0.0007345200000000, -0.0008223200000000, 0.0019095000000000 ] - [ 0.0000000000000000, -0.1360915800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005518400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0043160300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011666500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000530000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002144700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002376600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0001151400000000, 0.0000000000000000 ] - [ 0.0005101700000000, -0.0000815500000000, 0.0001223300000000 ] - [ -0.0005105200000000, 0.0008048400000000, -0.0016362500000000 ] - [ -0.0005099800000000, 0.0008057300000000, 0.0016386400000000 ] - [ 0.0005101100000000, -0.0000812000000000, -0.0001248700000000 ] - [ 0.0005105200000000, 0.0008048400000000, 0.0016362500000000 ] - [ -0.0005101700000000, -0.0000815500000000, -0.0001223300000000 ] - [ -0.0005101100000000, -0.0000812000000000, 0.0001248700000000 ] - [ 0.0005099800000000, 0.0008057300000000, -0.0016386400000000 ] - [ 0.0035456500000000, -0.0037369000000000, 0.0029967400000000 ] - [ 0.0035416500000000, -0.0037447400000000, -0.0029905600000000 ] - [ -0.0003605100000000, 0.0006074900000000, -0.0004660700000000 ] - [ -0.0003555500000000, 0.0006045400000000, 0.0004660200000000 ] - [ -0.0000384900000000, -0.0000989500000000, 0.0000809200000000 ] - [ -0.0000383600000000, -0.0000989200000000, -0.0000805700000000 ] - [ 0.0000101600000000, 0.0000657200000000, 0.0001101600000000 ] - [ 0.0000097400000000, 0.0000658100000000, -0.0001093000000000 ] - [ 0.0000383600000000, -0.0000989200000000, 0.0000805700000000 ] - [ 0.0000384900000000, -0.0000989500000000, -0.0000809200000000 ] - [ -0.0000097400000000, 0.0000658100000000, 0.0001093000000000 ] - [ -0.0000101600000000, 0.0000657200000000, -0.0001101600000000 ] - [ -0.0035416500000000, -0.0037447400000000, 0.0029905600000000 ] - [ -0.0035456500000000, -0.0037369000000000, -0.0029967400000000 ] - [ 0.0003555500000000, 0.0006045400000000, -0.0004660200000000 ] - [ 0.0003605100000000, 0.0006074900000000, 0.0004660700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0005037300000000, 0.0004342400000000, 0.0010110000000000 ] - [ 0.0005963600000000, 0.0005628300000000, 0.0012298300000000 ] - [ 0.0260136000000000, 0.0296894700000000, 0.0304401400000000 ] - [ 0.0014510700000000, 0.0001411600000000, 0.0016807300000000 ] - [ -0.0002369000000000, -0.0000178800000000, -0.0005472900000000 ] - [ -0.0002283300000000, -0.0000426900000000, -0.0005131500000000 ] - [ -0.0002323800000000, -0.0000510300000000, -0.0005357200000000 ] - [ -0.0002272900000000, -0.0000551900000000, -0.0005370300000000 ] - [ 0.0002936600000000, 0.0002027900000000, -0.0002826700000000 ] - [ -0.0001678600000000, 0.0002607900000000, 0.0000721000000000 ] - [ 0.0013345700000000, -0.0014311900000000, -0.0009662300000000 ] - [ 0.0000723000000000, -0.0004517900000000, -0.0009938500000000 ] - [ 0.0002269400000000, -0.0006602600000000, -0.0007614400000000 ] - [ 0.0003454200000000, -0.0004629600000000, -0.0006275500000000 ] - [ 0.0002334400000000, -0.0001831700000000, -0.0005291100000000 ] - [ 0.0005507900000000, -0.0002106100000000, -0.0006883500000000 ] - [ -0.0013345700000000, 0.0014311900000000, -0.0009662300000000 ] - [ -0.0000723000000000, 0.0004517900000000, -0.0009938500000000 ] - [ -0.0002936600000000, -0.0002027900000000, -0.0002826700000000 ] - [ 0.0001678600000000, -0.0002607900000000, 0.0000721000000000 ] - [ -0.0002334400000000, 0.0001831700000000, -0.0005291100000000 ] - [ -0.0005507900000000, 0.0002106100000000, -0.0006883500000000 ] - [ -0.0002269400000000, 0.0006602600000000, -0.0007614400000000 ] - [ -0.0003454200000000, 0.0004629600000000, -0.0006275500000000 ] - [ 0.0003501400000000, -0.0001416300000000, 0.0008923500000000 ] - [ 0.0004438700000000, -0.0002684400000000, 0.0011105600000000 ] - [ 0.0267028700000000, -0.0302399200000000, 0.0307202100000000 ] - [ 0.0012981200000000, 0.0001481600000000, 0.0015620600000000 ] - [ -0.0003890000000000, 0.0003110100000000, -0.0006634000000000 ] - [ -0.0003828000000000, 0.0003376300000000, -0.0006331500000000 ] - [ -0.0003894600000000, 0.0003456900000000, -0.0006574900000000 ] - [ -0.0003845300000000, 0.0003492400000000, -0.0006590000000000 ] - [ -0.0267028700000000, 0.0302399200000000, 0.0307202100000000 ] - [ -0.0012981200000000, -0.0001481600000000, 0.0015620600000000 ] - [ -0.0003501400000000, 0.0001416300000000, 0.0008923500000000 ] - [ -0.0004438700000000, 0.0002684400000000, 0.0011105600000000 ] - [ 0.0003894600000000, -0.0003456900000000, -0.0006574900000000 ] - [ 0.0003845300000000, -0.0003492400000000, -0.0006590000000000 ] - [ 0.0003890000000000, -0.0003110100000000, -0.0006634000000000 ] - [ 0.0003828000000000, -0.0003376300000000, -0.0006331500000000 ] - [ -0.0260136000000000, -0.0296894700000000, 0.0304401400000000 ] - [ -0.0014510700000000, -0.0001411600000000, 0.0016807300000000 ] - [ -0.0005037300000000, -0.0004342400000000, 0.0010110000000000 ] - [ -0.0005963600000000, -0.0005628300000000, 0.0012298300000000 ] - [ 0.0002323800000000, 0.0000510300000000, -0.0005357200000000 ] - [ 0.0002272900000000, 0.0000551900000000, -0.0005370300000000 ] - [ 0.0002369000000000, 0.0000178800000000, -0.0005472900000000 ] - [ 0.0002283300000000, 0.0000426900000000, -0.0005131500000000 ] - [ 0.0000583300000000, -0.0000267200000000, -0.0004103300000000 ] - [ -0.0002558200000000, -0.0000541700000000, -0.0005671100000000 ] - [ 0.0000680900000000, -0.0005063600000000, -0.0006433700000000 ] - [ -0.0000512500000000, -0.0003101900000000, -0.0005120100000000 ] - [ -0.0010468100000000, -0.0012798500000000, -0.0008505200000000 ] - [ 0.0002143300000000, -0.0002946700000000, -0.0008689300000000 ] - [ 0.0000002400000000, 0.0003559800000000, -0.0001612100000000 ] - [ 0.0004651700000000, 0.0004173800000000, 0.0001915100000000 ] - [ -0.0000680900000000, 0.0005063600000000, -0.0006433700000000 ] - [ 0.0000512500000000, 0.0003101900000000, -0.0005120100000000 ] - [ -0.0000583300000000, 0.0000267200000000, -0.0004103300000000 ] - [ 0.0002558200000000, 0.0000541700000000, -0.0005671100000000 ] - [ -0.0000002400000000, -0.0003559800000000, -0.0001612100000000 ] - [ -0.0004651700000000, -0.0004173800000000, 0.0001915100000000 ] - [ 0.0010468100000000, 0.0012798500000000, -0.0008505200000000 ] - [ -0.0002143300000000, 0.0002946700000000, -0.0008689300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1324750900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0049262900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0034482000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040736000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018323800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0018103700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017876000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0017302200000000 ] - [ 0.0016337500000000, -0.0017788500000000, 0.0017906000000000 ] - [ 0.0001230000000000, -0.0007823100000000, 0.0017962000000000 ] - [ -0.0001230000000000, 0.0007823100000000, 0.0017962000000000 ] - [ -0.0016337500000000, 0.0017788500000000, 0.0017906000000000 ] - [ 0.0001246400000000, 0.0007836800000000, 0.0017897400000000 ] - [ 0.0016420400000000, 0.0017879000000000, 0.0017955900000000 ] - [ -0.0016420400000000, -0.0017879000000000, 0.0017955900000000 ] - [ -0.0001246400000000, -0.0007836800000000, 0.0017897400000000 ] - [ 0.0037108000000000, -0.0025754300000000, 0.0025323600000000 ] - [ -0.0037108000000000, 0.0025754300000000, 0.0025323600000000 ] - [ 0.0000532000000000, 0.0002496700000000, -0.0004850600000000 ] - [ -0.0000532000000000, -0.0002496700000000, -0.0004850600000000 ] - [ -0.0000178900000000, -0.0000089800000000, 0.0006121600000000 ] - [ 0.0000178900000000, 0.0000089800000000, 0.0006121600000000 ] - [ -0.0000220200000000, -0.0000365900000000, 0.0005521400000000 ] - [ 0.0000220200000000, 0.0000365900000000, 0.0005521400000000 ] - [ 0.0000177200000000, -0.0000085600000000, 0.0006121200000000 ] - [ -0.0000177200000000, 0.0000085600000000, 0.0006121200000000 ] - [ 0.0000225000000000, -0.0000369700000000, 0.0005526800000000 ] - [ -0.0000225000000000, 0.0000369700000000, 0.0005526800000000 ] - [ -0.0037072000000000, -0.0025674100000000, 0.0025203100000000 ] - [ 0.0037072000000000, 0.0025674100000000, 0.0025203100000000 ] - [ -0.0000551200000000, 0.0002484600000000, -0.0004891400000000 ] - [ 0.0000551200000000, -0.0002484600000000, -0.0004891400000000 ]- atom: 81 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000571400000000, 0.0001564300000000, 0.0001220000000000 ] - [ -0.0000506800000000, 0.0003010400000000, 0.0000118200000000 ] - [ 0.0067160400000000, -0.0121833400000000, 0.0073381400000000 ] - [ -0.0006570800000000, -0.0002742600000000, 0.0002659500000000 ] - [ 0.0000667100000000, 0.0001468500000000, 0.0000532300000000 ] - [ 0.0000602100000000, 0.0001458000000000, 0.0000461300000000 ] - [ 0.0000596400000000, 0.0001510400000000, 0.0000514200000000 ] - [ 0.0000584700000000, 0.0001468800000000, 0.0000475000000000 ] - [ -0.0001062500000000, -0.0000248700000000, -0.0000371500000000 ] - [ 0.0003916800000000, -0.0002501800000000, -0.0000073900000000 ] - [ -0.0001671300000000, 0.0001486600000000, 0.0001135300000000 ] - [ 0.0106966800000000, 0.0070954200000000, 0.0056927000000000 ] - [ 0.0001323400000000, -0.0000686100000000, -0.0000454500000000 ] - [ 0.0001500700000000, -0.0000631700000000, -0.0000478700000000 ] - [ 0.0001309200000000, -0.0000728100000000, -0.0000525200000000 ] - [ 0.0001533800000000, -0.0000630000000000, -0.0000528500000000 ] - [ 0.0106046100000000, 0.0075968100000000, -0.0061064300000000 ] - [ -0.0004519300000000, 0.0002918600000000, -0.0002176300000000 ] - [ 0.0001197700000000, -0.0001157500000000, -0.0000992800000000 ] - [ -0.0003887900000000, 0.0001227100000000, -0.0000714900000000 ] - [ -0.0001356600000000, 0.0000717300000000, -0.0000445900000000 ] - [ -0.0001621500000000, 0.0000647400000000, -0.0000477700000000 ] - [ -0.0001369600000000, 0.0000748100000000, -0.0000527000000000 ] - [ -0.0001660900000000, 0.0000623000000000, -0.0000502800000000 ] - [ -0.0001622800000000, 0.0002037700000000, -0.0001208800000000 ] - [ -0.0000231600000000, 0.0003275500000000, 0.0000416900000000 ] - [ -0.0007063200000000, -0.0000135600000000, -0.0005804500000000 ] - [ 0.0001247600000000, -0.0003908200000000, 0.0004118100000000 ] - [ -0.0000711100000000, 0.0001406500000000, -0.0000412300000000 ] - [ -0.0000799600000000, 0.0000895800000000, -0.0000848900000000 ] - [ -0.0000874200000000, 0.0001713700000000, -0.0000581100000000 ] - [ -0.0000819100000000, 0.0001593100000000, -0.0000596300000000 ] - [ 0.0002735900000000, -0.0006751100000000, -0.0005142500000000 ] - [ -0.0005594800000000, -0.0003025500000000, 0.0004708900000000 ] - [ 0.0001119500000000, 0.0000398600000000, -0.0001391200000000 ] - [ -0.0000244300000000, -0.0000845100000000, 0.0000197000000000 ] - [ 0.0000501900000000, -0.0001339000000000, -0.0000368000000000 ] - [ 0.0000425000000000, -0.0001252400000000, -0.0000381800000000 ] - [ 0.0000650000000000, -0.0001981400000000, -0.0000241500000000 ] - [ 0.0000690100000000, -0.0001499400000000, -0.0000656700000000 ] - [ -0.0007929500000000, -0.0005610000000000, -0.0001559700000000 ] - [ 0.0062682300000000, -0.0120065000000000, -0.0067877100000000 ] - [ -0.0001972900000000, 0.0000183500000000, 0.0000976900000000 ] - [ -0.0000928000000000, -0.0001274100000000, -0.0000073900000000 ] - [ -0.0000759900000000, -0.0001428000000000, 0.0000517800000000 ] - [ -0.0000748400000000, -0.0001399900000000, 0.0000491700000000 ] - [ -0.0000704500000000, -0.0001534100000000, 0.0000488800000000 ] - [ -0.0000719700000000, -0.0001473300000000, 0.0000480900000000 ] - [ -0.0000920000000000, 0.0000547400000000, -0.0000108900000000 ] - [ 0.0003569200000000, -0.0000323000000000, 0.0002566200000000 ] - [ 0.0000724600000000, 0.0000818700000000, 0.0000648600000000 ] - [ 0.0005430000000000, -0.0000120600000000, -0.0000156600000000 ] - [ 0.0000207500000000, 0.0000661700000000, 0.0001032900000000 ] - [ 0.0002065700000000, 0.0001046800000000, 0.0000630600000000 ] - [ 0.0001014900000000, 0.0000602900000000, 0.0000280700000000 ] - [ 0.0001974900000000, 0.0000963900000000, 0.0000867100000000 ] - [ 0.0002618200000000, -0.0001530600000000, 0.0001171000000000 ] - [ -0.0002147800000000, -0.0000585500000000, 0.0000366800000000 ] - [ 0.0000751600000000, -0.0001614500000000, -0.0001753300000000 ] - [ -0.0003866900000000, -0.0000767100000000, 0.0001045000000000 ] - [ -0.0000882200000000, -0.0000369000000000, 0.0000103900000000 ] - [ -0.0001888900000000, -0.0000776800000000, 0.0000749600000000 ] - [ -0.0000737600000000, -0.0000410100000000, 0.0000443400000000 ] - [ -0.0002657700000000, -0.0000801200000000, 0.0000043100000000 ] - [ 0.0035078500000000, 0.0035528900000000, 0.0037123400000000 ] - [ 0.0034920000000000, 0.0035483600000000, -0.0037064800000000 ] - [ 0.0001511600000000, -0.0003520500000000, 0.0000501800000000 ] - [ 0.0001476100000000, -0.0003505300000000, -0.0000576600000000 ] - [ 0.0000184700000000, -0.0000312700000000, -0.0000178100000000 ] - [ 0.0000193100000000, -0.0000314300000000, 0.0000184400000000 ] - [ -0.0000129000000000, 0.0000164700000000, -0.0000216700000000 ] - [ -0.0000114200000000, 0.0000170600000000, 0.0000236500000000 ] - [ -0.0037503300000000, 0.0025766400000000, -0.0025766000000000 ] - [ 0.0006030500000000, -0.0002677300000000, 0.0002503900000000 ] - [ -0.0037407800000000, 0.0025636700000000, 0.0025662100000000 ] - [ 0.0006041400000000, -0.0002727500000000, -0.0002476500000000 ] - [ -0.0001038400000000, -0.0000600500000000, -0.0000080600000000 ] - [ 0.0000624900000000, 0.0000312100000000, -0.0000367000000000 ] - [ -0.0001016000000000, -0.0000583900000000, 0.0000098800000000 ] - [ 0.0000626000000000, 0.0000321700000000, 0.0000369700000000 ] - [ -0.0331162100000000, 0.0000085700000000, -0.0001172100000000 ] - [ 0.0008387900000000, 0.0000118200000000, -0.0000060800000000 ] - [ -0.0001962300000000, 0.0000017100000000, -0.0000011800000000 ] - [ 0.0002744200000000, 0.0000069000000000, -0.0000001600000000 ] - [ -0.0000254700000000, 0.0000066400000000, 0.0000004600000000 ] - [ -0.0000059600000000, 0.0000102600000000, -0.0000000100000000 ] - [ -0.0000178500000000, 0.0000037200000000, 0.0000002400000000 ] - [ -0.0000094400000000, 0.0000067800000000, 0.0000000700000000 ] - [ -0.0000735300000000, -0.0000076100000000, 0.0000000400000000 ] - [ 0.0000906900000000, -0.0001247200000000, -0.0000004300000000 ] - [ -0.0000674600000000, 0.0001564600000000, 0.0000009900000000 ] - [ 0.0000194300000000, -0.0000064300000000, 0.0000002600000000 ] - [ -0.0001815200000000, -0.0000081700000000, 0.0000002500000000 ] - [ 0.0003469700000000, 0.0001570500000000, -0.0000001100000000 ] - [ -0.0002418500000000, -0.0001242700000000, 0.0000001000000000 ] - [ 0.0000840700000000, -0.0000066200000000, 0.0000000600000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0003234500000000, 0.0002791400000000, 0.0003088700000000 ] - [ 0.0001641100000000, 0.0000308600000000, 0.0002670300000000 ] - [ 0.0076229400000000, -0.0102218300000000, 0.0053376100000000 ] - [ 0.0005760500000000, 0.0007006400000000, 0.0004138600000000 ] - [ -0.0000052800000000, 0.0000912400000000, -0.0001288200000000 ] - [ -0.0000423700000000, 0.0001031500000000, -0.0001371200000000 ] - [ -0.0000146600000000, 0.0000849100000000, -0.0001430400000000 ] - [ -0.0000468400000000, 0.0000926800000000, -0.0001494100000000 ] - [ 0.0002817200000000, 0.0000164200000000, 0.0001503000000000 ] - [ -0.0003898700000000, 0.0004366700000000, 0.0002940100000000 ] - [ 0.0000348500000000, 0.0001748600000000, 0.0001929500000000 ] - [ 0.0101784900000000, 0.0070877300000000, 0.0050682700000000 ] - [ 0.0002042500000000, -0.0001923300000000, -0.0002560700000000 ] - [ 0.0002211900000000, -0.0001951900000000, -0.0002665500000000 ] - [ 0.0002213000000000, -0.0001509100000000, -0.0002446400000000 ] - [ 0.0002258700000000, -0.0001627900000000, -0.0002596600000000 ] - [ -0.0101784900000000, -0.0070877300000000, 0.0050682700000000 ] - [ -0.0000348500000000, -0.0001748600000000, 0.0001929500000000 ] - [ 0.0003898700000000, -0.0004366700000000, 0.0002940100000000 ] - [ -0.0002817200000000, -0.0000164200000000, 0.0001503000000000 ] - [ -0.0002258700000000, 0.0001627900000000, -0.0002596600000000 ] - [ -0.0002213000000000, 0.0001509100000000, -0.0002446400000000 ] - [ -0.0002211900000000, 0.0001951900000000, -0.0002665500000000 ] - [ -0.0002042500000000, 0.0001923300000000, -0.0002560700000000 ] - [ -0.0000266000000000, 0.0001475400000000, 0.0000162000000000 ] - [ -0.0000044700000000, -0.0000817400000000, 0.0000484000000000 ] - [ -0.0004454900000000, 0.0000127400000000, -0.0004365200000000 ] - [ 0.0002540100000000, 0.0004534200000000, -0.0004792100000000 ] - [ -0.0000967700000000, 0.0001806000000000, -0.0001765500000000 ] - [ -0.0002576100000000, 0.0002373400000000, -0.0003212700000000 ] - [ -0.0001145000000000, 0.0001982000000000, -0.0002330400000000 ] - [ -0.0002392500000000, 0.0002565300000000, -0.0003035200000000 ] - [ -0.0002540100000000, -0.0004534200000000, -0.0004792100000000 ] - [ 0.0004454900000000, -0.0000127400000000, -0.0004365200000000 ] - [ 0.0000044700000000, 0.0000817400000000, 0.0000484000000000 ] - [ 0.0000266000000000, -0.0001475400000000, 0.0000162000000000 ] - [ 0.0002392500000000, -0.0002565300000000, -0.0003035200000000 ] - [ 0.0001145000000000, -0.0001982000000000, -0.0002330400000000 ] - [ 0.0002576100000000, -0.0002373400000000, -0.0003212700000000 ] - [ 0.0000967700000000, -0.0001806000000000, -0.0001765500000000 ] - [ -0.0005760500000000, -0.0007006400000000, 0.0004138600000000 ] - [ -0.0076229400000000, 0.0102218300000000, 0.0053376100000000 ] - [ -0.0001641100000000, -0.0000308600000000, 0.0002670300000000 ] - [ -0.0003234500000000, -0.0002791400000000, 0.0003088700000000 ] - [ 0.0000468400000000, -0.0000926800000000, -0.0001494100000000 ] - [ 0.0000146600000000, -0.0000849100000000, -0.0001430400000000 ] - [ 0.0000423700000000, -0.0001031500000000, -0.0001371200000000 ] - [ 0.0000052800000000, -0.0000912400000000, -0.0001288200000000 ] - [ 0.0003902800000000, 0.0001452600000000, 0.0001672800000000 ] - [ -0.0001455900000000, 0.0004062500000000, -0.0003714500000000 ] - [ 0.0001606700000000, 0.0001223100000000, 0.0001378800000000 ] - [ 0.0002997500000000, -0.0002965300000000, -0.0003159000000000 ] - [ 0.0000721900000000, -0.0001105400000000, -0.0002036200000000 ] - [ 0.0000531800000000, -0.0000906100000000, -0.0001832900000000 ] - [ 0.0001262800000000, 0.0000535500000000, -0.0000573300000000 ] - [ 0.0001101900000000, 0.0000356400000000, -0.0001124200000000 ] - [ -0.0002997500000000, 0.0002965300000000, -0.0003159000000000 ] - [ -0.0001606700000000, -0.0001223100000000, 0.0001378800000000 ] - [ 0.0001455900000000, -0.0004062500000000, -0.0003714500000000 ] - [ -0.0003902800000000, -0.0001452600000000, 0.0001672800000000 ] - [ -0.0001101900000000, -0.0000356400000000, -0.0001124200000000 ] - [ -0.0001262800000000, -0.0000535500000000, -0.0000573300000000 ] - [ -0.0000531800000000, 0.0000906100000000, -0.0001832900000000 ] - [ -0.0000721900000000, 0.0001105400000000, -0.0002036200000000 ] - [ 0.0034174400000000, 0.0029935700000000, 0.0025244100000000 ] - [ -0.0034174400000000, -0.0029935700000000, 0.0025244100000000 ] - [ -0.0001199600000000, -0.0004664000000000, -0.0004931300000000 ] - [ 0.0001199600000000, 0.0004664000000000, -0.0004931300000000 ] - [ -0.0001247800000000, 0.0000802500000000, 0.0006080200000000 ] - [ 0.0001247800000000, -0.0000802500000000, 0.0006080200000000 ] - [ -0.0001480200000000, 0.0001098200000000, 0.0005482300000000 ] - [ 0.0001480200000000, -0.0001098200000000, 0.0005482300000000 ] - [ 0.0029941600000000, -0.0034154300000000, 0.0025207400000000 ] - [ -0.0004670600000000, 0.0001218400000000, -0.0004897600000000 ] - [ -0.0029941600000000, 0.0034154300000000, 0.0025207400000000 ] - [ 0.0004670600000000, -0.0001218400000000, -0.0004897600000000 ] - [ 0.0000800200000000, 0.0001249200000000, 0.0006083400000000 ] - [ 0.0001104000000000, 0.0001471200000000, 0.0005483200000000 ] - [ -0.0000800200000000, -0.0001249200000000, 0.0006083400000000 ] - [ -0.0001104000000000, -0.0001471200000000, 0.0005483200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0293817300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003875000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003879200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005438200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003054900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001853700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001856500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001752200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004956500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001178400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002700500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000401100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005014400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002703100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001176400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000394700000000 ]