# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/55531ffa-b115-4af5-af11-18b4edf4647f/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 RbGaH2 / Pnma (62) / materials id 974682](https://mdr.nims.go.jp/datasets/ea2159e7-0518-402f-97ee-63e0e9da15c1) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.379985910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.462532900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.194485480000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.623901510000000, 0.750000000000000, 0.671873690000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.123901510000000, 0.750000000000000, 0.828126310000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.876098490000000, 0.250000000000000, 0.171873690000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.376098490000000, 0.250000000000000, 0.328126310000000 ] mass: 85.467800 - symbol: Ga # 5 coordinates: [ 0.937489220000000, 0.250000000000000, 0.535397320000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.437489220000000, 0.250000000000000, 0.964602680000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.562510780000000, 0.750000000000000, 0.035397320000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.062510780000000, 0.750000000000000, 0.464602680000000 ] mass: 69.723000 - symbol: H # 9 coordinates: [ 0.277688450000000, 0.750000000000000, 0.519669000000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.897604500000000, 0.250000000000000, 0.711975450000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.397604500000000, 0.250000000000000, 0.788024550000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.777688450000000, 0.750000000000000, 0.980331000000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.222311550000000, 0.250000000000000, 0.019669000000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.602395500000000, 0.750000000000000, 0.211975450000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.102395500000000, 0.750000000000000, 0.288024550000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.722311550000000, 0.250000000000000, 0.480331000000000 ] mass: 1.007940 reciprocal_lattice: # without 2pi - [ 0.135501613715141, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.224087983754697, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108760843896618 ] # c*unit_cell: lattice: - [ 7.379985910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.462532900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.194485480000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.623901510000000, 0.750000000000000, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.123901510000000, 0.750000000000000, 0.828126310000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.876098490000000, 0.250000000000000, 0.171873690000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.376098490000000, 0.250000000000000, 0.328126310000000 ] mass: 85.467800 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.937489220000000, 0.250000000000000, 0.535397320000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.437489220000000, 0.250000000000000, 0.964602680000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.562510780000000, 0.750000000000000, 0.035397320000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.062510780000000, 0.750000000000000, 0.464602680000000 ] mass: 69.723000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.277688450000000, 0.750000000000000, 0.519669000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.897604500000000, 0.250000000000000, 0.711975450000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.397604500000000, 0.250000000000000, 0.788024550000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.777688450000000, 0.750000000000000, 0.980331000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.222311550000000, 0.250000000000000, 0.019669000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.602395500000000, 0.750000000000000, 0.211975450000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.102395500000000, 0.750000000000000, 0.288024550000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.722311550000000, 0.250000000000000, 0.480331000000000 ] mass: 1.007940 reduced_to: 16supercell: lattice: - [ 14.759971820000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.387598700000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.194485480000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.311950755000000, 0.250000000000000, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.811950755000000, 0.250000000000000, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.311950755000000, 0.583333333333333, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.811950755000000, 0.583333333333333, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.311950755000000, 0.916666666666667, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.811950755000000, 0.916666666666667, 0.671873690000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.061950755000000, 0.250000000000000, 0.828126310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.561950755000000, 0.250000000000000, 0.828126310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 9 coordinates: [ 0.061950755000000, 0.583333333333333, 0.828126310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 10 coordinates: [ 0.561950755000000, 0.583333333333333, 0.828126310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 11 coordinates: [ 0.061950755000000, 0.916666666666667, 0.828126310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 12 coordinates: [ 0.561950755000000, 0.916666666666667, 0.828126310000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 13 coordinates: [ 0.438049245000000, 0.083333333333333, 0.171873690000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.938049245000000, 0.083333333333333, 0.171873690000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 15 coordinates: [ 0.438049245000000, 0.416666666666667, 0.171873690000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 16 coordinates: [ 0.938049245000000, 0.416666666666667, 0.171873690000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 17 coordinates: [ 0.438049245000000, 0.750000000000000, 0.171873690000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 18 coordinates: [ 0.938049245000000, 0.750000000000000, 0.171873690000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 19 coordinates: [ 0.188049245000000, 0.083333333333333, 0.328126310000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.688049245000000, 0.083333333333333, 0.328126310000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 21 coordinates: [ 0.188049245000000, 0.416666666666667, 0.328126310000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 22 coordinates: [ 0.688049245000000, 0.416666666666667, 0.328126310000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 23 coordinates: [ 0.188049245000000, 0.750000000000000, 0.328126310000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 24 coordinates: [ 0.688049245000000, 0.750000000000000, 0.328126310000000 ] mass: 85.467800 reduced_to: 19 - symbol: Ga # 25 coordinates: [ 0.468744610000000, 0.083333333333333, 0.535397320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.968744610000000, 0.083333333333333, 0.535397320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.468744610000000, 0.416666666666667, 0.535397320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.968744610000000, 0.416666666666667, 0.535397320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.468744610000000, 0.750000000000000, 0.535397320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 30 coordinates: [ 0.968744610000000, 0.750000000000000, 0.535397320000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 31 coordinates: [ 0.218744610000000, 0.083333333333333, 0.964602680000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 32 coordinates: [ 0.718744610000000, 0.083333333333333, 0.964602680000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 33 coordinates: [ 0.218744610000000, 0.416666666666667, 0.964602680000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 34 coordinates: [ 0.718744610000000, 0.416666666666667, 0.964602680000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 35 coordinates: [ 0.218744610000000, 0.750000000000000, 0.964602680000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 36 coordinates: [ 0.718744610000000, 0.750000000000000, 0.964602680000000 ] mass: 69.723000 reduced_to: 31 - symbol: Ga # 37 coordinates: [ 0.281255390000000, 0.250000000000000, 0.035397320000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.781255390000000, 0.250000000000000, 0.035397320000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.281255390000000, 0.583333333333333, 0.035397320000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.781255390000000, 0.583333333333333, 0.035397320000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.281255390000000, 0.916666666666667, 0.035397320000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 42 coordinates: [ 0.781255390000000, 0.916666666666667, 0.035397320000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 43 coordinates: [ 0.031255390000000, 0.250000000000000, 0.464602680000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.531255390000000, 0.250000000000000, 0.464602680000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 45 coordinates: [ 0.031255390000000, 0.583333333333333, 0.464602680000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 46 coordinates: [ 0.531255390000000, 0.583333333333333, 0.464602680000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 47 coordinates: [ 0.031255390000000, 0.916666666666667, 0.464602680000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 48 coordinates: [ 0.531255390000000, 0.916666666666667, 0.464602680000000 ] mass: 69.723000 reduced_to: 43 - symbol: H # 49 coordinates: [ 0.138844225000000, 0.250000000000000, 0.519669000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 50 coordinates: [ 0.638844225000000, 0.250000000000000, 0.519669000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 51 coordinates: [ 0.138844225000000, 0.583333333333333, 0.519669000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 52 coordinates: [ 0.638844225000000, 0.583333333333333, 0.519669000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 53 coordinates: [ 0.138844225000000, 0.916666666666667, 0.519669000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 54 coordinates: [ 0.638844225000000, 0.916666666666667, 0.519669000000000 ] mass: 1.007940 reduced_to: 49 - symbol: H # 55 coordinates: [ 0.448802250000000, 0.083333333333333, 0.711975450000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.948802250000000, 0.083333333333333, 0.711975450000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.448802250000000, 0.416666666666667, 0.711975450000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 58 coordinates: [ 0.948802250000000, 0.416666666666667, 0.711975450000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 59 coordinates: [ 0.448802250000000, 0.750000000000000, 0.711975450000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 60 coordinates: [ 0.948802250000000, 0.750000000000000, 0.711975450000000 ] mass: 1.007940 reduced_to: 55 - symbol: H # 61 coordinates: [ 0.198802250000000, 0.083333333333333, 0.788024550000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.698802250000000, 0.083333333333333, 0.788024550000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.198802250000000, 0.416666666666667, 0.788024550000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 64 coordinates: [ 0.698802250000000, 0.416666666666667, 0.788024550000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 65 coordinates: [ 0.198802250000000, 0.750000000000000, 0.788024550000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 66 coordinates: [ 0.698802250000000, 0.750000000000000, 0.788024550000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 67 coordinates: [ 0.388844225000000, 0.250000000000000, 0.980331000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.888844225000000, 0.250000000000000, 0.980331000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.388844225000000, 0.583333333333333, 0.980331000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 70 coordinates: [ 0.888844225000000, 0.583333333333333, 0.980331000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 71 coordinates: [ 0.388844225000000, 0.916666666666667, 0.980331000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 72 coordinates: [ 0.888844225000000, 0.916666666666667, 0.980331000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 73 coordinates: [ 0.111155775000000, 0.083333333333333, 0.019669000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.611155775000000, 0.083333333333333, 0.019669000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.111155775000000, 0.416666666666667, 0.019669000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 76 coordinates: [ 0.611155775000000, 0.416666666666667, 0.019669000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 77 coordinates: [ 0.111155775000000, 0.750000000000000, 0.019669000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 78 coordinates: [ 0.611155775000000, 0.750000000000000, 0.019669000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 79 coordinates: [ 0.301197750000000, 0.250000000000000, 0.211975450000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.801197750000000, 0.250000000000000, 0.211975450000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 81 coordinates: [ 0.301197750000000, 0.583333333333333, 0.211975450000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 82 coordinates: [ 0.801197750000000, 0.583333333333333, 0.211975450000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 83 coordinates: [ 0.301197750000000, 0.916666666666667, 0.211975450000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 84 coordinates: [ 0.801197750000000, 0.916666666666667, 0.211975450000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 85 coordinates: [ 0.051197750000000, 0.250000000000000, 0.288024550000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 86 coordinates: [ 0.551197750000000, 0.250000000000000, 0.288024550000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 87 coordinates: [ 0.051197750000000, 0.583333333333333, 0.288024550000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 88 coordinates: [ 0.551197750000000, 0.583333333333333, 0.288024550000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 89 coordinates: [ 0.051197750000000, 0.916666666666667, 0.288024550000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 90 coordinates: [ 0.551197750000000, 0.916666666666667, 0.288024550000000 ] mass: 1.007940 reduced_to: 85 - symbol: H # 91 coordinates: [ 0.361155775000000, 0.083333333333333, 0.480331000000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 92 coordinates: [ 0.861155775000000, 0.083333333333333, 0.480331000000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 93 coordinates: [ 0.361155775000000, 0.416666666666667, 0.480331000000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 94 coordinates: [ 0.861155775000000, 0.416666666666667, 0.480331000000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 95 coordinates: [ 0.361155775000000, 0.750000000000000, 0.480331000000000 ] mass: 1.007940 reduced_to: 91 - symbol: H # 96 coordinates: [ 0.861155775000000, 0.750000000000000, 0.480331000000000 ] mass: 1.007940 reduced_to: 91born_effective_charge:- # 1 (Rb) - [ 1.170561220000000, 0.000000000000000, -0.239262530000000 ] - [ 0.000000000000000, 1.224792720000000, 0.000000000000000 ] - [ -0.302242920000000, 0.000000000000000, 1.228423490000000 ]- # 2 (Rb) - [ 1.170561220000000, 0.000000000000000, 0.239262530000000 ] - [ 0.000000000000000, 1.224792720000000, 0.000000000000000 ] - [ 0.302242920000000, 0.000000000000000, 1.228423490000000 ]- # 3 (Rb) - [ 1.170561220000000, 0.000000000000000, 0.239262530000000 ] - [ 0.000000000000000, 1.224792720000000, 0.000000000000000 ] - [ 0.302242920000000, 0.000000000000000, 1.228423490000000 ]- # 4 (Rb) - [ 1.170561220000000, 0.000000000000000, -0.239262530000000 ] - [ 0.000000000000000, 1.224792720000000, 0.000000000000000 ] - [ -0.302242920000000, 0.000000000000000, 1.228423490000000 ]- # 5 (Ga) - [ 0.610676690000000, 0.000000000000000, -0.048392160000000 ] - [ 0.000000000000000, -0.465782720000000, 0.000000000000000 ] - [ -0.026445600000000, 0.000000000000000, 0.445115680000000 ]- # 6 (Ga) - [ 0.610676690000000, 0.000000000000000, 0.048392160000000 ] - [ 0.000000000000000, -0.465782720000000, 0.000000000000000 ] - [ 0.026445600000000, 0.000000000000000, 0.445115680000000 ]- # 7 (Ga) - [ 0.610676690000000, 0.000000000000000, 0.048392160000000 ] - [ 0.000000000000000, -0.465782720000000, 0.000000000000000 ] - [ 0.026445600000000, 0.000000000000000, 0.445115680000000 ]- # 8 (Ga) - [ 0.610676690000000, 0.000000000000000, -0.048392160000000 ] - [ 0.000000000000000, -0.465782720000000, 0.000000000000000 ] - [ -0.026445600000000, 0.000000000000000, 0.445115680000000 ]- # 9 (H) - [ -1.258405530000000, 0.000000000000000, -0.157539330000000 ] - [ 0.000000000000000, -0.321269910000000, 0.000000000000000 ] - [ -0.164513850000000, 0.000000000000000, -0.565971120000000 ]- # 10 (H) - [ -0.522832380000000, 0.000000000000000, 0.147487640000000 ] - [ 0.000000000000000, -0.437740090000000, 0.000000000000000 ] - [ 0.187513260000000, 0.000000000000000, -1.107568050000000 ]- # 11 (H) - [ -0.522832380000000, 0.000000000000000, -0.147487640000000 ] - [ 0.000000000000000, -0.437740090000000, 0.000000000000000 ] - [ -0.187513260000000, 0.000000000000000, -1.107568050000000 ]- # 12 (H) - [ -1.258405530000000, 0.000000000000000, 0.157539330000000 ] - [ 0.000000000000000, -0.321269910000000, 0.000000000000000 ] - [ 0.164513850000000, 0.000000000000000, -0.565971120000000 ]- # 13 (H) - [ -1.258405530000000, 0.000000000000000, 0.157539330000000 ] - [ 0.000000000000000, -0.321269910000000, 0.000000000000000 ] - [ 0.164513850000000, 0.000000000000000, -0.565971120000000 ]- # 14 (H) - [ -0.522832380000000, 0.000000000000000, -0.147487640000000 ] - [ 0.000000000000000, -0.437740090000000, 0.000000000000000 ] - [ -0.187513260000000, 0.000000000000000, -1.107568050000000 ]- # 15 (H) - [ -0.522832380000000, 0.000000000000000, 0.147487640000000 ] - [ 0.000000000000000, -0.437740090000000, 0.000000000000000 ] - [ 0.187513260000000, 0.000000000000000, -1.107568050000000 ]- # 16 (H) - [ -1.258405530000000, 0.000000000000000, -0.157539330000000 ] - [ 0.000000000000000, -0.321269910000000, 0.000000000000000 ] - [ -0.164513850000000, 0.000000000000000, -0.565971120000000 ]dielectric_constant: - [ 3.899085800000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 16.433897360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.788730390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0098023600000000, 0.0000000000000000, 0.0007579000000000 ] - [ 0.0099301400000000, 0.0000000000000000, -0.0037348400000000 ] - [ 0.0086282000000000, 0.0000104600000000, -0.0033813400000000 ] - [ 0.0095815700000000, -0.0000066600000000, -0.0037003000000000 ] - [ 0.0086282000000000, -0.0000104600000000, -0.0033813400000000 ] - [ 0.0095815700000000, 0.0000066600000000, -0.0037003000000000 ] - [ 0.0120193100000000, 0.0000000000000000, 0.0022249800000000 ] - [ 0.0120509700000000, 0.0000000000000000, 0.0049389000000000 ] - [ 0.0094542100000000, -0.0002277200000000, 0.0035690300000000 ] - [ 0.0094537500000000, 0.0002543900000000, 0.0037887600000000 ] - [ 0.0094542100000000, 0.0002277200000000, 0.0035690300000000 ] - [ 0.0094537500000000, -0.0002543900000000, 0.0037887600000000 ] - [ -0.0097940500000000, -0.0002511900000000, -0.0038808500000000 ] - [ -0.0090214000000000, 0.0001352800000000, -0.0034739500000000 ] - [ -0.0097940500000000, 0.0002511900000000, -0.0038808500000000 ] - [ -0.0090214000000000, -0.0001352800000000, -0.0034739500000000 ] - [ -0.0095330200000000, 0.0000000000000000, -0.0037763500000000 ] - [ -0.0091746500000000, 0.0000000000000000, -0.0035300400000000 ] - [ -0.0094546300000000, 0.0007292200000000, 0.0043460700000000 ] - [ -0.0088033400000000, -0.0002031000000000, 0.0034615500000000 ] - [ -0.0094546300000000, -0.0007292200000000, 0.0043460700000000 ] - [ -0.0088033400000000, 0.0002031000000000, 0.0034615500000000 ] - [ -0.0094477300000000, 0.0000000000000000, 0.0035769000000000 ] - [ -0.0091446000000000, 0.0000000000000000, 0.0035800500000000 ] - [ -0.0098991300000000, -0.0040244100000000, 0.0049216300000000 ] - [ -0.0120972400000000, 0.0004184800000000, 0.0070063800000000 ] - [ -0.0098991300000000, 0.0040244100000000, 0.0049216300000000 ] - [ -0.0120972400000000, -0.0004184800000000, 0.0070063800000000 ] - [ -0.0126160000000000, 0.0000000000000000, 0.0073118700000000 ] - [ -0.0120078700000000, 0.0000000000000000, 0.0070647300000000 ] - [ -0.0119302900000000, 0.0005120700000000, -0.0085351500000000 ] - [ -0.0120759800000000, 0.0000597000000000, -0.0070964600000000 ] - [ -0.0119302900000000, -0.0005120700000000, -0.0085351500000000 ] - [ -0.0120759800000000, -0.0000597000000000, -0.0070964600000000 ] - [ -0.0120316900000000, 0.0000000000000000, -0.0070563000000000 ] - [ -0.0122567000000000, 0.0000000000000000, -0.0071715900000000 ] - [ 0.0104781700000000, 0.0000000000000000, 0.0064763300000000 ] - [ 0.0125381400000000, 0.0000000000000000, 0.0071129400000000 ] - [ 0.0118208700000000, -0.0003223800000000, 0.0071536600000000 ] - [ 0.0123929000000000, 0.0000929500000000, 0.0071827000000000 ] - [ 0.0118208700000000, 0.0003223800000000, 0.0071536600000000 ] - [ 0.0123929000000000, -0.0000929500000000, 0.0071827000000000 ] - [ 0.0136006500000000, 0.0000000000000000, -0.0069520300000000 ] - [ 0.0144008000000000, 0.0000000000000000, -0.0079609900000000 ] - [ 0.0121219600000000, -0.0000435400000000, -0.0070957900000000 ] - [ 0.0127796300000000, 0.0000556200000000, -0.0072590600000000 ] - [ 0.0121219600000000, 0.0000435400000000, -0.0070957900000000 ] - [ 0.0127796300000000, -0.0000556200000000, -0.0072590600000000 ] - [ -0.0022843900000000, 0.0000000000000000, 0.0023097700000000 ] - [ -0.0042962300000000, 0.0000000000000000, 0.0012819200000000 ] - [ -0.0035665200000000, 0.0001002800000000, 0.0013556300000000 ] - [ -0.0037018700000000, -0.0000098900000000, 0.0013276100000000 ] - [ -0.0035665200000000, -0.0001002800000000, 0.0013556300000000 ] - [ -0.0037018700000000, 0.0000098900000000, 0.0013276100000000 ] - [ 0.0066831000000000, 0.0000274000000000, -0.0012388400000000 ] - [ 0.0059669600000000, -0.0001286400000000, -0.0012164400000000 ] - [ 0.0066831000000000, -0.0000274000000000, -0.0012388400000000 ] - [ 0.0059669600000000, 0.0001286400000000, -0.0012164400000000 ] - [ 0.0062368400000000, 0.0000000000000000, -0.0013578600000000 ] - [ 0.0060448900000000, 0.0000000000000000, -0.0012088000000000 ] - [ 0.0070884300000000, 0.0004217200000000, 0.0013702300000000 ] - [ 0.0059240600000000, 0.0000566100000000, 0.0011741700000000 ] - [ 0.0070884300000000, -0.0004217200000000, 0.0013702300000000 ] - [ 0.0059240600000000, -0.0000566100000000, 0.0011741700000000 ] - [ 0.0061982600000000, 0.0000000000000000, 0.0011961700000000 ] - [ 0.0060552400000000, 0.0000000000000000, 0.0012588500000000 ] - [ -0.0018953800000000, 0.0000000000000000, -0.0014243500000000 ] - [ -0.0041520200000000, 0.0000000000000000, -0.0012475600000000 ] - [ -0.0031582700000000, 0.0000225500000000, -0.0014613600000000 ] - [ -0.0038230000000000, -0.0000221000000000, -0.0013345400000000 ] - [ -0.0031582700000000, -0.0000225500000000, -0.0014613600000000 ] - [ -0.0038230000000000, 0.0000221000000000, -0.0013345400000000 ] - [ 0.0037830400000000, 0.0000664600000000, 0.0014983100000000 ] - [ 0.0032242400000000, 0.0000609500000000, 0.0013491300000000 ] - [ 0.0037830400000000, -0.0000664600000000, 0.0014983100000000 ] - [ 0.0032242400000000, -0.0000609500000000, 0.0013491300000000 ] - [ 0.0036256900000000, 0.0000000000000000, 0.0013688600000000 ] - [ 0.0034566600000000, 0.0000000000000000, 0.0013628700000000 ] - [ -0.0053242700000000, 0.0000000000000000, -0.0007436900000000 ] - [ -0.0063662400000000, 0.0000000000000000, -0.0013234700000000 ] - [ -0.0058897000000000, 0.0001597600000000, -0.0010533700000000 ] - [ -0.0062671300000000, -0.0000344500000000, -0.0013108400000000 ] - [ -0.0058897000000000, -0.0001597600000000, -0.0010533700000000 ] - [ -0.0062671300000000, 0.0000344500000000, -0.0013108400000000 ] - [ -0.0065338000000000, 0.0000000000000000, 0.0008585400000000 ] - [ -0.0065296700000000, 0.0000000000000000, 0.0021754600000000 ] - [ -0.0061684600000000, 0.0000762400000000, 0.0012106600000000 ] - [ -0.0061947700000000, -0.0001195100000000, 0.0014414800000000 ] - [ -0.0061684600000000, -0.0000762400000000, 0.0012106600000000 ] - [ -0.0061947700000000, 0.0001195100000000, 0.0014414800000000 ] - [ 0.0047492600000000, 0.0001271000000000, -0.0010261800000000 ] - [ 0.0030041800000000, -0.0002266000000000, -0.0014159700000000 ] - [ 0.0047492600000000, -0.0001271000000000, -0.0010261800000000 ] - [ 0.0030041800000000, 0.0002266000000000, -0.0014159700000000 ] - [ 0.0037917800000000, 0.0000000000000000, -0.0013212200000000 ] - [ 0.0033479300000000, 0.0000000000000000, -0.0014010600000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0283583300000000, 0.0000000000000000, -0.0078910200000000 ] - [ 0.0087262200000000, 0.0000000000000000, -0.0035021100000000 ] - [ 0.0100293000000000, -0.0000149500000000, -0.0038532300000000 ] - [ 0.0090753100000000, 0.0000069600000000, -0.0035357200000000 ] - [ 0.0100293000000000, 0.0000149500000000, -0.0038532300000000 ] - [ 0.0090753100000000, -0.0000069600000000, -0.0035357200000000 ] - [ 0.0066047800000000, 0.0000000000000000, 0.0050314200000000 ] - [ 0.0066358200000000, 0.0000000000000000, 0.0023111200000000 ] - [ 0.0092035200000000, 0.0002281000000000, 0.0036678600000000 ] - [ 0.0092032000000000, -0.0002537500000000, 0.0034455600000000 ] - [ 0.0092035200000000, -0.0002281000000000, 0.0036678600000000 ] - [ 0.0092032000000000, 0.0002537500000000, 0.0034455600000000 ] - [ -0.0088639100000000, 0.0002511100000000, -0.0033547000000000 ] - [ -0.0096348600000000, -0.0001362600000000, -0.0037615800000000 ] - [ -0.0088639100000000, -0.0002511100000000, -0.0033547000000000 ] - [ -0.0096348600000000, 0.0001362600000000, -0.0037615800000000 ] - [ -0.0091227300000000, 0.0000000000000000, -0.0034581400000000 ] - [ -0.0094817200000000, 0.0000000000000000, -0.0037052200000000 ] - [ -0.0091991500000000, -0.0007297800000000, 0.0028859200000000 ] - [ -0.0098529600000000, 0.0002020000000000, 0.0037742200000000 ] - [ -0.0091991500000000, 0.0007297800000000, 0.0028859200000000 ] - [ -0.0098529600000000, -0.0002020000000000, 0.0037742200000000 ] - [ -0.0092093300000000, 0.0000000000000000, 0.0036580500000000 ] - [ -0.0095128600000000, 0.0000000000000000, 0.0036549900000000 ] - [ -0.0145445200000000, 0.0039554400000000, 0.0093747700000000 ] - [ -0.0124083900000000, -0.0004185300000000, 0.0073298500000000 ] - [ -0.0145445200000000, -0.0039554400000000, 0.0093747700000000 ] - [ -0.0124083900000000, 0.0004185300000000, 0.0073298500000000 ] - [ -0.0118629000000000, 0.0000000000000000, 0.0070088700000000 ] - [ -0.0125007400000000, 0.0000000000000000, 0.0072744200000000 ] - [ -0.0125497700000000, -0.0005208300000000, -0.0057820700000000 ] - [ -0.0124241200000000, -0.0000603700000000, -0.0072352600000000 ] - [ -0.0125497700000000, 0.0005208300000000, -0.0057820700000000 ] - [ -0.0124241200000000, 0.0000603700000000, -0.0072352600000000 ] - [ -0.0124502600000000, 0.0000000000000000, -0.0072614300000000 ] - [ -0.0122466400000000, 0.0000000000000000, -0.0071619800000000 ] - [ 0.0140165400000000, 0.0000000000000000, 0.0078178800000000 ] - [ 0.0119609000000000, 0.0000000000000000, 0.0072206900000000 ] - [ 0.0126558200000000, 0.0003182400000000, 0.0071639100000000 ] - [ 0.0121039500000000, -0.0000931000000000, 0.0071479000000000 ] - [ 0.0126558200000000, -0.0003182400000000, 0.0071639100000000 ] - [ 0.0121039500000000, 0.0000931000000000, 0.0071479000000000 ] - [ 0.0109199200000000, 0.0000000000000000, -0.0073856400000000 ] - [ 0.0101341600000000, 0.0000000000000000, -0.0063906900000000 ] - [ 0.0123861000000000, 0.0000458600000000, -0.0072415100000000 ] - [ 0.0117001300000000, -0.0000598600000000, -0.0070647000000000 ] - [ 0.0123861000000000, -0.0000458600000000, -0.0072415100000000 ] - [ 0.0117001300000000, 0.0000598600000000, -0.0070647000000000 ] - [ -0.0049473100000000, 0.0000000000000000, 0.0003590700000000 ] - [ -0.0028146500000000, 0.0000000000000000, 0.0014501500000000 ] - [ -0.0035563400000000, -0.0001008700000000, 0.0013784600000000 ] - [ -0.0034164000000000, 0.0000108600000000, 0.0014081200000000 ] - [ -0.0035563400000000, 0.0001008700000000, 0.0013784600000000 ] - [ -0.0034164000000000, -0.0000108600000000, 0.0014081200000000 ] - [ 0.0056229200000000, -0.0000529700000000, -0.0012924300000000 ] - [ 0.0063052900000000, 0.0001290100000000, -0.0013096300000000 ] - [ 0.0056229200000000, 0.0000529700000000, -0.0012924300000000 ] - [ 0.0063052900000000, -0.0001290100000000, -0.0013096300000000 ] - [ 0.0060358600000000, 0.0000000000000000, -0.0011641000000000 ] - [ 0.0062276900000000, 0.0000000000000000, -0.0013171200000000 ] - [ 0.0051711100000000, -0.0004458500000000, 0.0011726100000000 ] - [ 0.0063487600000000, -0.0000558300000000, 0.0013498400000000 ] - [ 0.0051711100000000, 0.0004458500000000, 0.0011726100000000 ] - [ 0.0063487600000000, 0.0000558300000000, 0.0013498400000000 ] - [ 0.0060741700000000, 0.0000000000000000, 0.0013243000000000 ] - [ 0.0062178600000000, 0.0000000000000000, 0.0012666100000000 ] - [ -0.0052217900000000, 0.0000000000000000, -0.0012969500000000 ] - [ -0.0029651400000000, 0.0000000000000000, -0.0014912100000000 ] - [ -0.0039625500000000, -0.0000230300000000, -0.0012760900000000 ] - [ -0.0032972000000000, 0.0000215400000000, -0.0014026100000000 ] - [ -0.0039625500000000, 0.0000230300000000, -0.0012760900000000 ] - [ -0.0032972000000000, -0.0000215400000000, -0.0014026100000000 ] - [ 0.0033346300000000, -0.0000679300000000, 0.0012401200000000 ] - [ 0.0038971200000000, -0.0000598600000000, 0.0013861100000000 ] - [ 0.0033346300000000, 0.0000679300000000, 0.0012401200000000 ] - [ 0.0038971200000000, 0.0000598600000000, 0.0013861100000000 ] - [ 0.0034922900000000, 0.0000000000000000, 0.0013685300000000 ] - [ 0.0036659300000000, 0.0000000000000000, 0.0013716600000000 ] - [ -0.0069503200000000, 0.0000000000000000, -0.0017797300000000 ] - [ -0.0059072800000000, 0.0000000000000000, -0.0011997100000000 ] - [ -0.0063845400000000, -0.0001596900000000, -0.0014692000000000 ] - [ -0.0060066400000000, 0.0000336800000000, -0.0012122200000000 ] - [ -0.0063845400000000, 0.0001596900000000, -0.0014692000000000 ] - [ -0.0060066400000000, -0.0000336800000000, -0.0012122200000000 ] - [ -0.0057402000000000, 0.0000000000000000, 0.0016709100000000 ] - [ -0.0057400300000000, 0.0000000000000000, 0.0003494100000000 ] - [ -0.0061043500000000, -0.0000766400000000, 0.0013159400000000 ] - [ -0.0060770200000000, 0.0001217800000000, 0.0010805200000000 ] - [ -0.0061043500000000, 0.0000766400000000, 0.0013159400000000 ] - [ -0.0060770200000000, -0.0001217800000000, 0.0010805200000000 ] - [ 0.0023771400000000, -0.0001203600000000, -0.0017061600000000 ] - [ 0.0041191200000000, 0.0002268100000000, -0.0013173000000000 ] - [ 0.0023771400000000, 0.0001203600000000, -0.0017061600000000 ] - [ 0.0041191200000000, -0.0002268100000000, -0.0013173000000000 ] - [ 0.0033274700000000, 0.0000000000000000, -0.0014142400000000 ] - [ 0.0037745900000000, 0.0000000000000000, -0.0013333800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0092491600000000, -0.0184570800000000, -0.0035628300000000 ] - [ 0.0093267900000000, -0.0000732000000000, -0.0036183800000000 ] - [ 0.0093151800000000, 0.0022157200000000, -0.0035737100000000 ] - [ 0.0093337500000000, 0.0000428000000000, -0.0035987500000000 ] - [ 0.0093394700000000, 0.0021938800000000, -0.0036637800000000 ] - [ 0.0093197500000000, 0.0000433100000000, -0.0036396500000000 ] - [ 0.0093318300000000, -0.0009445000000000, 0.0036167400000000 ] - [ 0.0093224600000000, -0.0009452400000000, 0.0036175200000000 ] - [ 0.0090721900000000, 0.0002947100000000, 0.0035932700000000 ] - [ 0.0095554000000000, 0.0002958300000000, 0.0037137500000000 ] - [ 0.0095804300000000, 0.0002958100000000, 0.0036450600000000 ] - [ 0.0090997800000000, 0.0002952300000000, 0.0035227000000000 ] - [ -0.0095771000000000, -0.0000418500000000, -0.0035486700000000 ] - [ -0.0091908400000000, -0.0000506400000000, -0.0036470600000000 ] - [ -0.0090755700000000, -0.0000423600000000, -0.0036869800000000 ] - [ -0.0094625600000000, -0.0000505300000000, -0.0035912200000000 ] - [ -0.0093258000000000, 0.0002887300000000, -0.0036187200000000 ] - [ -0.0093263300000000, 0.0001052900000000, -0.0036187900000000 ] - [ -0.0085979400000000, 0.0002278400000000, 0.0045883700000000 ] - [ -0.0095293700000000, 0.0000372400000000, 0.0037362300000000 ] - [ -0.0100572200000000, 0.0002237400000000, 0.0026434800000000 ] - [ -0.0091236100000000, 0.0000388200000000, 0.0035009500000000 ] - [ -0.0093270400000000, 0.0003259900000000, 0.0036188000000000 ] - [ -0.0093265700000000, 0.0001215400000000, 0.0036189700000000 ] - [ -0.0169924800000000, 0.0034077700000000, 0.0098951300000000 ] - [ -0.0122436100000000, -0.0001137000000000, 0.0072481600000000 ] - [ -0.0074667500000000, 0.0034549700000000, 0.0043981900000000 ] - [ -0.0122654100000000, -0.0001107100000000, 0.0070709000000000 ] - [ -0.0122555200000000, 0.0001606900000000, 0.0071619900000000 ] - [ -0.0122483400000000, 0.0002154400000000, 0.0071561300000000 ] - [ -0.0118459700000000, 0.0009110300000000, -0.0096760100000000 ] - [ -0.0123909700000000, -0.0000125500000000, -0.0072159400000000 ] - [ -0.0126881000000000, 0.0009327700000000, -0.0046301300000000 ] - [ -0.0121238800000000, -0.0000137300000000, -0.0071092700000000 ] - [ -0.0122543100000000, 0.0002717100000000, -0.0071584500000000 ] - [ -0.0122615900000000, 0.0000328600000000, -0.0071661400000000 ] - [ 0.0122574500000000, -0.0019711200000000, 0.0071412100000000 ] - [ 0.0122566100000000, -0.0000985100000000, 0.0071624800000000 ] - [ 0.0120563400000000, 0.0004179200000000, 0.0068987100000000 ] - [ 0.0121903200000000, 0.0000473000000000, 0.0071383600000000 ] - [ 0.0124509000000000, 0.0004229400000000, 0.0074181200000000 ] - [ 0.0123246100000000, 0.0000467800000000, 0.0071877600000000 ] - [ 0.0122585300000000, 0.0001032300000000, -0.0071582600000000 ] - [ 0.0122517700000000, -0.0024147700000000, -0.0071581700000000 ] - [ 0.0119205400000000, 0.0000092600000000, -0.0071133500000000 ] - [ 0.0122746500000000, 0.0002537000000000, -0.0070659200000000 ] - [ 0.0125784000000000, 0.0000111000000000, -0.0072017700000000 ] - [ 0.0122439400000000, 0.0002582000000000, -0.0072606000000000 ] - [ -0.0035645000000000, 0.0003742300000000, 0.0013662100000000 ] - [ -0.0035613000000000, 0.0008610200000000, 0.0013674600000000 ] - [ -0.0032110200000000, -0.0001436500000000, 0.0014548200000000 ] - [ -0.0037419800000000, -0.0001153900000000, 0.0013580400000000 ] - [ -0.0039120900000000, -0.0001432800000000, 0.0012787500000000 ] - [ -0.0033832100000000, -0.0001179200000000, 0.0013739000000000 ] - [ 0.0065460800000000, 0.0005147700000000, -0.0015048600000000 ] - [ 0.0061090000000000, 0.0000578800000000, -0.0012927400000000 ] - [ 0.0057578200000000, 0.0005502000000000, -0.0010287100000000 ] - [ 0.0061653500000000, 0.0000588200000000, -0.0012362700000000 ] - [ 0.0061358000000000, -0.0002474100000000, -0.0012613700000000 ] - [ 0.0061367100000000, -0.0001087700000000, -0.0012601800000000 ] - [ 0.0067946800000000, 0.0010123600000000, 0.0015706700000000 ] - [ 0.0062058900000000, 0.0000367100000000, 0.0013240400000000 ] - [ 0.0054450600000000, 0.0010552800000000, 0.0009935100000000 ] - [ 0.0060674200000000, 0.0000367000000000, 0.0012014600000000 ] - [ 0.0061371300000000, -0.0002495000000000, 0.0012626000000000 ] - [ 0.0061374800000000, -0.0000645600000000, 0.0012677000000000 ] - [ -0.0035624900000000, 0.0007031000000000, -0.0013681500000000 ] - [ -0.0035638600000000, 0.0000679300000000, -0.0013665700000000 ] - [ -0.0035249400000000, -0.0001746700000000, -0.0014357000000000 ] - [ -0.0035214500000000, -0.0000378600000000, -0.0013776800000000 ] - [ -0.0036013000000000, -0.0001753100000000, -0.0012985800000000 ] - [ -0.0036061000000000, -0.0000375200000000, -0.0013554300000000 ] - [ 0.0031199600000000, 0.0001666600000000, 0.0016878500000000 ] - [ 0.0037091100000000, 0.0000407400000000, 0.0013720000000000 ] - [ 0.0040097100000000, 0.0001727800000000, 0.0010479000000000 ] - [ 0.0034176900000000, 0.0000404500000000, 0.0013612600000000 ] - [ 0.0035644200000000, -0.0001833300000000, 0.0013661500000000 ] - [ 0.0035675400000000, -0.0000820700000000, 0.0013649500000000 ] - [ -0.0061366800000000, 0.0009703600000000, -0.0012611500000000 ] - [ -0.0061369100000000, 0.0000651700000000, -0.0012636300000000 ] - [ -0.0061684000000000, -0.0003024200000000, -0.0013248300000000 ] - [ -0.0061237400000000, -0.0000294800000000, -0.0012612100000000 ] - [ -0.0061046700000000, -0.0003019300000000, -0.0012019100000000 ] - [ -0.0061492900000000, -0.0000290500000000, -0.0012674800000000 ] - [ -0.0061376000000000, 0.0001971800000000, 0.0012640800000000 ] - [ -0.0061363300000000, 0.0008601700000000, 0.0012605700000000 ] - [ -0.0060264400000000, -0.0000842300000000, 0.0012372400000000 ] - [ -0.0062004600000000, -0.0001367700000000, 0.0013911700000000 ] - [ -0.0062463600000000, -0.0000845800000000, 0.0012885500000000 ] - [ -0.0060723200000000, -0.0001390500000000, 0.0011349900000000 ] - [ 0.0037386100000000, 0.0013133100000000, -0.0010432700000000 ] - [ 0.0035102600000000, 0.0000839400000000, -0.0013801900000000 ] - [ 0.0034231700000000, 0.0013704200000000, -0.0017311200000000 ] - [ 0.0036186900000000, 0.0000856400000000, -0.0013515200000000 ] - [ 0.0035609700000000, -0.0002359700000000, -0.0013663100000000 ] - [ 0.0035615700000000, -0.0001347500000000, -0.0013674400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0136671700000000, 0.0000000000000000, -0.0223214700000000 ] - [ 0.0092131000000000, 0.0000000000000000, -0.0037994000000000 ] - [ 0.0095659600000000, -0.0000477700000000, -0.0041532300000000 ] - [ 0.0092465800000000, -0.0000203000000000, -0.0036604500000000 ] - [ 0.0095659600000000, 0.0000477700000000, -0.0041532300000000 ] - [ 0.0092465800000000, 0.0000203000000000, -0.0036604500000000 ] - [ 0.0080140900000000, 0.0000000000000000, 0.0032812200000000 ] - [ 0.0107324600000000, 0.0000000000000000, 0.0032826400000000 ] - [ 0.0091574600000000, 0.0000953400000000, 0.0034720600000000 ] - [ 0.0093787000000000, -0.0000253800000000, 0.0034715300000000 ] - [ 0.0091574600000000, -0.0000953400000000, 0.0034720600000000 ] - [ 0.0093787000000000, 0.0000253800000000, 0.0034715300000000 ] - [ -0.0090642500000000, -0.0000695300000000, -0.0028135000000000 ] - [ -0.0094732600000000, 0.0000278500000000, -0.0034599400000000 ] - [ -0.0090642500000000, 0.0000695300000000, -0.0028135000000000 ] - [ -0.0094732600000000, -0.0000278500000000, -0.0034599400000000 ] - [ -0.0091689100000000, 0.0000000000000000, -0.0034592800000000 ] - [ -0.0094170900000000, 0.0000000000000000, -0.0035684000000000 ] - [ -0.0086022700000000, 0.0009694600000000, 0.0051059600000000 ] - [ -0.0094860500000000, 0.0001169500000000, 0.0038421300000000 ] - [ -0.0086022700000000, -0.0009694600000000, 0.0051059600000000 ] - [ -0.0094860500000000, -0.0001169500000000, 0.0038421300000000 ] - [ -0.0093697800000000, 0.0000000000000000, 0.0037787700000000 ] - [ -0.0093666400000000, 0.0000000000000000, 0.0036749800000000 ] - [ -0.0144548000000000, 0.0022926500000000, 0.0069660200000000 ] - [ -0.0123736600000000, 0.0001986300000000, 0.0069348600000000 ] - [ -0.0144548000000000, -0.0022926500000000, 0.0069660200000000 ] - [ -0.0123736600000000, -0.0001986300000000, 0.0069348600000000 ] - [ -0.0120380400000000, 0.0000000000000000, 0.0070079800000000 ] - [ -0.0122355200000000, 0.0000000000000000, 0.0070806600000000 ] - [ -0.0134274800000000, -0.0017328900000000, -0.0067416000000000 ] - [ -0.0122102300000000, 0.0000152100000000, -0.0072677000000000 ] - [ -0.0134274800000000, 0.0017328900000000, -0.0067416000000000 ] - [ -0.0122102300000000, -0.0000152100000000, -0.0072677000000000 ] - [ -0.0126678100000000, 0.0000000000000000, -0.0074609500000000 ] - [ -0.0122356200000000, 0.0000000000000000, -0.0072221400000000 ] - [ 0.0111811200000000, 0.0000000000000000, 0.0163681500000000 ] - [ 0.0121485200000000, 0.0000000000000000, 0.0072853600000000 ] - [ 0.0127089800000000, 0.0001545200000000, 0.0075543200000000 ] - [ 0.0121863100000000, 0.0000007200000000, 0.0072252500000000 ] - [ 0.0127089800000000, -0.0001545200000000, 0.0075543200000000 ] - [ 0.0121863100000000, -0.0000007200000000, 0.0072252500000000 ] - [ 0.0129325600000000, 0.0000000000000000, -0.0067338100000000 ] - [ 0.0112426400000000, 0.0000000000000000, -0.0059606900000000 ] - [ 0.0122104100000000, -0.0000105000000000, -0.0070688000000000 ] - [ 0.0120843800000000, -0.0000502900000000, -0.0068213800000000 ] - [ 0.0122104100000000, 0.0000105000000000, -0.0070688000000000 ] - [ 0.0120843800000000, 0.0000502900000000, -0.0068213800000000 ] - [ -0.0030636500000000, 0.0000000000000000, 0.0022601900000000 ] - [ -0.0026528000000000, 0.0000000000000000, 0.0013462200000000 ] - [ -0.0035551000000000, 0.0000506500000000, 0.0013963100000000 ] - [ -0.0034457800000000, 0.0000983000000000, 0.0013431000000000 ] - [ -0.0035551000000000, -0.0000506500000000, 0.0013963100000000 ] - [ -0.0034457800000000, -0.0000983000000000, 0.0013431000000000 ] - [ 0.0064855600000000, -0.0004126400000000, -0.0001891700000000 ] - [ 0.0061890100000000, -0.0000307200000000, -0.0011070600000000 ] - [ 0.0064855600000000, 0.0004126400000000, -0.0001891700000000 ] - [ 0.0061890100000000, 0.0000307200000000, -0.0011070600000000 ] - [ 0.0060771500000000, 0.0000000000000000, -0.0011794600000000 ] - [ 0.0061774300000000, 0.0000000000000000, -0.0011916600000000 ] - [ 0.0059444700000000, -0.0001042900000000, 0.0018498100000000 ] - [ 0.0061384800000000, -0.0000004900000000, 0.0013398100000000 ] - [ 0.0059444700000000, 0.0001042900000000, 0.0018498100000000 ] - [ 0.0061384800000000, 0.0000004900000000, 0.0013398100000000 ] - [ 0.0061366300000000, 0.0000000000000000, 0.0013848300000000 ] - [ 0.0061454900000000, 0.0000000000000000, 0.0012964600000000 ] - [ -0.0035072000000000, 0.0000000000000000, -0.0012866200000000 ] - [ -0.0034032900000000, 0.0000000000000000, -0.0014168400000000 ] - [ -0.0037711200000000, -0.0000746400000000, -0.0013556800000000 ] - [ -0.0034587300000000, -0.0000045700000000, -0.0013959200000000 ] - [ -0.0037711200000000, 0.0000746400000000, -0.0013556800000000 ] - [ -0.0034587300000000, 0.0000045700000000, -0.0013959200000000 ] - [ 0.0042658300000000, 0.0002989200000000, 0.0013645700000000 ] - [ 0.0035028600000000, 0.0000173200000000, 0.0013635700000000 ] - [ 0.0042658300000000, -0.0002989200000000, 0.0013645700000000 ] - [ 0.0035028600000000, -0.0000173200000000, 0.0013635700000000 ] - [ 0.0036545300000000, 0.0000000000000000, 0.0013589800000000 ] - [ 0.0035525400000000, 0.0000000000000000, 0.0013825900000000 ] - [ -0.0065945300000000, 0.0000000000000000, -0.0031339900000000 ] - [ -0.0060898900000000, 0.0000000000000000, -0.0013535900000000 ] - [ -0.0062219400000000, -0.0000755700000000, -0.0015554000000000 ] - [ -0.0060978000000000, 0.0000071700000000, -0.0012964100000000 ] - [ -0.0062219400000000, 0.0000755700000000, -0.0015554000000000 ] - [ -0.0060978000000000, -0.0000071700000000, -0.0012964100000000 ] - [ -0.0062167300000000, 0.0000000000000000, 0.0010482700000000 ] - [ -0.0062037200000000, 0.0000000000000000, 0.0009010000000000 ] - [ -0.0061306200000000, 0.0000283200000000, 0.0012112700000000 ] - [ -0.0061747800000000, -0.0000087100000000, 0.0011556500000000 ] - [ -0.0061306200000000, -0.0000283200000000, 0.0012112700000000 ] - [ -0.0061747800000000, 0.0000087100000000, 0.0011556500000000 ] - [ 0.0034984400000000, 0.0007398200000000, -0.0003674200000000 ] - [ 0.0035438200000000, -0.0001368300000000, -0.0013037200000000 ] - [ 0.0034984400000000, -0.0007398200000000, -0.0003674200000000 ] - [ 0.0035438200000000, 0.0001368300000000, -0.0013037200000000 ] - [ 0.0034193700000000, 0.0000000000000000, -0.0013859200000000 ] - [ 0.0036177000000000, 0.0000000000000000, -0.0013417900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0050180200000000, 0.0000000000000000, 0.0147527600000000 ] - [ 0.0094453200000000, 0.0000000000000000, -0.0034357600000000 ] - [ 0.0090940700000000, 0.0000429300000000, -0.0030838700000000 ] - [ 0.0094102000000000, 0.0000201800000000, -0.0035744100000000 ] - [ 0.0090940700000000, -0.0000429300000000, -0.0030838700000000 ] - [ 0.0094102000000000, -0.0000201800000000, -0.0035744100000000 ] - [ 0.0106420900000000, 0.0000000000000000, 0.0039451800000000 ] - [ 0.0079261200000000, 0.0000000000000000, 0.0039461600000000 ] - [ 0.0095003700000000, -0.0000960000000000, 0.0037621100000000 ] - [ 0.0092803700000000, 0.0000252800000000, 0.0037614300000000 ] - [ 0.0095003700000000, 0.0000960000000000, 0.0037621100000000 ] - [ 0.0092803700000000, -0.0000252800000000, 0.0037614300000000 ] - [ -0.0095898900000000, 0.0000681700000000, -0.0044179600000000 ] - [ -0.0091861300000000, -0.0000278500000000, -0.0037737600000000 ] - [ -0.0095898900000000, -0.0000681700000000, -0.0044179600000000 ] - [ -0.0091861300000000, 0.0000278500000000, -0.0037737600000000 ] - [ -0.0094868000000000, 0.0000000000000000, -0.0037736100000000 ] - [ -0.0092424600000000, 0.0000000000000000, -0.0036662500000000 ] - [ -0.0100633000000000, -0.0009762900000000, 0.0021273500000000 ] - [ -0.0091727300000000, -0.0001177200000000, 0.0033924600000000 ] - [ -0.0100633000000000, 0.0009762900000000, 0.0021273500000000 ] - [ -0.0091727300000000, 0.0001177200000000, 0.0033924600000000 ] - [ -0.0092891400000000, 0.0000000000000000, 0.0034561500000000 ] - [ -0.0092915900000000, 0.0000000000000000, 0.0035597400000000 ] - [ -0.0100554900000000, -0.0023095500000000, 0.0073791500000000 ] - [ -0.0121323600000000, -0.0001972200000000, 0.0074031500000000 ] - [ -0.0100554900000000, 0.0023095500000000, 0.0073791500000000 ] - [ -0.0121323600000000, 0.0001972200000000, 0.0074031500000000 ] - [ -0.0124698800000000, 0.0000000000000000, 0.0073298000000000 ] - [ -0.0122720400000000, 0.0000000000000000, 0.0072615200000000 ] - [ -0.0111010100000000, 0.0017059800000000, -0.0075828100000000 ] - [ -0.0122885600000000, -0.0000176500000000, -0.0070694700000000 ] - [ -0.0111010100000000, -0.0017059800000000, -0.0075828100000000 ] - [ -0.0122885600000000, 0.0000176500000000, -0.0070694700000000 ] - [ -0.0118393800000000, 0.0000000000000000, -0.0068839400000000 ] - [ -0.0122623200000000, 0.0000000000000000, -0.0071117000000000 ] - [ 0.0132949300000000, 0.0000000000000000, -0.0017983000000000 ] - [ 0.0123508200000000, 0.0000000000000000, 0.0070526600000000 ] - [ 0.0118031200000000, -0.0001516600000000, 0.0067919500000000 ] - [ 0.0123118400000000, -0.0000010100000000, 0.0071111100000000 ] - [ 0.0118031200000000, 0.0001516600000000, 0.0067919500000000 ] - [ 0.0123118400000000, 0.0000010100000000, 0.0071111100000000 ] - [ 0.0115834500000000, 0.0000000000000000, -0.0076027400000000 ] - [ 0.0132878600000000, 0.0000000000000000, -0.0083889300000000 ] - [ 0.0122979700000000, 0.0000091900000000, -0.0072724300000000 ] - [ 0.0124290500000000, 0.0000493400000000, -0.0075156200000000 ] - [ 0.0122979700000000, -0.0000091900000000, -0.0072724300000000 ] - [ 0.0124290500000000, -0.0000493400000000, -0.0075156200000000 ] - [ -0.0041040600000000, 0.0000000000000000, 0.0004601100000000 ] - [ -0.0044676000000000, 0.0000000000000000, 0.0013886200000000 ] - [ -0.0035700900000000, -0.0000507800000000, 0.0013363700000000 ] - [ -0.0036819600000000, -0.0000961700000000, 0.0013884600000000 ] - [ -0.0035700900000000, 0.0000507800000000, 0.0013363700000000 ] - [ -0.0036819600000000, 0.0000961700000000, 0.0013884600000000 ] - [ 0.0057862600000000, 0.0004142300000000, -0.0023416700000000 ] - [ 0.0060833300000000, 0.0000304800000000, -0.0014221000000000 ] - [ 0.0057862600000000, -0.0004142300000000, -0.0023416700000000 ] - [ 0.0060833300000000, -0.0000304800000000, -0.0014221000000000 ] - [ 0.0061947500000000, 0.0000000000000000, -0.0013517800000000 ] - [ 0.0060947900000000, 0.0000000000000000, -0.0013370000000000 ] - [ 0.0063297100000000, 0.0001082500000000, 0.0006932200000000 ] - [ 0.0061336800000000, 0.0000005500000000, 0.0011911400000000 ] - [ 0.0063297100000000, -0.0001082500000000, 0.0006932200000000 ] - [ 0.0061336800000000, -0.0000005500000000, 0.0011911400000000 ] - [ 0.0061356300000000, 0.0000000000000000, 0.0011474400000000 ] - [ 0.0061268200000000, 0.0000000000000000, 0.0012349600000000 ] - [ -0.0036204300000000, 0.0000000000000000, -0.0013766000000000 ] - [ -0.0037189800000000, 0.0000000000000000, -0.0013178400000000 ] - [ -0.0033562900000000, 0.0000741000000000, -0.0013789200000000 ] - [ -0.0036667200000000, 0.0000044100000000, -0.0013377100000000 ] - [ -0.0033562900000000, -0.0000741000000000, -0.0013789200000000 ] - [ -0.0036667200000000, -0.0000044100000000, -0.0013377100000000 ] - [ 0.0028633100000000, -0.0003006400000000, 0.0013747600000000 ] - [ 0.0036224400000000, -0.0000171800000000, 0.0013694600000000 ] - [ 0.0028633100000000, 0.0003006400000000, 0.0013747600000000 ] - [ 0.0036224400000000, 0.0000171800000000, 0.0013694600000000 ] - [ 0.0034725100000000, 0.0000000000000000, 0.0013745000000000 ] - [ 0.0035739200000000, 0.0000000000000000, 0.0013503100000000 ] - [ -0.0056803600000000, 0.0000000000000000, 0.0006461500000000 ] - [ -0.0061820800000000, 0.0000000000000000, -0.0011743600000000 ] - [ -0.0060519800000000, 0.0000752400000000, -0.0009753600000000 ] - [ -0.0061747100000000, -0.0000072400000000, -0.0012351400000000 ] - [ -0.0060519800000000, -0.0000752400000000, -0.0009753600000000 ] - [ -0.0061747100000000, 0.0000072400000000, -0.0012351400000000 ] - [ -0.0060573300000000, 0.0000000000000000, 0.0014812700000000 ] - [ -0.0060634400000000, 0.0000000000000000, 0.0016153400000000 ] - [ -0.0061414000000000, -0.0000284300000000, 0.0013188700000000 ] - [ -0.0060981000000000, 0.0000093500000000, 0.0013771800000000 ] - [ -0.0061414000000000, 0.0000284300000000, 0.0013188700000000 ] - [ -0.0060981000000000, -0.0000093500000000, 0.0013771800000000 ] - [ 0.0036492400000000, -0.0007794600000000, -0.0023904600000000 ] - [ 0.0035799100000000, 0.0001356500000000, -0.0014290500000000 ] - [ 0.0036492400000000, 0.0007794600000000, -0.0023904600000000 ] - [ 0.0035799100000000, -0.0001356500000000, -0.0014290500000000 ] - [ 0.0037059200000000, 0.0000000000000000, -0.0013471500000000 ] - [ 0.0035066300000000, 0.0000000000000000, -0.0013915800000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0116239700000000, -0.0047324600000000, -0.0058060700000000 ] - [ 0.0094774800000000, 0.0000147100000000, -0.0037413900000000 ] - [ 0.0089456900000000, 0.0000000000000000, -0.0034055600000000 ] - [ 0.0095686500000000, 0.0000000000000000, -0.0036018500000000 ] - [ 0.0116239700000000, 0.0047324600000000, -0.0058060700000000 ] - [ 0.0094774800000000, -0.0000147100000000, -0.0037413900000000 ] - [ 0.0094892700000000, -0.0001311000000000, 0.0035775100000000 ] - [ 0.0096256300000000, 0.0004224900000000, 0.0047915900000000 ] - [ 0.0093080100000000, 0.0000000000000000, 0.0036027200000000 ] - [ 0.0095315700000000, 0.0000000000000000, 0.0040374300000000 ] - [ 0.0094892700000000, 0.0001311000000000, 0.0035775100000000 ] - [ 0.0096256300000000, -0.0004224900000000, 0.0047915900000000 ] - [ -0.0110952000000000, 0.0000000000000000, -0.0025683500000000 ] - [ -0.0090240700000000, 0.0000000000000000, -0.0035168600000000 ] - [ -0.0097423300000000, -0.0001993400000000, -0.0040766600000000 ] - [ -0.0091728200000000, -0.0000682000000000, -0.0035531400000000 ] - [ -0.0097423300000000, 0.0001993400000000, -0.0040766600000000 ] - [ -0.0091728200000000, 0.0000682000000000, -0.0035531400000000 ] - [ -0.0079810400000000, 0.0000000000000000, 0.0042985900000000 ] - [ -0.0071659300000000, 0.0000000000000000, 0.0025758900000000 ] - [ -0.0094547800000000, -0.0003288800000000, 0.0035761100000000 ] - [ -0.0087844400000000, 0.0000178500000000, 0.0034494600000000 ] - [ -0.0094547800000000, 0.0003288800000000, 0.0035761100000000 ] - [ -0.0087844400000000, -0.0000178500000000, 0.0034494600000000 ] - [ -0.1144406300000000, 0.0000000000000000, 0.0119994900000000 ] - [ -0.0121308000000000, 0.0000000000000000, 0.0071387500000000 ] - [ -0.0148922400000000, -0.0006108200000000, 0.0084412100000000 ] - [ -0.0121186600000000, -0.0001713800000000, 0.0070993200000000 ] - [ -0.0148922400000000, 0.0006108200000000, 0.0084412100000000 ] - [ -0.0121186600000000, 0.0001713800000000, 0.0070993200000000 ] - [ -0.0124075300000000, 0.0000000000000000, -0.0075730400000000 ] - [ -0.0124015400000000, 0.0000000000000000, -0.0068886400000000 ] - [ -0.0121381000000000, -0.0002987100000000, -0.0071724500000000 ] - [ -0.0121373200000000, -0.0000173100000000, -0.0071553200000000 ] - [ -0.0121381000000000, 0.0002987100000000, -0.0071724500000000 ] - [ -0.0121373200000000, 0.0000173100000000, -0.0071553200000000 ] - [ 0.0123143100000000, -0.0000393200000000, 0.0076189100000000 ] - [ 0.0124245400000000, -0.0000310300000000, 0.0071345600000000 ] - [ 0.0117759500000000, 0.0000000000000000, 0.0069889400000000 ] - [ 0.0122806400000000, 0.0000000000000000, 0.0071017900000000 ] - [ 0.0123143100000000, 0.0000393200000000, 0.0076189100000000 ] - [ 0.0124245400000000, 0.0000310300000000, 0.0071345600000000 ] - [ 0.0125606900000000, 0.0000127900000000, -0.0071423800000000 ] - [ 0.0244147900000000, 0.0122090900000000, -0.0106795400000000 ] - [ 0.0120456500000000, 0.0000000000000000, -0.0071133500000000 ] - [ 0.0138016000000000, 0.0000000000000000, -0.0082122200000000 ] - [ 0.0125606900000000, -0.0000127900000000, -0.0071423800000000 ] - [ 0.0244147900000000, -0.0122090900000000, -0.0106795400000000 ] - [ -0.0040645600000000, 0.0001983400000000, 0.0013709600000000 ] - [ -0.0009520200000000, 0.0036430900000000, 0.0006357000000000 ] - [ -0.0034245300000000, 0.0000000000000000, 0.0014023500000000 ] - [ -0.0039304000000000, 0.0000000000000000, 0.0013003900000000 ] - [ -0.0040645600000000, -0.0001983400000000, 0.0013709600000000 ] - [ -0.0009520200000000, -0.0036430900000000, 0.0006357000000000 ] - [ 0.0172979800000000, 0.0000000000000000, -0.0106292500000000 ] - [ 0.0060414700000000, 0.0000000000000000, -0.0011832700000000 ] - [ 0.0064942400000000, -0.0001033600000000, -0.0017763600000000 ] - [ 0.0060521700000000, 0.0000807400000000, -0.0012068900000000 ] - [ 0.0064942400000000, 0.0001033600000000, -0.0017763600000000 ] - [ 0.0060521700000000, -0.0000807400000000, -0.0012068900000000 ] - [ 0.0060103000000000, 0.0000000000000000, 0.0015884100000000 ] - [ 0.0058763800000000, 0.0000000000000000, 0.0009184200000000 ] - [ 0.0061156500000000, 0.0002116300000000, 0.0012315100000000 ] - [ 0.0060406000000000, 0.0000652900000000, 0.0012573300000000 ] - [ 0.0061156500000000, -0.0002116300000000, 0.0012315100000000 ] - [ 0.0060406000000000, -0.0000652900000000, 0.0012573300000000 ] - [ -0.0034023700000000, 0.0001818800000000, -0.0013780200000000 ] - [ -0.0037548600000000, 0.0000499200000000, -0.0013176300000000 ] - [ -0.0032026700000000, 0.0000000000000000, -0.0014161200000000 ] - [ -0.0037290800000000, 0.0000000000000000, -0.0013293900000000 ] - [ -0.0034023700000000, -0.0001818800000000, -0.0013780200000000 ] - [ -0.0037548600000000, -0.0000499200000000, -0.0013176300000000 ] - [ 0.0035180000000000, 0.0000000000000000, 0.0013511500000000 ] - [ 0.0037903200000000, 0.0000000000000000, 0.0014060000000000 ] - [ 0.0035653100000000, 0.0001390500000000, 0.0013871000000000 ] - [ 0.0033668500000000, 0.0000618200000000, 0.0014591800000000 ] - [ 0.0035653100000000, -0.0001390500000000, 0.0013871000000000 ] - [ 0.0033668500000000, -0.0000618200000000, 0.0014591800000000 ] - [ -0.0061325600000000, 0.0003670300000000, -0.0017606900000000 ] - [ -0.0062499600000000, 0.0000187700000000, -0.0012967600000000 ] - [ -0.0059406500000000, 0.0000000000000000, -0.0011129500000000 ] - [ -0.0062315300000000, 0.0000000000000000, -0.0012055200000000 ] - [ -0.0061325600000000, -0.0003670300000000, -0.0017606900000000 ] - [ -0.0062499600000000, -0.0000187700000000, -0.0012967600000000 ] - [ -0.0063051300000000, 0.0001265200000000, 0.0012909700000000 ] - [ -0.0064240700000000, -0.0003045000000000, 0.0020338600000000 ] - [ -0.0061270500000000, 0.0000000000000000, 0.0012451200000000 ] - [ -0.0062630700000000, 0.0000000000000000, 0.0015756600000000 ] - [ -0.0063051300000000, -0.0001265200000000, 0.0012909700000000 ] - [ -0.0064240700000000, 0.0003045000000000, 0.0020338600000000 ] - [ 0.0614655800000000, 0.0000000000000000, 0.0115406600000000 ] - [ 0.0032718100000000, 0.0000000000000000, -0.0013926100000000 ] - [ 0.0043036300000000, 0.0001500300000000, -0.0013539100000000 ] - [ 0.0033401600000000, 0.0001216500000000, -0.0013994600000000 ] - [ 0.0043036300000000, -0.0001500300000000, -0.0013539100000000 ] - [ 0.0033401600000000, -0.0001216500000000, -0.0013994600000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0069871700000000, 0.0047941900000000, -0.0013962700000000 ] - [ 0.0091849700000000, -0.0000131400000000, -0.0034951900000000 ] - [ 0.0097072900000000, 0.0000000000000000, -0.0038281400000000 ] - [ 0.0090923900000000, 0.0000000000000000, -0.0036349000000000 ] - [ 0.0069871700000000, -0.0047941900000000, -0.0013962700000000 ] - [ 0.0091849700000000, 0.0000131400000000, -0.0034951900000000 ] - [ 0.0091727300000000, 0.0001299900000000, 0.0036584400000000 ] - [ 0.0090269100000000, -0.0004144200000000, 0.0024568900000000 ] - [ 0.0093509000000000, 0.0000000000000000, 0.0036331700000000 ] - [ 0.0091290500000000, 0.0000000000000000, 0.0032009600000000 ] - [ 0.0091727300000000, -0.0001299900000000, 0.0036584400000000 ] - [ 0.0090269100000000, 0.0004144200000000, 0.0024568900000000 ] - [ -0.0075653900000000, 0.0000000000000000, -0.0046688500000000 ] - [ -0.0096283700000000, 0.0000000000000000, -0.0037190500000000 ] - [ -0.0089186300000000, 0.0001967600000000, -0.0031628300000000 ] - [ -0.0094824800000000, 0.0000684900000000, -0.0036826800000000 ] - [ -0.0089186300000000, -0.0001967600000000, -0.0031628300000000 ] - [ -0.0094824800000000, -0.0000684900000000, -0.0036826800000000 ] - [ -0.0106705800000000, 0.0000000000000000, 0.0029393500000000 ] - [ -0.0114285600000000, 0.0000000000000000, 0.0046119000000000 ] - [ -0.0092015100000000, 0.0003259000000000, 0.0036598100000000 ] - [ -0.0098665000000000, -0.0000148100000000, 0.0037839000000000 ] - [ -0.0092015100000000, -0.0003259000000000, 0.0036598100000000 ] - [ -0.0098665000000000, 0.0000148100000000, 0.0037839000000000 ] - [ 0.0928689700000000, 0.0000000000000000, 0.0038438200000000 ] - [ -0.0123499800000000, 0.0000000000000000, 0.0071964100000000 ] - [ -0.0096208900000000, 0.0006162000000000, 0.0059172100000000 ] - [ -0.0123651400000000, 0.0001730800000000, 0.0072311800000000 ] - [ -0.0096208900000000, -0.0006162000000000, 0.0059172100000000 ] - [ -0.0123651400000000, -0.0001730800000000, 0.0072311800000000 ] - [ -0.0120978500000000, 0.0000000000000000, -0.0067816400000000 ] - [ -0.0121110600000000, 0.0000000000000000, -0.0074506900000000 ] - [ -0.0123596700000000, 0.0002981200000000, -0.0071726900000000 ] - [ -0.0123660100000000, 0.0000186000000000, -0.0071897500000000 ] - [ -0.0123596700000000, -0.0002981200000000, -0.0071726900000000 ] - [ -0.0123660100000000, -0.0000186000000000, -0.0071897500000000 ] - [ 0.0121913700000000, 0.0000415500000000, 0.0067293500000000 ] - [ 0.0120897100000000, 0.0000337900000000, 0.0072142800000000 ] - [ 0.0127247900000000, 0.0000000000000000, 0.0073577200000000 ] - [ 0.0122362000000000, 0.0000000000000000, 0.0072495300000000 ] - [ 0.0121913700000000, -0.0000415500000000, 0.0067293500000000 ] - [ 0.0120897100000000, -0.0000337900000000, 0.0072142800000000 ] - [ 0.0119338500000000, -0.0000159900000000, -0.0071928100000000 ] - [ -0.0000052200000000, -0.0120645000000000, -0.0037193800000000 ] - [ 0.0124302200000000, 0.0000000000000000, -0.0072119500000000 ] - [ 0.0107139800000000, 0.0000000000000000, -0.0061329200000000 ] - [ 0.0119338500000000, 0.0000159900000000, -0.0071928100000000 ] - [ -0.0000052200000000, 0.0120645000000000, -0.0037193800000000 ] - [ -0.0030697300000000, -0.0001973400000000, 0.0013576000000000 ] - [ -0.0061456900000000, -0.0036306900000000, 0.0020969100000000 ] - [ -0.0036992300000000, 0.0000000000000000, 0.0013286800000000 ] - [ -0.0031960600000000, 0.0000000000000000, 0.0014297100000000 ] - [ -0.0030697300000000, 0.0001973400000000, 0.0013576000000000 ] - [ -0.0061456900000000, 0.0036306900000000, 0.0020969100000000 ] - [ -0.0048793500000000, 0.0000000000000000, 0.0077575700000000 ] - [ 0.0062300900000000, 0.0000000000000000, -0.0013593300000000 ] - [ 0.0057810200000000, 0.0001028000000000, -0.0007639200000000 ] - [ 0.0062197500000000, -0.0000803900000000, -0.0013312200000000 ] - [ 0.0057810200000000, -0.0001028000000000, -0.0007639200000000 ] - [ 0.0062197500000000, 0.0000803900000000, -0.0013312200000000 ] - [ 0.0062608400000000, 0.0000000000000000, 0.0009520500000000 ] - [ 0.0063889900000000, 0.0000000000000000, 0.0016122900000000 ] - [ 0.0061563900000000, -0.0002088700000000, 0.0013092900000000 ] - [ 0.0062323400000000, -0.0000653600000000, 0.0012837300000000 ] - [ 0.0061563900000000, 0.0002088700000000, 0.0013092900000000 ] - [ 0.0062323400000000, 0.0000653600000000, 0.0012837300000000 ] - [ -0.0037234300000000, -0.0001798000000000, -0.0013515000000000 ] - [ -0.0033778900000000, -0.0000501900000000, -0.0014098500000000 ] - [ -0.0039239000000000, 0.0000000000000000, -0.0013122300000000 ] - [ -0.0034033100000000, 0.0000000000000000, -0.0013986300000000 ] - [ -0.0037234300000000, 0.0001798000000000, -0.0013515000000000 ] - [ -0.0033778900000000, 0.0000501900000000, -0.0014098500000000 ] - [ 0.0036082300000000, 0.0000000000000000, 0.0013784400000000 ] - [ 0.0033442700000000, 0.0000000000000000, 0.0013210400000000 ] - [ 0.0035636300000000, -0.0001377300000000, 0.0013425100000000 ] - [ 0.0037634800000000, -0.0000619600000000, 0.0012698300000000 ] - [ 0.0035636300000000, 0.0001377300000000, 0.0013425100000000 ] - [ 0.0037634800000000, 0.0000619600000000, 0.0012698300000000 ] - [ -0.0061383000000000, -0.0003656100000000, -0.0007796100000000 ] - [ -0.0060232100000000, -0.0000203100000000, -0.0012466900000000 ] - [ -0.0063278900000000, 0.0000000000000000, -0.0014274500000000 ] - [ -0.0060401300000000, 0.0000000000000000, -0.0013368900000000 ] - [ -0.0061383000000000, 0.0003656100000000, -0.0007796100000000 ] - [ -0.0060232100000000, 0.0000203100000000, -0.0012466900000000 ] - [ -0.0059682000000000, -0.0001257900000000, 0.0012506000000000 ] - [ -0.0058363900000000, 0.0002948900000000, 0.0005078300000000 ] - [ -0.0061436400000000, 0.0000000000000000, 0.0012874000000000 ] - [ -0.0060077100000000, 0.0000000000000000, 0.0009619500000000 ] - [ -0.0059682000000000, 0.0001257900000000, 0.0012506000000000 ] - [ -0.0058363900000000, -0.0002948900000000, 0.0005078300000000 ] - [ -0.0573723900000000, 0.0000000000000000, -0.0153951400000000 ] - [ 0.0038550400000000, 0.0000000000000000, -0.0013365900000000 ] - [ 0.0028311800000000, -0.0001557200000000, -0.0013778500000000 ] - [ 0.0037864400000000, -0.0001210000000000, -0.0013309100000000 ] - [ 0.0028311800000000, 0.0001557200000000, -0.0013778500000000 ] - [ 0.0037864400000000, 0.0001210000000000, -0.0013309100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0053013500000000, 0.0034556300000000, -0.0012963100000000 ] - [ 0.0097473400000000, -0.0001106300000000, -0.0034194100000000 ] - [ 0.0093290000000000, 0.0001705600000000, -0.0036189600000000 ] - [ 0.0093281200000000, 0.0002228400000000, -0.0036188600000000 ] - [ 0.0132797600000000, 0.0034110400000000, -0.0058981500000000 ] - [ 0.0089104800000000, -0.0001091700000000, -0.0038166800000000 ] - [ 0.0093882800000000, -0.0000147200000000, 0.0036020600000000 ] - [ 0.0098524200000000, 0.0009249400000000, 0.0053515100000000 ] - [ 0.0093283000000000, 0.0000334400000000, 0.0036185900000000 ] - [ 0.0093282300000000, 0.0002688500000000, 0.0036173300000000 ] - [ 0.0092686500000000, -0.0000146200000000, 0.0036345500000000 ] - [ 0.0088214900000000, 0.0009146300000000, 0.0019124700000000 ] - [ -0.0093277000000000, -0.0019626000000000, -0.0036188200000000 ] - [ -0.0093286500000000, -0.0000917200000000, -0.0036184400000000 ] - [ -0.0096493800000000, 0.0004270400000000, -0.0037708400000000 ] - [ -0.0092355600000000, 0.0000509900000000, -0.0036210200000000 ] - [ -0.0090072600000000, 0.0004237800000000, -0.0034664100000000 ] - [ -0.0094213100000000, 0.0000507600000000, -0.0036164100000000 ] - [ -0.0093280500000000, 0.0001025400000000, 0.0036176300000000 ] - [ -0.0093248400000000, -0.0024124200000000, 0.0036170300000000 ] - [ -0.0093731300000000, 0.0000092100000000, 0.0036082300000000 ] - [ -0.0092682800000000, 0.0002563000000000, 0.0035681000000000 ] - [ -0.0092830800000000, 0.0000100500000000, 0.0036278400000000 ] - [ -0.0093858800000000, 0.0002480100000000, 0.0036675400000000 ] - [ -0.0131070100000000, -0.1014511300000000, 0.0077409700000000 ] - [ -0.0122431600000000, 0.0000294300000000, 0.0071638000000000 ] - [ -0.0116284000000000, 0.0013154900000000, 0.0066323800000000 ] - [ -0.0120650300000000, -0.0000013900000000, 0.0071576900000000 ] - [ -0.0128590700000000, 0.0012753100000000, 0.0076828700000000 ] - [ -0.0124148300000000, -0.0000058000000000, 0.0071694700000000 ] - [ -0.0122440500000000, -0.0000485300000000, -0.0071637300000000 ] - [ -0.0122362100000000, -0.0000474600000000, -0.0071636700000000 ] - [ -0.0122279600000000, 0.0000692200000000, -0.0071615400000000 ] - [ -0.0119393700000000, 0.0000692200000000, -0.0070177300000000 ] - [ -0.0122590600000000, 0.0000686000000000, -0.0071664600000000 ] - [ -0.0125323100000000, 0.0000700600000000, -0.0073040900000000 ] - [ 0.0122023400000000, 0.0000140500000000, 0.0070979500000000 ] - [ 0.0122082300000000, -0.0001130600000000, 0.0069492000000000 ] - [ 0.0122424800000000, -0.0000376600000000, 0.0071638300000000 ] - [ 0.0122414800000000, 0.0002219600000000, 0.0071665800000000 ] - [ 0.0122857300000000, 0.0000114000000000, 0.0072265600000000 ] - [ 0.0122711700000000, -0.0001159500000000, 0.0073807000000000 ] - [ 0.0122520900000000, -0.0000526100000000, -0.0071404600000000 ] - [ 0.0246995100000000, 0.0416306800000000, -0.0156956600000000 ] - [ 0.0122267600000000, 0.0001008600000000, -0.0071531700000000 ] - [ 0.0122493000000000, -0.0000351300000000, -0.0071661200000000 ] - [ 0.0122232600000000, -0.0000547300000000, -0.0071870000000000 ] - [ 0.0004189800000000, 0.0404017600000000, 0.0009277600000000 ] - [ -0.0036515300000000, 0.0000401400000000, 0.0013570000000000 ] - [ -0.0058160400000000, -0.0009846100000000, 0.0011077300000000 ] - [ -0.0035615700000000, -0.0000736400000000, 0.0013668200000000 ] - [ -0.0035652700000000, 0.0000128100000000, 0.0013657000000000 ] - [ -0.0034768200000000, 0.0000396800000000, 0.0013748800000000 ] - [ -0.0013347200000000, -0.0009838300000000, 0.0016225100000000 ] - [ 0.0062017000000000, 0.0083062700000000, -0.0015261300000000 ] - [ 0.0061361400000000, 0.0000630600000000, -0.0012662400000000 ] - [ 0.0063284800000000, -0.0003293000000000, -0.0015302800000000 ] - [ 0.0060800700000000, -0.0000270400000000, -0.0012551500000000 ] - [ 0.0059451900000000, -0.0003232100000000, -0.0010046700000000 ] - [ 0.0061923900000000, -0.0000271900000000, -0.0012772800000000 ] - [ 0.0061356900000000, 0.0000231200000000, 0.0012643200000000 ] - [ 0.0061360500000000, 0.0002695300000000, 0.0012670600000000 ] - [ 0.0061200500000000, 0.0000126500000000, 0.0012811000000000 ] - [ 0.0060391900000000, -0.0001150000000000, 0.0011753900000000 ] - [ 0.0061520400000000, 0.0000121300000000, 0.0012517600000000 ] - [ 0.0062319100000000, -0.0001149400000000, 0.0013539700000000 ] - [ -0.0034500600000000, 0.0000953500000000, -0.0013111400000000 ] - [ -0.0036706300000000, 0.0000771000000000, -0.0013338200000000 ] - [ -0.0035628600000000, -0.0000774100000000, -0.0013666700000000 ] - [ -0.0035661700000000, -0.0001338900000000, -0.0013648600000000 ] - [ -0.0036739500000000, 0.0000945000000000, -0.0014227300000000 ] - [ -0.0034573700000000, 0.0000770100000000, -0.0013983700000000 ] - [ 0.0035626400000000, 0.0000371300000000, 0.0013658500000000 ] - [ 0.0035653000000000, 0.0002178400000000, 0.0013649600000000 ] - [ 0.0035644800000000, -0.0000181900000000, 0.0013738900000000 ] - [ 0.0033582300000000, -0.0001271100000000, 0.0014618600000000 ] - [ 0.0035652100000000, -0.0000182300000000, 0.0013564700000000 ] - [ 0.0037684100000000, -0.0001269200000000, 0.0012697500000000 ] - [ -0.0060558600000000, 0.0000529300000000, -0.0011794900000000 ] - [ -0.0062076400000000, 0.0000921100000000, -0.0011301400000000 ] - [ -0.0061355800000000, -0.0000558100000000, -0.0012649300000000 ] - [ -0.0061353500000000, -0.0001843000000000, -0.0012691400000000 ] - [ -0.0062150900000000, 0.0000523500000000, -0.0013488400000000 ] - [ -0.0060640700000000, 0.0000916100000000, -0.0014017900000000 ] - [ -0.0061449100000000, 0.0000189900000000, 0.0012624700000000 ] - [ -0.0070488300000000, -0.0012444600000000, 0.0036476600000000 ] - [ -0.0061360900000000, -0.0000426400000000, 0.0012631200000000 ] - [ -0.0061365100000000, 0.0000221000000000, 0.0012668100000000 ] - [ -0.0061275300000000, 0.0000185100000000, 0.0012692600000000 ] - [ -0.0052323600000000, -0.0012432000000000, -0.0010974700000000 ] - [ 0.0038033700000000, 0.0076395100000000, -0.0013136700000000 ] - [ 0.0035644800000000, 0.0000926300000000, -0.0013657900000000 ] - [ 0.0039761600000000, -0.0003590800000000, -0.0014201200000000 ] - [ 0.0033253000000000, -0.0000377000000000, -0.0013999500000000 ] - [ 0.0031559400000000, -0.0003528100000000, -0.0013123100000000 ] - [ 0.0038032500000000, -0.0000378800000000, -0.0013320400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0070983700000000, 0.0027511200000000, -0.0038234300000000 ] - [ 0.0091728600000000, 0.0000878700000000, -0.0038514100000000 ] - [ 0.0094793400000000, 0.0000000000000000, -0.0037749000000000 ] - [ 0.0092298800000000, 0.0000000000000000, -0.0037077700000000 ] - [ 0.0070983700000000, -0.0027511200000000, -0.0038234300000000 ] - [ 0.0091728600000000, -0.0000878700000000, -0.0038514100000000 ] - [ 0.0092700800000000, 0.0000505800000000, 0.0035133300000000 ] - [ 0.0107194100000000, 0.0025384000000000, 0.0040474400000000 ] - [ 0.0093453300000000, 0.0000000000000000, 0.0035589400000000 ] - [ 0.0092349200000000, 0.0000000000000000, 0.0033212800000000 ] - [ 0.0092700800000000, -0.0000505800000000, 0.0035133300000000 ] - [ 0.0107194100000000, -0.0025384000000000, 0.0040474400000000 ] - [ -0.0086860600000000, 0.0000000000000000, 0.0053496200000000 ] - [ -0.0092848100000000, 0.0000000000000000, -0.0035025500000000 ] - [ -0.0093305700000000, 0.0002593100000000, -0.0032358500000000 ] - [ -0.0093554800000000, 0.0000245100000000, -0.0035604700000000 ] - [ -0.0093305700000000, -0.0002593100000000, -0.0032358500000000 ] - [ -0.0093554800000000, -0.0000245100000000, -0.0035604700000000 ] - [ -0.0091158200000000, 0.0000000000000000, 0.0040453500000000 ] - [ -0.0101020800000000, 0.0000000000000000, 0.0048206500000000 ] - [ -0.0092610500000000, 0.0000420200000000, 0.0037138700000000 ] - [ -0.0094269500000000, 0.0000963800000000, 0.0039551900000000 ] - [ -0.0092610500000000, -0.0000420200000000, 0.0037138700000000 ] - [ -0.0094269500000000, -0.0000963800000000, 0.0039551900000000 ] - [ -0.0076872300000000, 0.0000000000000000, -0.1125796100000000 ] - [ -0.0122513500000000, 0.0000000000000000, 0.0070914900000000 ] - [ -0.0109759500000000, 0.0005279900000000, 0.0058711800000000 ] - [ -0.0122881600000000, 0.0000063000000000, 0.0070959000000000 ] - [ -0.0109759500000000, -0.0005279900000000, 0.0058711800000000 ] - [ -0.0122881600000000, -0.0000063000000000, 0.0070959000000000 ] - [ -0.0124993400000000, 0.0000000000000000, -0.0071363400000000 ] - [ -0.0118578000000000, 0.0000000000000000, -0.0071514000000000 ] - [ -0.0122319100000000, 0.0001454600000000, -0.0073560600000000 ] - [ -0.0122558800000000, 0.0000085900000000, -0.0073729100000000 ] - [ -0.0122319100000000, -0.0001454600000000, -0.0073560600000000 ] - [ -0.0122558800000000, -0.0000085900000000, -0.0073729100000000 ] - [ 0.0117789700000000, 0.0000600700000000, 0.0073790700000000 ] - [ 0.0122903600000000, 0.0002095000000000, 0.0072628800000000 ] - [ 0.0124102100000000, 0.0000000000000000, 0.0073164200000000 ] - [ 0.0123234100000000, 0.0000000000000000, 0.0073517400000000 ] - [ 0.0117789700000000, -0.0000600700000000, 0.0073790700000000 ] - [ 0.0122903600000000, -0.0002095000000000, 0.0072628800000000 ] - [ 0.0122505500000000, 0.0000228700000000, -0.0070954200000000 ] - [ 0.0087440400000000, -0.0083076800000000, 0.0038385900000000 ] - [ 0.0122640300000000, 0.0000000000000000, -0.0071054100000000 ] - [ 0.0111906700000000, 0.0000000000000000, -0.0066538600000000 ] - [ 0.0122505500000000, -0.0000228700000000, -0.0070954200000000 ] - [ 0.0087440400000000, 0.0083076800000000, 0.0038385900000000 ] - [ -0.0035943200000000, 0.0000366600000000, 0.0013833300000000 ] - [ -0.0014848100000000, 0.0020793100000000, 0.0010071100000000 ] - [ -0.0036016600000000, 0.0000000000000000, 0.0013431200000000 ] - [ -0.0033762500000000, 0.0000000000000000, 0.0013735000000000 ] - [ -0.0035943200000000, -0.0000366600000000, 0.0013833300000000 ] - [ -0.0014848100000000, -0.0020793100000000, 0.0010071100000000 ] - [ -0.0080630300000000, 0.0000000000000000, 0.0703484400000000 ] - [ 0.0061520100000000, 0.0000000000000000, -0.0012263200000000 ] - [ 0.0060072600000000, -0.0001884400000000, -0.0009256600000000 ] - [ 0.0061563600000000, -0.0000036300000000, -0.0012334200000000 ] - [ 0.0060072600000000, 0.0001884400000000, -0.0009256600000000 ] - [ 0.0061563600000000, 0.0000036300000000, -0.0012334200000000 ] - [ 0.0062732700000000, 0.0000000000000000, 0.0012993300000000 ] - [ 0.0056958100000000, 0.0000000000000000, 0.0011110300000000 ] - [ 0.0061455600000000, -0.0000764200000000, 0.0013133500000000 ] - [ 0.0061221400000000, -0.0000653600000000, 0.0014592700000000 ] - [ 0.0061455600000000, 0.0000764200000000, 0.0013133500000000 ] - [ 0.0061221400000000, 0.0000653600000000, 0.0014592700000000 ] - [ -0.0030454700000000, -0.0002329100000000, -0.0017538900000000 ] - [ -0.0036850400000000, -0.0000981100000000, -0.0013633900000000 ] - [ -0.0036665500000000, 0.0000000000000000, -0.0013206300000000 ] - [ -0.0035856800000000, 0.0000000000000000, -0.0014007200000000 ] - [ -0.0030454700000000, 0.0002329100000000, -0.0017538900000000 ] - [ -0.0036850400000000, 0.0000981100000000, -0.0013633900000000 ] - [ 0.0039000600000000, 0.0000000000000000, 0.0012634500000000 ] - [ 0.0029909700000000, 0.0000000000000000, 0.0012243800000000 ] - [ 0.0036131000000000, -0.0000964100000000, 0.0013903000000000 ] - [ 0.0034788100000000, -0.0001188800000000, 0.0013883800000000 ] - [ 0.0036131000000000, 0.0000964100000000, 0.0013903000000000 ] - [ 0.0034788100000000, 0.0001188800000000, 0.0013883800000000 ] - [ -0.0060587600000000, -0.0000758100000000, -0.0015937100000000 ] - [ -0.0061660100000000, -0.0000948200000000, -0.0014062600000000 ] - [ -0.0061835200000000, 0.0000000000000000, -0.0013716600000000 ] - [ -0.0061071000000000, 0.0000000000000000, -0.0013680900000000 ] - [ -0.0060587600000000, 0.0000758100000000, -0.0015937100000000 ] - [ -0.0061660100000000, 0.0000948200000000, -0.0014062600000000 ] - [ -0.0061374200000000, 0.0000023500000000, 0.0012217000000000 ] - [ -0.0082001400000000, -0.0043761200000000, 0.0034671700000000 ] - [ -0.0061454000000000, 0.0000000000000000, 0.0012297200000000 ] - [ -0.0060690900000000, 0.0000000000000000, 0.0010201300000000 ] - [ -0.0061374200000000, -0.0000023500000000, 0.0012217000000000 ] - [ -0.0082001400000000, 0.0043761200000000, 0.0034671700000000 ] - [ 0.0217415200000000, 0.0000000000000000, 0.0125606000000000 ] - [ 0.0036130500000000, 0.0000000000000000, -0.0013704500000000 ] - [ 0.0032237500000000, 0.0001167700000000, -0.0013566600000000 ] - [ 0.0036454400000000, 0.0000116500000000, -0.0013593100000000 ] - [ 0.0032237500000000, -0.0001167700000000, -0.0013566600000000 ] - [ 0.0036454400000000, -0.0000116500000000, -0.0013593100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0115477900000000, -0.0027428700000000, -0.0034113600000000 ] - [ 0.0094869600000000, -0.0000887400000000, -0.0033794900000000 ] - [ 0.0091743100000000, 0.0000000000000000, -0.0034548500000000 ] - [ 0.0094310000000000, 0.0000000000000000, -0.0035232400000000 ] - [ 0.0115477900000000, 0.0027428700000000, -0.0034113600000000 ] - [ 0.0094869600000000, 0.0000887400000000, -0.0033794900000000 ] - [ 0.0093914500000000, -0.0000514600000000, 0.0037191000000000 ] - [ 0.0079554700000000, -0.0025134000000000, 0.0032184800000000 ] - [ 0.0093152500000000, 0.0000000000000000, 0.0036731000000000 ] - [ 0.0094276700000000, 0.0000000000000000, 0.0039131800000000 ] - [ 0.0093914500000000, 0.0000514600000000, 0.0037191000000000 ] - [ 0.0079554700000000, 0.0025134000000000, 0.0032184800000000 ] - [ -0.0100197100000000, 0.0000000000000000, -0.0128223600000000 ] - [ -0.0093723100000000, 0.0000000000000000, -0.0037310800000000 ] - [ -0.0093315400000000, -0.0002599000000000, -0.0040009600000000 ] - [ -0.0093029700000000, -0.0000249100000000, -0.0036721700000000 ] - [ -0.0093315400000000, 0.0002599000000000, -0.0040009600000000 ] - [ -0.0093029700000000, 0.0000249100000000, -0.0036721700000000 ] - [ -0.0095430600000000, 0.0000000000000000, 0.0031881800000000 ] - [ -0.0085308300000000, 0.0000000000000000, 0.0024053700000000 ] - [ -0.0093979900000000, -0.0000429800000000, 0.0035177900000000 ] - [ -0.0092287100000000, -0.0000957100000000, 0.0032727100000000 ] - [ -0.0093979900000000, 0.0000429800000000, 0.0035177900000000 ] - [ -0.0092287100000000, 0.0000957100000000, 0.0032727100000000 ] - [ -0.0159093500000000, 0.0000000000000000, 0.1229959300000000 ] - [ -0.0122221700000000, 0.0000000000000000, 0.0072297900000000 ] - [ -0.0135245200000000, -0.0005251200000000, 0.0084597600000000 ] - [ -0.0121832100000000, -0.0000069600000000, 0.0072275400000000 ] - [ -0.0135245200000000, 0.0005251200000000, 0.0084597600000000 ] - [ -0.0121832100000000, 0.0000069600000000, 0.0072275400000000 ] - [ -0.0119620000000000, 0.0000000000000000, -0.0071915800000000 ] - [ -0.0126514600000000, 0.0000000000000000, -0.0071984000000000 ] - [ -0.0122254900000000, -0.0001449800000000, -0.0069676100000000 ] - [ -0.0122544300000000, -0.0000025200000000, -0.0069751300000000 ] - [ -0.0122254900000000, 0.0001449800000000, -0.0069676100000000 ] - [ -0.0122544300000000, 0.0000025200000000, -0.0069751300000000 ] - [ 0.0126865000000000, -0.0000640800000000, 0.0069477700000000 ] - [ 0.0122180800000000, -0.0002189200000000, 0.0070866300000000 ] - [ 0.0120580300000000, 0.0000000000000000, 0.0070128400000000 ] - [ 0.0121836900000000, 0.0000000000000000, 0.0069985800000000 ] - [ 0.0126865000000000, 0.0000640800000000, 0.0069477700000000 ] - [ 0.0122180800000000, 0.0002189200000000, 0.0070866300000000 ] - [ 0.0122243100000000, -0.0000235500000000, -0.0072274500000000 ] - [ 0.0157308500000000, 0.0083145100000000, -0.0180530700000000 ] - [ 0.0122003500000000, 0.0000000000000000, -0.0072132800000000 ] - [ 0.0133043100000000, 0.0000000000000000, -0.0076835500000000 ] - [ 0.0122243100000000, 0.0000235500000000, -0.0072274500000000 ] - [ 0.0157308500000000, -0.0083145100000000, -0.0180530700000000 ] - [ -0.0035303000000000, -0.0000359600000000, 0.0013479700000000 ] - [ -0.0056487800000000, -0.0020976000000000, 0.0017134500000000 ] - [ -0.0035201100000000, 0.0000000000000000, 0.0013884800000000 ] - [ -0.0037526400000000, 0.0000000000000000, 0.0013556200000000 ] - [ -0.0035303000000000, 0.0000359600000000, 0.0013479700000000 ] - [ -0.0056487800000000, 0.0020976000000000, 0.0017134500000000 ] - [ 0.0195036900000000, 0.0000000000000000, -0.0691832200000000 ] - [ 0.0061182700000000, 0.0000000000000000, -0.0013070600000000 ] - [ 0.0062673600000000, 0.0001854400000000, -0.0016115600000000 ] - [ 0.0061141600000000, 0.0000040200000000, -0.0012976400000000 ] - [ 0.0062673600000000, -0.0001854400000000, -0.0016115600000000 ] - [ 0.0061141600000000, -0.0000040200000000, -0.0012976400000000 ] - [ 0.0059965100000000, 0.0000000000000000, 0.0012398400000000 ] - [ 0.0065746600000000, 0.0000000000000000, 0.0014290400000000 ] - [ 0.0061250300000000, 0.0000779900000000, 0.0012203400000000 ] - [ 0.0061486000000000, 0.0000655300000000, 0.0010763100000000 ] - [ 0.0061250300000000, -0.0000779900000000, 0.0012203400000000 ] - [ 0.0061486000000000, -0.0000655300000000, 0.0010763100000000 ] - [ -0.0040791800000000, 0.0002339700000000, -0.0009729200000000 ] - [ -0.0034405400000000, 0.0000980900000000, -0.0013668600000000 ] - [ -0.0034584700000000, 0.0000000000000000, -0.0014100200000000 ] - [ -0.0035436500000000, 0.0000000000000000, -0.0013278700000000 ] - [ -0.0040791800000000, -0.0002339700000000, -0.0009729200000000 ] - [ -0.0034405400000000, -0.0000980900000000, -0.0013668600000000 ] - [ 0.0032205200000000, 0.0000000000000000, 0.0014685700000000 ] - [ 0.0041374900000000, 0.0000000000000000, 0.0015075300000000 ] - [ 0.0035078500000000, 0.0000975100000000, 0.0013414200000000 ] - [ 0.0036482500000000, 0.0001204200000000, 0.0013423400000000 ] - [ 0.0035078500000000, -0.0000975100000000, 0.0013414200000000 ] - [ 0.0036482500000000, -0.0001204200000000, 0.0013423400000000 ] - [ -0.0062102500000000, 0.0000763000000000, -0.0009394500000000 ] - [ -0.0061057300000000, 0.0000948100000000, -0.0011299800000000 ] - [ -0.0060867300000000, 0.0000000000000000, -0.0011667400000000 ] - [ -0.0061651600000000, 0.0000000000000000, -0.0011722500000000 ] - [ -0.0062102500000000, -0.0000763000000000, -0.0009394500000000 ] - [ -0.0061057300000000, -0.0000948100000000, -0.0011299800000000 ] - [ -0.0061350100000000, -0.0000018400000000, 0.0013103700000000 ] - [ -0.0040609100000000, 0.0043817700000000, -0.0009552200000000 ] - [ -0.0061259200000000, 0.0000000000000000, 0.0013005300000000 ] - [ -0.0062026100000000, 0.0000000000000000, 0.0015193000000000 ] - [ -0.0061350100000000, 0.0000018400000000, 0.0013103700000000 ] - [ -0.0040609100000000, -0.0043817700000000, -0.0009552200000000 ] - [ -0.0146221700000000, 0.0000000000000000, -0.0150634800000000 ] - [ 0.0035060700000000, 0.0000000000000000, -0.0013615400000000 ] - [ 0.0039020300000000, -0.0001158900000000, -0.0013757400000000 ] - [ 0.0034731400000000, -0.0000113100000000, -0.0013730900000000 ] - [ 0.0039020300000000, 0.0001158900000000, -0.0013757400000000 ] - [ 0.0034731400000000, 0.0000113100000000, -0.0013730900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0107127300000000, 0.0000000000000000, -0.0030710300000000 ] - [ 0.0085825300000000, 0.0000000000000000, -0.0027107300000000 ] - [ 0.0093224300000000, -0.0003512600000000, -0.0036132600000000 ] - [ 0.0091832300000000, 0.0001797900000000, -0.0035009900000000 ] - [ 0.0093224300000000, 0.0003512600000000, -0.0036132600000000 ] - [ 0.0091832300000000, -0.0001797900000000, -0.0035009900000000 ] - [ 0.0109915700000000, 0.0000000000000000, 0.0035659900000000 ] - [ 0.0087312900000000, 0.0000000000000000, 0.0034591100000000 ] - [ 0.0097303800000000, -0.0000377500000000, 0.0038281600000000 ] - [ 0.0090642400000000, -0.0000422900000000, 0.0035142800000000 ] - [ 0.0097303800000000, 0.0000377500000000, 0.0038281600000000 ] - [ 0.0090642400000000, 0.0000422900000000, 0.0035142800000000 ] - [ -0.0096633200000000, 0.0001444800000000, -0.0035583500000000 ] - [ -0.0091033200000000, -0.0004445200000000, -0.0043219600000000 ] - [ -0.0096633200000000, -0.0001444800000000, -0.0035583500000000 ] - [ -0.0091033200000000, 0.0004445200000000, -0.0043219600000000 ] - [ -0.0094300400000000, 0.0000000000000000, -0.0036093100000000 ] - [ -0.0092592600000000, 0.0000000000000000, -0.0037107000000000 ] - [ -0.0081356500000000, 0.0001549000000000, 0.0035409000000000 ] - [ -0.0098851100000000, -0.0000549500000000, 0.0036003200000000 ] - [ -0.0081356500000000, -0.0001549000000000, 0.0035409000000000 ] - [ -0.0098851100000000, 0.0000549500000000, 0.0036003200000000 ] - [ -0.0090935300000000, 0.0000000000000000, 0.0034757200000000 ] - [ -0.0095403500000000, 0.0000000000000000, 0.0036731900000000 ] - [ -0.0127428100000000, -0.0000867700000000, 0.0071284700000000 ] - [ -0.0096708100000000, -0.0022545200000000, 0.0092452000000000 ] - [ -0.0127428100000000, 0.0000867700000000, 0.0071284700000000 ] - [ -0.0096708100000000, 0.0022545200000000, 0.0092452000000000 ] - [ -0.0121062800000000, 0.0000000000000000, 0.0071231000000000 ] - [ -0.0126231400000000, 0.0000000000000000, 0.0073565000000000 ] - [ -0.0120884000000000, 0.0001117700000000, -0.0076805300000000 ] - [ -0.0124349800000000, -0.0001069400000000, -0.0070407100000000 ] - [ -0.0120884000000000, -0.0001117700000000, -0.0076805300000000 ] - [ -0.0124349800000000, 0.0001069400000000, -0.0070407100000000 ] - [ -0.0118828800000000, 0.0000000000000000, -0.0070597300000000 ] - [ -0.0124097600000000, 0.0000000000000000, -0.0071443900000000 ] - [ 0.0124755200000000, 0.0000000000000000, 0.0077351300000000 ] - [ 0.0122028100000000, 0.0000000000000000, 0.0068232500000000 ] - [ 0.0120551700000000, -0.0002078300000000, 0.0072497300000000 ] - [ 0.0122501400000000, 0.0000000100000000, 0.0071086800000000 ] - [ 0.0120551700000000, 0.0002078300000000, 0.0072497300000000 ] - [ 0.0122501400000000, -0.0000000100000000, 0.0071086800000000 ] - [ 0.0701863200000000, 0.0000000000000000, 0.0104284000000000 ] - [ 0.0119542900000000, 0.0000000000000000, -0.0071041300000000 ] - [ 0.0129920300000000, 0.0004109000000000, -0.0075010600000000 ] - [ 0.0120226100000000, -0.0002391000000000, -0.0070709500000000 ] - [ 0.0129920300000000, -0.0004109000000000, -0.0075010600000000 ] - [ 0.0120226100000000, 0.0002391000000000, -0.0070709500000000 ] - [ -0.0758754900000000, 0.0000000000000000, -0.0189600900000000 ] - [ -0.0029000000000000, 0.0000000000000000, 0.0014118900000000 ] - [ -0.0042138800000000, -0.0000481500000000, 0.0013529900000000 ] - [ -0.0031368600000000, 0.0000983200000000, 0.0014003800000000 ] - [ -0.0042138800000000, 0.0000481500000000, 0.0013529900000000 ] - [ -0.0031368600000000, -0.0000983200000000, 0.0014003800000000 ] - [ 0.0064181700000000, -0.0001480400000000, -0.0013219400000000 ] - [ 0.0060395400000000, 0.0003309900000000, -0.0018414300000000 ] - [ 0.0064181700000000, 0.0001480400000000, -0.0013219400000000 ] - [ 0.0060395400000000, -0.0003309900000000, -0.0018414300000000 ] - [ 0.0061865500000000, 0.0000000000000000, -0.0012571500000000 ] - [ 0.0060867200000000, 0.0000000000000000, -0.0013237200000000 ] - [ 0.0060373300000000, -0.0003221100000000, 0.0018043000000000 ] - [ 0.0063222900000000, 0.0000586700000000, 0.0012415600000000 ] - [ 0.0060373300000000, 0.0003221100000000, 0.0018043000000000 ] - [ 0.0063222900000000, -0.0000586700000000, 0.0012415600000000 ] - [ 0.0059991200000000, 0.0000000000000000, 0.0011551000000000 ] - [ 0.0062821500000000, 0.0000000000000000, 0.0012543700000000 ] - [ -0.0035053100000000, 0.0000000000000000, -0.0013149600000000 ] - [ -0.0034993500000000, 0.0000000000000000, -0.0013158500000000 ] - [ -0.0034862000000000, 0.0000902200000000, -0.0014184300000000 ] - [ -0.0034831800000000, -0.0000535800000000, -0.0013548000000000 ] - [ -0.0034862000000000, -0.0000902200000000, -0.0014184300000000 ] - [ -0.0034831800000000, 0.0000535800000000, -0.0013548000000000 ] - [ 0.0031186700000000, -0.0000972700000000, 0.0015108700000000 ] - [ 0.0038943200000000, 0.0000190700000000, 0.0013028800000000 ] - [ 0.0031186700000000, 0.0000972700000000, 0.0015108700000000 ] - [ 0.0038943200000000, -0.0000190700000000, 0.0013028800000000 ] - [ 0.0033048800000000, 0.0000000000000000, 0.0014012300000000 ] - [ 0.0038064100000000, 0.0000000000000000, 0.0013038000000000 ] - [ -0.0060169800000000, 0.0000000000000000, -0.0017702600000000 ] - [ -0.0058801300000000, 0.0000000000000000, -0.0009186100000000 ] - [ -0.0060703500000000, 0.0001914700000000, -0.0012646200000000 ] - [ -0.0060568700000000, -0.0000637700000000, -0.0012037400000000 ] - [ -0.0060703500000000, -0.0001914700000000, -0.0012646200000000 ] - [ -0.0060568700000000, 0.0000637700000000, -0.0012037400000000 ] - [ -0.0051585500000000, 0.0000000000000000, 0.0013862400000000 ] - [ -0.0059019100000000, 0.0000000000000000, 0.0011193500000000 ] - [ -0.0064144500000000, -0.0000626700000000, 0.0014846700000000 ] - [ -0.0059839200000000, 0.0000724300000000, 0.0011687900000000 ] - [ -0.0064144500000000, 0.0000626700000000, 0.0014846700000000 ] - [ -0.0059839200000000, -0.0000724300000000, 0.0011687900000000 ] - [ 0.0043920900000000, -0.0002385600000000, -0.0013535300000000 ] - [ 0.0049719100000000, 0.0017462000000000, -0.0017864700000000 ] - [ 0.0043920900000000, 0.0002385600000000, -0.0013535300000000 ] - [ 0.0049719100000000, -0.0017462000000000, -0.0017864700000000 ] - [ 0.0036067900000000, 0.0000000000000000, -0.0013753600000000 ] - [ 0.0034843800000000, 0.0000000000000000, -0.0013251700000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0080490800000000, 0.0000000000000000, -0.0041060600000000 ] - [ 0.0100657600000000, 0.0000000000000000, -0.0045247400000000 ] - [ 0.0093340400000000, 0.0003493300000000, -0.0036237900000000 ] - [ 0.0094702800000000, -0.0001789200000000, -0.0037348700000000 ] - [ 0.0093340400000000, -0.0003493300000000, -0.0036237900000000 ] - [ 0.0094702800000000, 0.0001789200000000, -0.0037348700000000 ] - [ 0.0076689900000000, 0.0000000000000000, 0.0036774500000000 ] - [ 0.0099201900000000, 0.0000000000000000, 0.0037752500000000 ] - [ 0.0089268400000000, 0.0000385500000000, 0.0034102900000000 ] - [ 0.0095913800000000, 0.0000421600000000, 0.0037207300000000 ] - [ 0.0089268400000000, -0.0000385500000000, 0.0034102900000000 ] - [ 0.0095913800000000, -0.0000421600000000, 0.0037207300000000 ] - [ -0.0089925000000000, -0.0001426000000000, -0.0036770300000000 ] - [ -0.0095550100000000, 0.0004421100000000, -0.0029160100000000 ] - [ -0.0089925000000000, 0.0001426000000000, -0.0036770300000000 ] - [ -0.0095550100000000, -0.0004421100000000, -0.0029160100000000 ] - [ -0.0092238400000000, 0.0000000000000000, -0.0036264200000000 ] - [ -0.0093959200000000, 0.0000000000000000, -0.0035264900000000 ] - [ -0.0105103500000000, -0.0001618100000000, 0.0036899300000000 ] - [ -0.0087716600000000, 0.0000549400000000, 0.0036360500000000 ] - [ -0.0105103500000000, 0.0001618100000000, 0.0036899300000000 ] - [ -0.0087716600000000, -0.0000549400000000, 0.0036360500000000 ] - [ -0.0095605300000000, 0.0000000000000000, 0.0037602900000000 ] - [ -0.0091158800000000, 0.0000000000000000, 0.0035630500000000 ] - [ -0.0117611500000000, 0.0000866500000000, 0.0072053700000000 ] - [ -0.0148612800000000, 0.0022287500000000, 0.0050798200000000 ] - [ -0.0117611500000000, -0.0000866500000000, 0.0072053700000000 ] - [ -0.0148612800000000, -0.0022287500000000, 0.0050798200000000 ] - [ -0.0123953600000000, 0.0000000000000000, 0.0072139400000000 ] - [ -0.0118915800000000, 0.0000000000000000, 0.0069793000000000 ] - [ -0.0124033400000000, -0.0001086300000000, -0.0066458900000000 ] - [ -0.0120564700000000, 0.0001049800000000, -0.0072883800000000 ] - [ -0.0124033400000000, 0.0001086300000000, -0.0066458900000000 ] - [ -0.0120564700000000, -0.0001049800000000, -0.0072883800000000 ] - [ -0.0126057100000000, 0.0000000000000000, -0.0072653500000000 ] - [ -0.0120814700000000, 0.0000000000000000, -0.0071842400000000 ] - [ 0.0120159900000000, 0.0000000000000000, 0.0065879000000000 ] - [ 0.0122857900000000, 0.0000000000000000, 0.0075066700000000 ] - [ 0.0124359900000000, 0.0002063800000000, 0.0070749600000000 ] - [ 0.0122408000000000, 0.0000004800000000, 0.0072206700000000 ] - [ 0.0124359900000000, -0.0002063800000000, 0.0070749600000000 ] - [ 0.0122408000000000, -0.0000004800000000, 0.0072206700000000 ] - [ -0.0486660100000000, 0.0000000000000000, -0.0259536100000000 ] - [ 0.0125418800000000, 0.0000000000000000, -0.0072257600000000 ] - [ 0.0115185700000000, -0.0004105300000000, -0.0068301900000000 ] - [ 0.0124766600000000, 0.0002392400000000, -0.0072596600000000 ] - [ 0.0115185700000000, 0.0004105300000000, -0.0068301900000000 ] - [ 0.0124766600000000, -0.0002392400000000, -0.0072596600000000 ] - [ 0.0716576300000000, 0.0000000000000000, 0.0228255700000000 ] - [ -0.0042232000000000, 0.0000000000000000, 0.0013212800000000 ] - [ -0.0029143600000000, 0.0000482100000000, 0.0013801200000000 ] - [ -0.0039878000000000, -0.0000973000000000, 0.0013323900000000 ] - [ -0.0029143600000000, -0.0000482100000000, 0.0013801200000000 ] - [ -0.0039878000000000, 0.0000973000000000, 0.0013323900000000 ] - [ 0.0058564900000000, 0.0001467000000000, -0.0012081300000000 ] - [ 0.0062369600000000, -0.0003258900000000, -0.0006889100000000 ] - [ 0.0058564900000000, -0.0001467000000000, -0.0012081300000000 ] - [ 0.0062369600000000, 0.0003258900000000, -0.0006889100000000 ] - [ 0.0060865700000000, 0.0000000000000000, -0.0012747300000000 ] - [ 0.0061867300000000, 0.0000000000000000, -0.0012046000000000 ] - [ 0.0062335800000000, 0.0003215100000000, 0.0007282400000000 ] - [ 0.0059512600000000, -0.0000586600000000, 0.0012843600000000 ] - [ 0.0062335800000000, -0.0003215100000000, 0.0007282400000000 ] - [ 0.0059512600000000, 0.0000586600000000, 0.0012843600000000 ] - [ 0.0062725400000000, 0.0000000000000000, 0.0013731600000000 ] - [ 0.0059907200000000, 0.0000000000000000, 0.0012755700000000 ] - [ -0.0036255300000000, 0.0000000000000000, -0.0014162700000000 ] - [ -0.0036200000000000, 0.0000000000000000, -0.0014194600000000 ] - [ -0.0036406400000000, -0.0000905000000000, -0.0013162000000000 ] - [ -0.0036411100000000, 0.0000531400000000, -0.0013791700000000 ] - [ -0.0036406400000000, 0.0000905000000000, -0.0013162000000000 ] - [ -0.0036411100000000, -0.0000531400000000, -0.0013791700000000 ] - [ 0.0040070900000000, 0.0000970900000000, 0.0012217600000000 ] - [ 0.0032310100000000, -0.0000188400000000, 0.0014312800000000 ] - [ 0.0040070900000000, -0.0000970900000000, 0.0012217600000000 ] - [ 0.0032310100000000, 0.0000188400000000, 0.0014312800000000 ] - [ 0.0038197500000000, 0.0000000000000000, 0.0013317500000000 ] - [ 0.0033212500000000, 0.0000000000000000, 0.0014284900000000 ] - [ -0.0062574700000000, 0.0000000000000000, -0.0007665400000000 ] - [ -0.0063907700000000, 0.0000000000000000, -0.0016080400000000 ] - [ -0.0062034800000000, -0.0001916700000000, -0.0012635700000000 ] - [ -0.0062150700000000, 0.0000634100000000, -0.0013255200000000 ] - [ -0.0062034800000000, 0.0001916700000000, -0.0012635700000000 ] - [ -0.0062150700000000, -0.0000634100000000, -0.0013255200000000 ] - [ -0.0071010700000000, 0.0000000000000000, 0.0011626200000000 ] - [ -0.0063694800000000, 0.0000000000000000, 0.0014077200000000 ] - [ -0.0058598100000000, 0.0000617200000000, 0.0010458700000000 ] - [ -0.0062882700000000, -0.0000716800000000, 0.0013599800000000 ] - [ -0.0058598100000000, -0.0000617200000000, 0.0010458700000000 ] - [ -0.0062882700000000, 0.0000716800000000, 0.0013599800000000 ] - [ 0.0027385400000000, 0.0002366800000000, -0.0013796800000000 ] - [ 0.0021514100000000, -0.0017495400000000, -0.0009460100000000 ] - [ 0.0027385400000000, -0.0002366800000000, -0.0013796800000000 ] - [ 0.0021514100000000, 0.0017495400000000, -0.0009460100000000 ] - [ 0.0035212800000000, 0.0000000000000000, -0.0013566700000000 ] - [ 0.0036424900000000, 0.0000000000000000, -0.0014086200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0093228200000000, 0.0003739400000000, -0.0036217300000000 ] - [ 0.0093264100000000, 0.0008613400000000, -0.0036164600000000 ] - [ 0.0092289000000000, -0.0001446000000000, -0.0036681200000000 ] - [ 0.0093382700000000, -0.0001166500000000, -0.0037139200000000 ] - [ 0.0094289200000000, -0.0001422400000000, -0.0035660800000000 ] - [ 0.0093169400000000, -0.0001171600000000, -0.0035195000000000 ] - [ 0.0093329600000000, 0.0007033500000000, 0.0036175500000000 ] - [ 0.0093272800000000, 0.0000675800000000, 0.0036162300000000 ] - [ 0.0093073600000000, -0.0001754400000000, 0.0035434000000000 ] - [ 0.0093500200000000, -0.0000374600000000, 0.0036119700000000 ] - [ 0.0093535400000000, -0.0001749300000000, 0.0036930300000000 ] - [ 0.0093069500000000, -0.0000375900000000, 0.0036214600000000 ] - [ -0.0092697400000000, 0.0000406800000000, -0.0036342200000000 ] - [ -0.0092618900000000, 0.0001683500000000, -0.0039191600000000 ] - [ -0.0093895000000000, 0.0000402700000000, -0.0035991000000000 ] - [ -0.0093961400000000, 0.0001709900000000, -0.0033195800000000 ] - [ -0.0093287600000000, -0.0000822500000000, -0.0036172500000000 ] - [ -0.0093284200000000, -0.0001834000000000, -0.0036178600000000 ] - [ -0.0091924900000000, 0.0013145000000000, 0.0043513100000000 ] - [ -0.0095561500000000, 0.0000844800000000, 0.0034809600000000 ] - [ -0.0094403700000000, 0.0013684500000000, 0.0028321700000000 ] - [ -0.0091028400000000, 0.0000849800000000, 0.0037539600000000 ] - [ -0.0093279100000000, -0.0002357300000000, 0.0036169200000000 ] - [ -0.0093289900000000, -0.0001344700000000, 0.0036170700000000 ] - [ -0.0120494000000000, 0.0000359200000000, 0.0072001300000000 ] - [ -0.0086152700000000, -0.0009995300000000, 0.0092594200000000 ] - [ -0.0124468100000000, 0.0000358000000000, 0.0071283000000000 ] - [ -0.0158883900000000, -0.0009772700000000, 0.0050837500000000 ] - [ -0.0122456000000000, -0.0000782400000000, 0.0071639600000000 ] - [ -0.0122497200000000, 0.0000080300000000, 0.0071659100000000 ] - [ -0.0120666500000000, 0.0000965800000000, -0.0069314900000000 ] - [ -0.0121946700000000, 0.0000768700000000, -0.0070656900000000 ] - [ -0.0124341400000000, 0.0000975700000000, -0.0074021000000000 ] - [ -0.0122923000000000, 0.0000791000000000, -0.0072601900000000 ] - [ -0.0122489100000000, -0.0000768000000000, -0.0071653700000000 ] - [ -0.0122420100000000, -0.0001314400000000, -0.0071623300000000 ] - [ 0.0122506000000000, 0.0002121300000000, 0.0071654700000000 ] - [ 0.0122424100000000, 0.0000322100000000, 0.0071624500000000 ] - [ 0.0123093400000000, -0.0001320500000000, 0.0072838300000000 ] - [ 0.0123805700000000, -0.0000204900000000, 0.0072592100000000 ] - [ 0.0121858500000000, -0.0001302900000000, 0.0070452900000000 ] - [ 0.0121044000000000, -0.0000245200000000, 0.0070659000000000 ] - [ 0.0124166900000000, 0.0076391400000000, -0.0071142000000000 ] - [ 0.0122436400000000, 0.0000941000000000, -0.0071618100000000 ] - [ 0.0124045400000000, -0.0003549500000000, -0.0070502700000000 ] - [ 0.0123655100000000, -0.0000362500000000, -0.0071494900000000 ] - [ 0.0121014900000000, -0.0003529500000000, -0.0072852200000000 ] - [ 0.0121256300000000, -0.0000360600000000, -0.0071754200000000 ] - [ -0.0037586900000000, -0.0131567400000000, 0.0013611400000000 ] - [ -0.0035599600000000, -0.0001042000000000, 0.0013680500000000 ] - [ -0.0035153600000000, 0.0002655000000000, 0.0013817900000000 ] - [ -0.0036590100000000, 0.0000641300000000, 0.0013450100000000 ] - [ -0.0036151200000000, 0.0002652600000000, 0.0013510000000000 ] - [ -0.0034637600000000, 0.0000635500000000, 0.0013894500000000 ] - [ 0.0061077000000000, -0.0000333300000000, -0.0012793700000000 ] - [ 0.0060354200000000, -0.0000943700000000, -0.0015979900000000 ] - [ 0.0061674300000000, -0.0000329900000000, -0.0012510500000000 ] - [ 0.0062411700000000, -0.0000998100000000, -0.0009338500000000 ] - [ 0.0061371200000000, 0.0000498600000000, -0.0012644200000000 ] - [ 0.0061365700000000, 0.0001248900000000, -0.0012637800000000 ] - [ 0.0060361300000000, -0.0000046000000000, 0.0009920100000000 ] - [ 0.0061602700000000, -0.0000504900000000, 0.0011959900000000 ] - [ 0.0062378300000000, -0.0000037600000000, 0.0015430400000000 ] - [ 0.0061144400000000, -0.0000504700000000, 0.0013303300000000 ] - [ 0.0061361600000000, 0.0000897000000000, 0.0012644100000000 ] - [ 0.0061378200000000, 0.0001075600000000, 0.0012670800000000 ] - [ -0.0035636100000000, -0.0001080100000000, -0.0013667200000000 ] - [ -0.0035606300000000, -0.0001077300000000, -0.0013679300000000 ] - [ -0.0035109400000000, 0.0000687200000000, -0.0014011500000000 ] - [ -0.0036520900000000, 0.0000678900000000, -0.0013715500000000 ] - [ -0.0036165200000000, 0.0000680000000000, -0.0013330200000000 ] - [ -0.0034734100000000, 0.0000686700000000, -0.0013629500000000 ] - [ 0.0034652100000000, -0.0000372900000000, 0.0014092600000000 ] - [ 0.0035825800000000, -0.0000429000000000, 0.0013639800000000 ] - [ 0.0036618800000000, -0.0000370300000000, 0.0013235600000000 ] - [ 0.0035430100000000, -0.0000429400000000, 0.0013708000000000 ] - [ 0.0035628600000000, 0.0000740800000000, 0.0013666300000000 ] - [ 0.0035660000000000, 0.0000784800000000, 0.0013660600000000 ] - [ -0.0061363000000000, -0.0001662000000000, -0.0012660400000000 ] - [ -0.0061360800000000, -0.0001255000000000, -0.0012619600000000 ] - [ -0.0060812000000000, 0.0001057900000000, -0.0013439300000000 ] - [ -0.0061925700000000, 0.0000631500000000, -0.0013464800000000 ] - [ -0.0061921400000000, 0.0001041500000000, -0.0011877500000000 ] - [ -0.0060808800000000, 0.0000637700000000, -0.0011830300000000 ] - [ -0.0061257200000000, 0.0000173700000000, 0.0012730700000000 ] - [ -0.0061362800000000, -0.0000627200000000, 0.0012615200000000 ] - [ -0.0061537500000000, 0.0001498700000000, 0.0012282900000000 ] - [ -0.0061593600000000, 0.0000306100000000, 0.0012648100000000 ] - [ -0.0061211500000000, 0.0001496600000000, 0.0013028100000000 ] - [ -0.0061135400000000, 0.0000302100000000, 0.0012619300000000 ] - [ 0.0033264100000000, -0.0000199900000000, -0.0014058000000000 ] - [ 0.0053081800000000, 0.0016629400000000, -0.0016779800000000 ] - [ 0.0038043400000000, -0.0000195700000000, -0.0013272600000000 ] - [ 0.0018106400000000, 0.0016576000000000, -0.0010574400000000 ] - [ 0.0035629500000000, 0.0000661300000000, -0.0013667600000000 ] - [ 0.0035619900000000, 0.0000894500000000, -0.0013669000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0103146000000000, 0.0000000000000000, -0.0027149500000000 ] - [ 0.0092416200000000, 0.0000000000000000, -0.0036356600000000 ] - [ 0.0093172500000000, -0.0000887500000000, -0.0035879300000000 ] - [ 0.0092877400000000, 0.0000080500000000, -0.0036401900000000 ] - [ 0.0093172500000000, 0.0000887500000000, -0.0035879300000000 ] - [ 0.0092877400000000, -0.0000080500000000, -0.0036401900000000 ] - [ 0.0093785100000000, 0.0000000000000000, 0.0036999400000000 ] - [ 0.0092056100000000, 0.0000000000000000, 0.0035679800000000 ] - [ 0.0094224000000000, -0.0000692800000000, 0.0036303100000000 ] - [ 0.0092943000000000, -0.0000108100000000, 0.0035884100000000 ] - [ 0.0094224000000000, 0.0000692800000000, 0.0036303100000000 ] - [ 0.0092943000000000, 0.0000108100000000, 0.0035884100000000 ] - [ -0.0093107600000000, -0.0000055900000000, -0.0036207500000000 ] - [ -0.0094566400000000, -0.0003195000000000, -0.0036264100000000 ] - [ -0.0093107600000000, 0.0000055900000000, -0.0036207500000000 ] - [ -0.0094566400000000, 0.0003195000000000, -0.0036264100000000 ] - [ -0.0093236900000000, 0.0000000000000000, -0.0036020000000000 ] - [ -0.0093277100000000, 0.0000000000000000, -0.0036258900000000 ] - [ -0.0089826100000000, 0.0003287000000000, 0.0046202100000000 ] - [ -0.0093790100000000, -0.0000145800000000, 0.0036798200000000 ] - [ -0.0089826100000000, -0.0003287000000000, 0.0046202100000000 ] - [ -0.0093790100000000, 0.0000145800000000, 0.0036798200000000 ] - [ -0.0092809600000000, 0.0000000000000000, 0.0035974200000000 ] - [ -0.0093629000000000, 0.0000000000000000, 0.0036422300000000 ] - [ -0.0122402600000000, -0.0000088600000000, 0.0071813400000000 ] - [ -0.0129655900000000, -0.0002634400000000, 0.0068143100000000 ] - [ -0.0122402600000000, 0.0000088600000000, 0.0071813400000000 ] - [ -0.0129655900000000, 0.0002634400000000, 0.0068143100000000 ] - [ -0.0122115000000000, 0.0000000000000000, 0.0071429000000000 ] - [ -0.0123117900000000, 0.0000000000000000, 0.0071741400000000 ] - [ -0.0122368500000000, -0.0000598400000000, -0.0075540900000000 ] - [ -0.0122977400000000, -0.0000329900000000, -0.0071608500000000 ] - [ -0.0122368500000000, 0.0000598400000000, -0.0075540900000000 ] - [ -0.0122977400000000, 0.0000329900000000, -0.0071608500000000 ] - [ -0.0121988800000000, 0.0000000000000000, -0.0071167300000000 ] - [ -0.0122843900000000, 0.0000000000000000, -0.0072001800000000 ] - [ 0.0122052800000000, 0.0000000000000000, 0.0070241200000000 ] - [ 0.0122635200000000, 0.0000000000000000, 0.0070639600000000 ] - [ 0.0121526900000000, -0.0000978200000000, 0.0071896900000000 ] - [ 0.0122282100000000, -0.0000094300000000, 0.0071918200000000 ] - [ 0.0121526900000000, 0.0000978200000000, 0.0071896900000000 ] - [ 0.0122282100000000, 0.0000094300000000, 0.0071918200000000 ] - [ 0.0256476600000000, 0.0000000000000000, 0.0067664500000000 ] - [ 0.0122174200000000, 0.0000000000000000, -0.0071637700000000 ] - [ 0.0122579700000000, -0.0000519400000000, -0.0071490200000000 ] - [ 0.0122138200000000, -0.0000352200000000, -0.0071544200000000 ] - [ 0.0122579700000000, 0.0000519400000000, -0.0071490200000000 ] - [ 0.0122138200000000, 0.0000352200000000, -0.0071544200000000 ] - [ -0.0244073900000000, 0.0000000000000000, -0.0203414000000000 ] - [ -0.0035161300000000, 0.0000000000000000, 0.0013641900000000 ] - [ -0.0035769800000000, -0.0000150000000000, 0.0013076100000000 ] - [ -0.0035274700000000, 0.0000225800000000, 0.0013722000000000 ] - [ -0.0035769800000000, 0.0000150000000000, 0.0013076100000000 ] - [ -0.0035274700000000, -0.0000225800000000, 0.0013722000000000 ] - [ 0.0061908400000000, -0.0000509900000000, -0.0013001800000000 ] - [ 0.0063207300000000, 0.0002155800000000, -0.0015394000000000 ] - [ 0.0061908400000000, 0.0000509900000000, -0.0013001800000000 ] - [ 0.0063207300000000, -0.0002155800000000, -0.0015394000000000 ] - [ 0.0061415400000000, 0.0000000000000000, -0.0012492100000000 ] - [ 0.0061491400000000, 0.0000000000000000, -0.0012915000000000 ] - [ 0.0062490200000000, -0.0001525800000000, 0.0018016500000000 ] - [ 0.0061700800000000, 0.0000172000000000, 0.0013171600000000 ] - [ 0.0062490200000000, 0.0001525800000000, 0.0018016500000000 ] - [ 0.0061700800000000, -0.0000172000000000, 0.0013171600000000 ] - [ 0.0061256600000000, 0.0000000000000000, 0.0012619700000000 ] - [ 0.0061506800000000, 0.0000000000000000, 0.0012880400000000 ] - [ -0.0036149500000000, 0.0000000000000000, -0.0011990500000000 ] - [ -0.0036150100000000, 0.0000000000000000, -0.0012001300000000 ] - [ -0.0035735900000000, -0.0000035200000000, -0.0013393200000000 ] - [ -0.0035121200000000, -0.0000343400000000, -0.0013388700000000 ] - [ -0.0035735900000000, 0.0000035200000000, -0.0013393200000000 ] - [ -0.0035121200000000, 0.0000343400000000, -0.0013388700000000 ] - [ 0.0034198800000000, -0.0000429400000000, 0.0015812400000000 ] - [ 0.0036288100000000, 0.0000031400000000, 0.0013609200000000 ] - [ 0.0034198800000000, 0.0000429400000000, 0.0015812400000000 ] - [ 0.0036288100000000, -0.0000031400000000, 0.0013609200000000 ] - [ 0.0035273400000000, 0.0000000000000000, 0.0013800500000000 ] - [ 0.0036281100000000, 0.0000000000000000, 0.0013694100000000 ] - [ -0.0061350000000000, 0.0000000000000000, -0.0008911000000000 ] - [ -0.0059861000000000, 0.0000000000000000, -0.0011240700000000 ] - [ -0.0061322100000000, 0.0000381000000000, -0.0011186700000000 ] - [ -0.0061079400000000, -0.0000077700000000, -0.0012841600000000 ] - [ -0.0061322100000000, -0.0000381000000000, -0.0011186700000000 ] - [ -0.0061079400000000, 0.0000077700000000, -0.0012841600000000 ] - [ 0.0016549900000000, 0.0000000000000000, 0.0060477600000000 ] - [ -0.0061066200000000, 0.0000000000000000, 0.0012218500000000 ] - [ -0.0061275000000000, -0.0000266400000000, 0.0012102300000000 ] - [ -0.0061144300000000, 0.0000204900000000, 0.0012381900000000 ] - [ -0.0061275000000000, 0.0000266400000000, 0.0012102300000000 ] - [ -0.0061144300000000, -0.0000204900000000, 0.0012381900000000 ] - [ 0.0035769600000000, -0.0000387800000000, -0.0014544200000000 ] - [ 0.0031478500000000, -0.0003057600000000, -0.0014732900000000 ] - [ 0.0035769600000000, 0.0000387800000000, -0.0014544200000000 ] - [ 0.0031478500000000, 0.0003057600000000, -0.0014732900000000 ] - [ 0.0035540800000000, 0.0000000000000000, -0.0013694100000000 ] - [ 0.0036035700000000, 0.0000000000000000, -0.0013736800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0083657400000000, 0.0000000000000000, -0.0045120300000000 ] - [ 0.0094121000000000, 0.0000000000000000, -0.0035924800000000 ] - [ 0.0093416400000000, 0.0000870400000000, -0.0036453500000000 ] - [ 0.0093709100000000, -0.0000082400000000, -0.0035934700000000 ] - [ 0.0093416400000000, -0.0000870400000000, -0.0036453500000000 ] - [ 0.0093709100000000, 0.0000082400000000, -0.0035934700000000 ] - [ 0.0092541800000000, 0.0000000000000000, 0.0036099800000000 ] - [ 0.0094506900000000, 0.0000000000000000, 0.0036667100000000 ] - [ 0.0092386300000000, 0.0000676600000000, 0.0036059500000000 ] - [ 0.0093637100000000, 0.0000109500000000, 0.0036459400000000 ] - [ 0.0092386300000000, -0.0000676600000000, 0.0036059500000000 ] - [ 0.0093637100000000, -0.0000109500000000, 0.0036459400000000 ] - [ -0.0093489800000000, 0.0000064700000000, -0.0036141800000000 ] - [ -0.0092009700000000, 0.0003195200000000, -0.0036149000000000 ] - [ -0.0093489800000000, -0.0000064700000000, -0.0036141800000000 ] - [ -0.0092009700000000, -0.0003195200000000, -0.0036149000000000 ] - [ -0.0093345700000000, 0.0000000000000000, -0.0036325800000000 ] - [ -0.0093301400000000, 0.0000000000000000, -0.0036094300000000 ] - [ -0.0096649700000000, -0.0003593100000000, 0.0025962300000000 ] - [ -0.0092814300000000, 0.0000147300000000, 0.0035532700000000 ] - [ -0.0096649700000000, 0.0003593100000000, 0.0025962300000000 ] - [ -0.0092814300000000, -0.0000147300000000, 0.0035532700000000 ] - [ -0.0093772000000000, 0.0000000000000000, 0.0036359000000000 ] - [ -0.0092964900000000, 0.0000000000000000, 0.0035916100000000 ] - [ -0.0122494800000000, 0.0000090100000000, 0.0071434900000000 ] - [ -0.0115076800000000, 0.0002492000000000, 0.0075235800000000 ] - [ -0.0122494800000000, -0.0000090100000000, 0.0071434900000000 ] - [ -0.0115076800000000, -0.0002492000000000, 0.0075235800000000 ] - [ -0.0122811800000000, 0.0000000000000000, 0.0071852800000000 ] - [ -0.0121870800000000, 0.0000000000000000, 0.0071591900000000 ] - [ -0.0122614300000000, 0.0000540500000000, -0.0067830300000000 ] - [ -0.0122015900000000, 0.0000311900000000, -0.0071713800000000 ] - [ -0.0122614300000000, -0.0000540500000000, -0.0067830300000000 ] - [ -0.0122015900000000, -0.0000311900000000, -0.0071713800000000 ] - [ -0.0122948300000000, 0.0000000000000000, -0.0072132600000000 ] - [ -0.0122103800000000, 0.0000000000000000, -0.0071305700000000 ] - [ 0.0122847900000000, 0.0000000000000000, 0.0073037300000000 ] - [ 0.0122341200000000, 0.0000000000000000, 0.0072667400000000 ] - [ 0.0123445100000000, 0.0000929600000000, 0.0071437800000000 ] - [ 0.0122694600000000, 0.0000075300000000, 0.0071417200000000 ] - [ 0.0123445100000000, -0.0000929600000000, 0.0071437800000000 ] - [ 0.0122694600000000, -0.0000075300000000, 0.0071417200000000 ] - [ -0.0012627800000000, 0.0000000000000000, -0.0208712800000000 ] - [ 0.0122704000000000, 0.0000000000000000, -0.0071628300000000 ] - [ 0.0122408000000000, 0.0000547800000000, -0.0071833000000000 ] - [ 0.0122766900000000, 0.0000334900000000, -0.0071739800000000 ] - [ 0.0122408000000000, -0.0000547800000000, -0.0071833000000000 ] - [ 0.0122766900000000, -0.0000334900000000, -0.0071739800000000 ] - [ 0.0173549300000000, 0.0000000000000000, 0.0228890200000000 ] - [ -0.0036076200000000, 0.0000000000000000, 0.0013694300000000 ] - [ -0.0035514800000000, 0.0000144400000000, 0.0014263100000000 ] - [ -0.0035961200000000, -0.0000225700000000, 0.0013618800000000 ] - [ -0.0035514800000000, -0.0000144400000000, 0.0014263100000000 ] - [ -0.0035961200000000, 0.0000225700000000, 0.0013618800000000 ] - [ 0.0060834100000000, 0.0000504800000000, -0.0012305700000000 ] - [ 0.0059533300000000, -0.0002114000000000, -0.0010011400000000 ] - [ 0.0060834100000000, -0.0000504800000000, -0.0012305700000000 ] - [ 0.0059533300000000, 0.0002114000000000, -0.0010011400000000 ] - [ 0.0061318600000000, 0.0000000000000000, -0.0012817800000000 ] - [ 0.0061237700000000, 0.0000000000000000, -0.0012398200000000 ] - [ 0.0060256100000000, 0.0001507400000000, 0.0007346200000000 ] - [ 0.0061042000000000, -0.0000172400000000, 0.0012141300000000 ] - [ 0.0060256100000000, -0.0001507400000000, 0.0007346200000000 ] - [ 0.0061042000000000, 0.0000172400000000, 0.0012141300000000 ] - [ 0.0061456800000000, 0.0000000000000000, 0.0012670500000000 ] - [ 0.0061227200000000, 0.0000000000000000, 0.0012443700000000 ] - [ -0.0035104700000000, 0.0000000000000000, -0.0015338500000000 ] - [ -0.0035157900000000, 0.0000000000000000, -0.0015335800000000 ] - [ -0.0035505700000000, 0.0000041200000000, -0.0013960200000000 ] - [ -0.0036143600000000, 0.0000342000000000, -0.0013959400000000 ] - [ -0.0035505700000000, -0.0000041200000000, -0.0013960200000000 ] - [ -0.0036143600000000, -0.0000342000000000, -0.0013959400000000 ] - [ 0.0037075000000000, 0.0000414900000000, 0.0011533000000000 ] - [ 0.0034997300000000, -0.0000033800000000, 0.0013719000000000 ] - [ 0.0037075000000000, -0.0000414900000000, 0.0011533000000000 ] - [ 0.0034997300000000, 0.0000033800000000, 0.0013719000000000 ] - [ 0.0035957500000000, 0.0000000000000000, 0.0013536700000000 ] - [ 0.0035007300000000, 0.0000000000000000, 0.0013627900000000 ] - [ -0.0061380200000000, 0.0000000000000000, -0.0016364100000000 ] - [ -0.0062877100000000, 0.0000000000000000, -0.0014050700000000 ] - [ -0.0061411100000000, -0.0000371300000000, -0.0014100100000000 ] - [ -0.0061657700000000, 0.0000073700000000, -0.0012470700000000 ] - [ -0.0061411100000000, 0.0000371300000000, -0.0014100100000000 ] - [ -0.0061657700000000, -0.0000073700000000, -0.0012470700000000 ] - [ -0.0139782100000000, 0.0000000000000000, -0.0035858900000000 ] - [ -0.0061658300000000, 0.0000000000000000, 0.0013073600000000 ] - [ -0.0061470400000000, 0.0000260700000000, 0.0013204200000000 ] - [ -0.0061584700000000, -0.0000203800000000, 0.0012905500000000 ] - [ -0.0061470400000000, -0.0000260700000000, 0.0013204200000000 ] - [ -0.0061584700000000, 0.0000203800000000, 0.0012905500000000 ] - [ 0.0035505200000000, 0.0000385500000000, -0.0012792100000000 ] - [ 0.0039884800000000, 0.0003151600000000, -0.0012619400000000 ] - [ 0.0035505200000000, -0.0000385500000000, -0.0012792100000000 ] - [ 0.0039884800000000, -0.0003151600000000, -0.0012619400000000 ] - [ 0.0035732300000000, 0.0000000000000000, -0.0013630800000000 ] - [ 0.0035222300000000, 0.0000000000000000, -0.0013599900000000 ]- atom: 55 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0098427200000000, 0.0004104100000000, -0.0032697500000000 ] - [ 0.0091583400000000, -0.0000286200000000, -0.0035648500000000 ] - [ 0.0094273100000000, 0.0000000000000000, -0.0036763000000000 ] - [ 0.0092360100000000, 0.0000000000000000, -0.0035771600000000 ] - [ 0.0098427200000000, -0.0004104100000000, -0.0032697500000000 ] - [ 0.0091583400000000, 0.0000286200000000, -0.0035648500000000 ] - [ 0.0091152500000000, 0.0000686200000000, 0.0036163000000000 ] - [ 0.0102900100000000, 0.0006853200000000, 0.0038174000000000 ] - [ 0.0092452800000000, 0.0000000000000000, 0.0036083400000000 ] - [ 0.0093886400000000, 0.0000000000000000, 0.0036179900000000 ] - [ 0.0091152500000000, -0.0000686200000000, 0.0036163000000000 ] - [ 0.0102900100000000, -0.0006853200000000, 0.0038174000000000 ] - [ -0.0085151600000000, 0.0000000000000000, -0.0031654300000000 ] - [ -0.0095563600000000, 0.0000000000000000, -0.0036646100000000 ] - [ -0.0090798500000000, -0.0000315100000000, -0.0035338000000000 ] - [ -0.0094574300000000, 0.0000128100000000, -0.0036566100000000 ] - [ -0.0090798500000000, 0.0000315100000000, -0.0035338000000000 ] - [ -0.0094574300000000, -0.0000128100000000, -0.0036566100000000 ] - [ -0.0097253200000000, 0.0000000000000000, 0.0035373700000000 ] - [ -0.0097188000000000, 0.0000000000000000, 0.0035458200000000 ] - [ -0.0093593400000000, 0.0001095300000000, 0.0036235600000000 ] - [ -0.0093852500000000, -0.0000636600000000, 0.0035794800000000 ] - [ -0.0093593400000000, -0.0001095300000000, 0.0036235600000000 ] - [ -0.0093852500000000, 0.0000636600000000, 0.0035794800000000 ] - [ -0.0012323800000000, 0.0000000000000000, -0.0065037500000000 ] - [ -0.0123414600000000, 0.0000000000000000, 0.0071801300000000 ] - [ -0.0118961700000000, -0.0001914200000000, 0.0070398100000000 ] - [ -0.0123263400000000, 0.0000582200000000, 0.0071833200000000 ] - [ -0.0118961700000000, 0.0001914200000000, 0.0070398100000000 ] - [ -0.0123263400000000, -0.0000582200000000, 0.0071833200000000 ] - [ -0.0125029000000000, 0.0000000000000000, -0.0067284700000000 ] - [ -0.0123782900000000, 0.0000000000000000, -0.0073092300000000 ] - [ -0.0123465300000000, 0.0000992500000000, -0.0071540900000000 ] - [ -0.0122739300000000, 0.0000165000000000, -0.0071799400000000 ] - [ -0.0123465300000000, -0.0000992500000000, -0.0071540900000000 ] - [ -0.0122739300000000, -0.0000165000000000, -0.0071799400000000 ] - [ 0.0122532500000000, 0.0000768200000000, 0.0070899300000000 ] - [ 0.0121482400000000, -0.0000723200000000, 0.0072025900000000 ] - [ 0.0124478600000000, 0.0000000000000000, 0.0072152100000000 ] - [ 0.0121647500000000, 0.0000000000000000, 0.0071436100000000 ] - [ 0.0122532500000000, -0.0000768200000000, 0.0070899300000000 ] - [ 0.0121482400000000, 0.0000723200000000, 0.0072025900000000 ] - [ 0.0120823900000000, -0.0000083500000000, -0.0071652100000000 ] - [ 0.0119559500000000, -0.0008964100000000, -0.0092344400000000 ] - [ 0.0122505900000000, 0.0000000000000000, -0.0071709800000000 ] - [ 0.0121277600000000, 0.0000000000000000, -0.0070995700000000 ] - [ 0.0120823900000000, 0.0000083500000000, -0.0071652100000000 ] - [ 0.0119559500000000, 0.0008964100000000, -0.0092344400000000 ] - [ -0.0032843500000000, -0.0000295900000000, 0.0014196100000000 ] - [ -0.0036649100000000, -0.0001064000000000, 0.0015502000000000 ] - [ -0.0035114000000000, 0.0000000000000000, 0.0013726600000000 ] - [ -0.0036134900000000, 0.0000000000000000, 0.0013790600000000 ] - [ -0.0032843500000000, 0.0000295900000000, 0.0014196100000000 ] - [ -0.0036649100000000, 0.0001064000000000, 0.0015502000000000 ] - [ -0.0093396100000000, 0.0000000000000000, 0.0086598600000000 ] - [ 0.0062221500000000, 0.0000000000000000, -0.0012970000000000 ] - [ 0.0059616600000000, 0.0000311700000000, -0.0011414900000000 ] - [ 0.0062015700000000, -0.0000183600000000, -0.0012864700000000 ] - [ 0.0059616600000000, -0.0000311700000000, -0.0011414900000000 ] - [ 0.0062015700000000, 0.0000183600000000, -0.0012864700000000 ] - [ 0.0063361000000000, 0.0000000000000000, 0.0010202600000000 ] - [ 0.0063375100000000, 0.0000000000000000, 0.0013948200000000 ] - [ 0.0061932800000000, -0.0001171200000000, 0.0012000800000000 ] - [ 0.0061930500000000, 0.0000455700000000, 0.0012621100000000 ] - [ 0.0061932800000000, 0.0001171200000000, 0.0012000800000000 ] - [ 0.0061930500000000, -0.0000455700000000, 0.0012621100000000 ] - [ -0.0036594800000000, -0.0001002500000000, -0.0014781500000000 ] - [ -0.0033791900000000, 0.0000228400000000, -0.0013984500000000 ] - [ -0.0037025400000000, 0.0000000000000000, -0.0013552900000000 ] - [ -0.0034189700000000, 0.0000000000000000, -0.0013794100000000 ] - [ -0.0036594800000000, 0.0001002500000000, -0.0014781500000000 ] - [ -0.0033791900000000, -0.0000228400000000, -0.0013984500000000 ] - [ 0.0038167400000000, 0.0000000000000000, 0.0012164600000000 ] - [ 0.0036841400000000, 0.0000000000000000, 0.0013649500000000 ] - [ 0.0036432400000000, -0.0000559100000000, 0.0013367800000000 ] - [ 0.0036306200000000, 0.0000557600000000, 0.0013619800000000 ] - [ 0.0036432400000000, 0.0000559100000000, 0.0013367800000000 ] - [ 0.0036306200000000, -0.0000557600000000, 0.0013619800000000 ] - [ -0.0061671200000000, -0.0001365700000000, -0.0012717700000000 ] - [ -0.0060489300000000, 0.0000357600000000, -0.0012489100000000 ] - [ -0.0062085700000000, 0.0000000000000000, -0.0013283900000000 ] - [ -0.0060536000000000, 0.0000000000000000, -0.0012445800000000 ] - [ -0.0061671200000000, 0.0001365700000000, -0.0012717700000000 ] - [ -0.0060489300000000, -0.0000357600000000, -0.0012489100000000 ] - [ -0.0060404600000000, -0.0000275600000000, 0.0012536800000000 ] - [ -0.0057594200000000, 0.0010329700000000, 0.0005387400000000 ] - [ -0.0061009300000000, 0.0000000000000000, 0.0012611300000000 ] - [ -0.0061916000000000, 0.0000000000000000, 0.0012820500000000 ] - [ -0.0060404600000000, 0.0000275600000000, 0.0012536800000000 ] - [ -0.0057594200000000, -0.0010329700000000, 0.0005387400000000 ] - [ 0.0045392300000000, 0.0000000000000000, 0.0064547400000000 ] - [ 0.0037996100000000, 0.0000000000000000, -0.0013357600000000 ] - [ 0.0032881200000000, -0.0000166200000000, -0.0013559400000000 ] - [ 0.0037148800000000, -0.0000225500000000, -0.0013449500000000 ] - [ 0.0032881200000000, 0.0000166200000000, -0.0013559400000000 ] - [ 0.0037148800000000, 0.0000225500000000, -0.0013449500000000 ]- atom: 55 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0087850000000000, -0.0003778700000000, -0.0039682600000000 ] - [ 0.0094981400000000, 0.0000277600000000, -0.0036695200000000 ] - [ 0.0092287800000000, 0.0000000000000000, -0.0035582100000000 ] - [ 0.0094207100000000, 0.0000000000000000, -0.0036586500000000 ] - [ 0.0087850000000000, 0.0003778700000000, -0.0039682600000000 ] - [ 0.0094981400000000, -0.0000277600000000, -0.0036695200000000 ] - [ 0.0095416000000000, -0.0000690000000000, 0.0036194100000000 ] - [ 0.0083754100000000, -0.0006644100000000, 0.0034308300000000 ] - [ 0.0094104500000000, 0.0000000000000000, 0.0036260600000000 ] - [ 0.0092673200000000, 0.0000000000000000, 0.0036180800000000 ] - [ 0.0095416000000000, 0.0000690000000000, 0.0036194100000000 ] - [ 0.0083754100000000, 0.0006644100000000, 0.0034308300000000 ] - [ -0.0101441300000000, 0.0000000000000000, -0.0040793200000000 ] - [ -0.0090991400000000, 0.0000000000000000, -0.0035712000000000 ] - [ -0.0095769200000000, 0.0000322300000000, -0.0037029700000000 ] - [ -0.0091987900000000, -0.0000127100000000, -0.0035785500000000 ] - [ -0.0095769200000000, -0.0000322300000000, -0.0037029700000000 ] - [ -0.0091987900000000, 0.0000127100000000, -0.0035785500000000 ] - [ -0.0089331500000000, 0.0000000000000000, 0.0036958200000000 ] - [ -0.0089308000000000, 0.0000000000000000, 0.0036848200000000 ] - [ -0.0092968600000000, -0.0001105400000000, 0.0036112800000000 ] - [ -0.0092694400000000, 0.0000648100000000, 0.0036545100000000 ] - [ -0.0092968600000000, 0.0001105400000000, 0.0036112800000000 ] - [ -0.0092694400000000, -0.0000648100000000, 0.0036545100000000 ] - [ -0.0234068900000000, 0.0000000000000000, 0.0210441200000000 ] - [ -0.0121584700000000, 0.0000000000000000, 0.0071511600000000 ] - [ -0.0126041900000000, 0.0001957200000000, 0.0072932500000000 ] - [ -0.0121676400000000, -0.0000575100000000, 0.0071459400000000 ] - [ -0.0126041900000000, -0.0001957200000000, 0.0072932500000000 ] - [ -0.0121676400000000, 0.0000575100000000, 0.0071459400000000 ] - [ -0.0119934600000000, 0.0000000000000000, -0.0076093200000000 ] - [ -0.0121271500000000, 0.0000000000000000, -0.0070322400000000 ] - [ -0.0121568300000000, -0.0000970100000000, -0.0071825800000000 ] - [ -0.0122343300000000, -0.0000169000000000, -0.0071607400000000 ] - [ -0.0121568300000000, 0.0000970100000000, -0.0071825800000000 ] - [ -0.0122343300000000, 0.0000169000000000, -0.0071607400000000 ] - [ 0.0122466500000000, -0.0000814600000000, 0.0072433600000000 ] - [ 0.0123671100000000, 0.0000718100000000, 0.0071420300000000 ] - [ 0.0120532200000000, 0.0000000000000000, 0.0071202800000000 ] - [ 0.0123478800000000, 0.0000000000000000, 0.0072016500000000 ] - [ 0.0122466500000000, 0.0000814600000000, 0.0072433600000000 ] - [ 0.0123671100000000, -0.0000718100000000, 0.0071420300000000 ] - [ 0.0124171400000000, 0.0000088200000000, -0.0071672000000000 ] - [ 0.0125317500000000, 0.0009227000000000, -0.0050926800000000 ] - [ 0.0122338500000000, 0.0000000000000000, -0.0071531400000000 ] - [ 0.0123730700000000, 0.0000000000000000, -0.0072309700000000 ] - [ 0.0124171400000000, -0.0000088200000000, -0.0071672000000000 ] - [ 0.0125317500000000, -0.0009227000000000, -0.0050926800000000 ] - [ -0.0038438700000000, 0.0000297100000000, 0.0013122600000000 ] - [ -0.0034650800000000, 0.0000997500000000, 0.0011833300000000 ] - [ -0.0036117500000000, 0.0000000000000000, 0.0013620500000000 ] - [ -0.0035131300000000, 0.0000000000000000, 0.0013530100000000 ] - [ -0.0038438700000000, -0.0000297100000000, 0.0013122600000000 ] - [ -0.0034650800000000, -0.0000997500000000, 0.0011833300000000 ] - [ 0.0218084000000000, 0.0000000000000000, -0.0114240500000000 ] - [ 0.0060507500000000, 0.0000000000000000, -0.0012360800000000 ] - [ 0.0063120800000000, -0.0000313100000000, -0.0013915500000000 ] - [ 0.0060713100000000, 0.0000186000000000, -0.0012426400000000 ] - [ 0.0063120800000000, 0.0000313100000000, -0.0013915500000000 ] - [ 0.0060713100000000, -0.0000186000000000, -0.0012426400000000 ] - [ 0.0059354900000000, 0.0000000000000000, 0.0015076700000000 ] - [ 0.0059367000000000, 0.0000000000000000, 0.0011359300000000 ] - [ 0.0060797700000000, 0.0001177000000000, 0.0013302400000000 ] - [ 0.0060800700000000, -0.0000451900000000, 0.0012666500000000 ] - [ 0.0060797700000000, -0.0001177000000000, 0.0013302400000000 ] - [ 0.0060800700000000, 0.0000451900000000, 0.0012666500000000 ] - [ -0.0034647400000000, 0.0001011500000000, -0.0012545200000000 ] - [ -0.0037472800000000, -0.0000226300000000, -0.0013344000000000 ] - [ -0.0034235200000000, 0.0000000000000000, -0.0013781000000000 ] - [ -0.0037084200000000, 0.0000000000000000, -0.0013532300000000 ] - [ -0.0034647400000000, -0.0001011500000000, -0.0012545200000000 ] - [ -0.0037472800000000, 0.0000226300000000, -0.0013344000000000 ] - [ 0.0033044300000000, 0.0000000000000000, 0.0015193100000000 ] - [ 0.0034418400000000, 0.0000000000000000, 0.0013689900000000 ] - [ 0.0034825700000000, 0.0000562500000000, 0.0013958200000000 ] - [ 0.0034948000000000, -0.0000550500000000, 0.0013716300000000 ] - [ 0.0034825700000000, -0.0000562500000000, 0.0013958200000000 ] - [ 0.0034948000000000, 0.0000550500000000, 0.0013716300000000 ] - [ -0.0061058000000000, 0.0001367300000000, -0.0012522400000000 ] - [ -0.0062250500000000, -0.0000355600000000, -0.0012802400000000 ] - [ -0.0060648100000000, 0.0000000000000000, -0.0012012800000000 ] - [ -0.0062202800000000, 0.0000000000000000, -0.0012856300000000 ] - [ -0.0061058000000000, -0.0001367300000000, -0.0012522400000000 ] - [ -0.0062250500000000, 0.0000355600000000, -0.0012802400000000 ] - [ -0.0062334600000000, 0.0000277100000000, 0.0012772200000000 ] - [ -0.0065169100000000, -0.0010373200000000, 0.0019886100000000 ] - [ -0.0061731400000000, 0.0000000000000000, 0.0012632200000000 ] - [ -0.0060817900000000, 0.0000000000000000, 0.0012478100000000 ] - [ -0.0062334600000000, -0.0000277100000000, 0.0012772200000000 ] - [ -0.0065169100000000, 0.0010373200000000, 0.0019886100000000 ] - [ 0.0025939900000000, 0.0000000000000000, -0.0091804400000000 ] - [ 0.0033283000000000, 0.0000000000000000, -0.0013959800000000 ] - [ 0.0038415200000000, 0.0000161300000000, -0.0013758500000000 ] - [ 0.0034097100000000, 0.0000229900000000, -0.0013885200000000 ] - [ 0.0038415200000000, -0.0000161300000000, -0.0013758500000000 ] - [ 0.0034097100000000, -0.0000229900000000, -0.0013885200000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0093506200000000, 0.0005480400000000, -0.0040343400000000 ] - [ 0.0091988200000000, 0.0000580000000000, -0.0036488700000000 ] - [ 0.0093268100000000, -0.0002473000000000, -0.0036182600000000 ] - [ 0.0093280200000000, -0.0001086800000000, -0.0036187700000000 ] - [ 0.0092699900000000, 0.0005165100000000, -0.0032071200000000 ] - [ 0.0094565800000000, 0.0000586000000000, -0.0035877100000000 ] - [ 0.0093837900000000, 0.0000367300000000, 0.0036198300000000 ] - [ 0.0097769000000000, 0.0010517800000000, 0.0037382800000000 ] - [ 0.0093272300000000, -0.0000647500000000, 0.0036189800000000 ] - [ 0.0093276200000000, -0.0002494200000000, 0.0036197000000000 ] - [ 0.0092715900000000, 0.0000367800000000, 0.0036187100000000 ] - [ 0.0089095800000000, 0.0010156400000000, 0.0035251400000000 ] - [ -0.0093282800000000, 0.0009709700000000, -0.0036253300000000 ] - [ -0.0093271300000000, 0.0000649700000000, -0.0036191400000000 ] - [ -0.0091680400000000, -0.0003026700000000, -0.0035446400000000 ] - [ -0.0093609100000000, -0.0000292400000000, -0.0036265700000000 ] - [ -0.0094878400000000, -0.0003021300000000, -0.0036954100000000 ] - [ -0.0092929400000000, -0.0000289900000000, -0.0036118200000000 ] - [ -0.0093280800000000, 0.0001970800000000, 0.0036183700000000 ] - [ -0.0093250400000000, 0.0008603800000000, 0.0036171400000000 ] - [ -0.0092511400000000, -0.0000849700000000, 0.0036475600000000 ] - [ -0.0094468700000000, -0.0001378100000000, 0.0036089000000000 ] - [ -0.0094043300000000, -0.0000838700000000, 0.0035906200000000 ] - [ -0.0092052900000000, -0.0001383100000000, 0.0036270700000000 ] - [ -0.0122908600000000, 0.0083007500000000, 0.0073651300000000 ] - [ -0.0122516400000000, 0.0000586000000000, 0.0071649700000000 ] - [ -0.0121521300000000, -0.0003329300000000, 0.0073573700000000 ] - [ -0.0123307900000000, -0.0000286400000000, 0.0071691100000000 ] - [ -0.0123571600000000, -0.0003294700000000, 0.0069841100000000 ] - [ -0.0121696300000000, -0.0000338000000000, 0.0071621700000000 ] - [ -0.0122499700000000, 0.0002686800000000, -0.0071677400000000 ] - [ -0.0122438500000000, 0.0000237000000000, -0.0071641500000000 ] - [ -0.0123158500000000, -0.0001119200000000, -0.0072329100000000 ] - [ -0.0124553000000000, 0.0000133900000000, -0.0072401800000000 ] - [ -0.0121851600000000, -0.0001139600000000, -0.0071026900000000 ] - [ -0.0120338800000000, 0.0000143000000000, -0.0070850800000000 ] - [ 0.0126202700000000, 0.0000450400000000, 0.0072431300000000 ] - [ 0.0122626000000000, 0.0000880900000000, 0.0072575000000000 ] - [ 0.0122502100000000, -0.0000603300000000, 0.0071677300000000 ] - [ 0.0122452600000000, -0.0001899000000000, 0.0071640200000000 ] - [ 0.0118853300000000, 0.0000500800000000, 0.0070909600000000 ] - [ 0.0122235100000000, 0.0000881000000000, 0.0070670500000000 ] - [ 0.0123797100000000, 0.0000217600000000, -0.0071648200000000 ] - [ 0.0119589700000000, -0.0012303200000000, -0.0115472200000000 ] - [ 0.0122508700000000, -0.0000407500000000, -0.0071673900000000 ] - [ 0.0122514700000000, 0.0000229900000000, -0.0071681400000000 ] - [ 0.0121256700000000, 0.0000187400000000, -0.0071686600000000 ] - [ 0.0125604800000000, -0.0012542500000000, -0.0027896200000000 ] - [ -0.0037134200000000, -0.0000330800000000, 0.0013140100000000 ] - [ -0.0032382400000000, -0.0000995700000000, 0.0015797100000000 ] - [ -0.0035633100000000, 0.0000499200000000, 0.0013662100000000 ] - [ -0.0035637900000000, 0.0001248400000000, 0.0013661200000000 ] - [ -0.0034182100000000, -0.0000331700000000, 0.0014156200000000 ] - [ -0.0038957600000000, -0.0000944400000000, 0.0011525500000000 ] - [ 0.0061659500000000, -0.0137148600000000, -0.0014882800000000 ] - [ 0.0061361600000000, -0.0000436300000000, -0.0012675800000000 ] - [ 0.0061061300000000, 0.0002928300000000, -0.0012290600000000 ] - [ 0.0061546500000000, 0.0000197400000000, -0.0012690400000000 ] - [ 0.0061686700000000, 0.0002927800000000, -0.0013073900000000 ] - [ 0.0061173800000000, 0.0000195900000000, -0.0012625500000000 ] - [ 0.0061361400000000, -0.0001426200000000, 0.0012662000000000 ] - [ 0.0061367400000000, -0.0001426400000000, 0.0012661200000000 ] - [ 0.0060906000000000, 0.0000994200000000, 0.0013339500000000 ] - [ 0.0062540800000000, 0.0000993100000000, 0.0013181400000000 ] - [ 0.0061814300000000, 0.0000983800000000, 0.0011991300000000 ] - [ 0.0060193900000000, 0.0000985400000000, 0.0012140500000000 ] - [ -0.0038874100000000, -0.0000038200000000, -0.0012126400000000 ] - [ -0.0035054200000000, -0.0000503600000000, -0.0013831500000000 ] - [ -0.0035641700000000, 0.0000897500000000, -0.0013657600000000 ] - [ -0.0035644300000000, 0.0001075200000000, -0.0013657800000000 ] - [ -0.0032417600000000, -0.0000046700000000, -0.0015170700000000 ] - [ -0.0036230100000000, -0.0000506100000000, -0.0013484600000000 ] - [ 0.0035622700000000, -0.0001257200000000, 0.0013667600000000 ] - [ 0.0035653100000000, -0.0001660200000000, 0.0013665700000000 ] - [ 0.0035000300000000, 0.0000639000000000, 0.0013732500000000 ] - [ 0.0037557200000000, 0.0001054500000000, 0.0013288000000000 ] - [ 0.0036266100000000, 0.0000633400000000, 0.0013585000000000 ] - [ 0.0033727900000000, 0.0001045900000000, 0.0014040000000000 ] - [ -0.0062729100000000, -0.0000227300000000, -0.0013136700000000 ] - [ -0.0061012600000000, -0.0000577200000000, -0.0013082300000000 ] - [ -0.0061363200000000, 0.0000887600000000, -0.0012667000000000 ] - [ -0.0061367000000000, 0.0001359100000000, -0.0012658800000000 ] - [ -0.0059996200000000, -0.0000228600000000, -0.0012143500000000 ] - [ -0.0061726300000000, -0.0000577500000000, -0.0012236500000000 ] - [ -0.0061645100000000, -0.0000179600000000, 0.0012662800000000 ] - [ -0.0051013300000000, 0.0017710900000000, -0.0000522100000000 ] - [ -0.0061366100000000, 0.0000359600000000, 0.0012651500000000 ] - [ -0.0061367200000000, 0.0001219600000000, 0.0012656900000000 ] - [ -0.0061089700000000, -0.0000182300000000, 0.0012686000000000 ] - [ -0.0071715300000000, 0.0017783700000000, 0.0025797600000000 ] - [ 0.0035672400000000, 0.0000174600000000, -0.0013518600000000 ] - [ 0.0035644700000000, -0.0000628200000000, -0.0013651900000000 ] - [ 0.0035033200000000, 0.0001501300000000, -0.0013921600000000 ] - [ 0.0036347400000000, 0.0000307100000000, -0.0013456400000000 ] - [ 0.0036280000000000, 0.0001495800000000, -0.0013394300000000 ] - [ 0.0034903900000000, 0.0000301900000000, -0.0013864300000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0093539000000000, -0.0002401100000000, -0.0025385600000000 ] - [ 0.0093732100000000, -0.0000279200000000, -0.0034607500000000 ] - [ 0.0092288900000000, 0.0000000000000000, -0.0035327800000000 ] - [ 0.0093804000000000, 0.0000000000000000, -0.0035451500000000 ] - [ 0.0093539000000000, 0.0002401100000000, -0.0025385600000000 ] - [ 0.0093732100000000, 0.0000279200000000, -0.0034607500000000 ] - [ 0.0094140200000000, -0.0000584700000000, 0.0036932200000000 ] - [ 0.0092318800000000, -0.0002862000000000, 0.0042025800000000 ] - [ 0.0093296000000000, 0.0000000000000000, 0.0036510000000000 ] - [ 0.0093899600000000, 0.0000000000000000, 0.0037384400000000 ] - [ 0.0094140200000000, 0.0000584700000000, 0.0036932200000000 ] - [ 0.0092318800000000, 0.0002862000000000, 0.0042025800000000 ] - [ -0.0098436200000000, 0.0000000000000000, -0.0055231300000000 ] - [ -0.0092645900000000, 0.0000000000000000, -0.0037081600000000 ] - [ -0.0095357300000000, 0.0000611900000000, -0.0039111700000000 ] - [ -0.0092769500000000, -0.0000028200000000, -0.0036502800000000 ] - [ -0.0095357300000000, -0.0000611900000000, -0.0039111700000000 ] - [ -0.0092769500000000, 0.0000028200000000, -0.0036502800000000 ] - [ -0.0097343800000000, 0.0000000000000000, 0.0034025800000000 ] - [ -0.0084115000000000, 0.0000000000000000, 0.0032583900000000 ] - [ -0.0093798500000000, -0.0000251000000000, 0.0035660100000000 ] - [ -0.0091454200000000, 0.0001286300000000, 0.0035072200000000 ] - [ -0.0093798500000000, 0.0000251000000000, 0.0035660100000000 ] - [ -0.0091454200000000, -0.0001286300000000, 0.0035072200000000 ] - [ -0.0210504500000000, 0.0000000000000000, 0.0751199000000000 ] - [ -0.0121678600000000, 0.0000000000000000, 0.0072090600000000 ] - [ -0.0127570200000000, 0.0002621200000000, 0.0075113300000000 ] - [ -0.0121905800000000, -0.0000130000000000, 0.0071999700000000 ] - [ -0.0127570200000000, -0.0002621200000000, 0.0075113300000000 ] - [ -0.0121905800000000, 0.0000130000000000, 0.0071999700000000 ] - [ -0.0119149300000000, 0.0000000000000000, -0.0073283800000000 ] - [ -0.0125750100000000, 0.0000000000000000, -0.0071356100000000 ] - [ -0.0122463700000000, -0.0000903300000000, -0.0069772300000000 ] - [ -0.0122168200000000, 0.0000146100000000, -0.0071204100000000 ] - [ -0.0122463700000000, 0.0000903300000000, -0.0069772300000000 ] - [ -0.0122168200000000, -0.0000146100000000, -0.0071204100000000 ] - [ 0.0127564200000000, -0.0000832000000000, 0.0068479100000000 ] - [ 0.0122776600000000, -0.0001364100000000, 0.0070335100000000 ] - [ 0.0121034900000000, 0.0000000000000000, 0.0070694700000000 ] - [ 0.0121868500000000, 0.0000000000000000, 0.0070748600000000 ] - [ 0.0127564200000000, 0.0000832000000000, 0.0068479100000000 ] - [ 0.0122776600000000, 0.0001364100000000, 0.0070335100000000 ] - [ 0.0122746600000000, -0.0000046900000000, -0.0072092700000000 ] - [ 0.0130112600000000, 0.0023754200000000, -0.0049549200000000 ] - [ 0.0122249400000000, 0.0000000000000000, -0.0071963200000000 ] - [ 0.0125583200000000, 0.0000000000000000, -0.0074132300000000 ] - [ 0.0122746600000000, 0.0000046900000000, -0.0072092700000000 ] - [ 0.0130112600000000, -0.0023754200000000, -0.0049549200000000 ] - [ -0.0036193100000000, -0.0000155800000000, 0.0013308800000000 ] - [ -0.0041400300000000, -0.0003330700000000, 0.0010965400000000 ] - [ -0.0035511800000000, 0.0000000000000000, 0.0013817800000000 ] - [ -0.0036186600000000, 0.0000000000000000, 0.0013394500000000 ] - [ -0.0036193100000000, 0.0000155800000000, 0.0013308800000000 ] - [ -0.0041400300000000, 0.0003330700000000, 0.0010965400000000 ] - [ 0.0158009900000000, 0.0000000000000000, -0.0825724600000000 ] - [ 0.0061068400000000, 0.0000000000000000, -0.0013025600000000 ] - [ 0.0062614700000000, -0.0000392200000000, -0.0016264800000000 ] - [ 0.0061137300000000, 0.0000030300000000, -0.0012876000000000 ] - [ 0.0062614700000000, 0.0000392200000000, -0.0016264800000000 ] - [ 0.0061137300000000, -0.0000030300000000, -0.0012876000000000 ] - [ 0.0060075600000000, 0.0000000000000000, 0.0013801400000000 ] - [ 0.0063811000000000, 0.0000000000000000, 0.0013810100000000 ] - [ 0.0061396300000000, 0.0000522500000000, 0.0012615700000000 ] - [ 0.0062029500000000, 0.0000675200000000, 0.0012620400000000 ] - [ 0.0061396300000000, -0.0000522500000000, 0.0012615700000000 ] - [ 0.0062029500000000, -0.0000675200000000, 0.0012620400000000 ] - [ -0.0041022800000000, 0.0002760000000000, -0.0008323100000000 ] - [ -0.0035410000000000, 0.0000683000000000, -0.0013150500000000 ] - [ -0.0034519600000000, 0.0000000000000000, -0.0013696300000000 ] - [ -0.0035515300000000, 0.0000000000000000, -0.0013462600000000 ] - [ -0.0041022800000000, -0.0002760000000000, -0.0008323100000000 ] - [ -0.0035410000000000, -0.0000683000000000, -0.0013150500000000 ] - [ 0.0032171400000000, 0.0000000000000000, 0.0015046000000000 ] - [ 0.0040676900000000, 0.0000000000000000, 0.0017388200000000 ] - [ 0.0035017400000000, 0.0000835300000000, 0.0013464800000000 ] - [ 0.0035616800000000, 0.0000776800000000, 0.0015101200000000 ] - [ 0.0035017400000000, -0.0000835300000000, 0.0013464800000000 ] - [ 0.0035616800000000, -0.0000776800000000, 0.0015101200000000 ] - [ -0.0061258400000000, 0.0000487200000000, -0.0007612600000000 ] - [ -0.0061533700000000, 0.0000426200000000, -0.0010763200000000 ] - [ -0.0060746400000000, 0.0000000000000000, -0.0011979400000000 ] - [ -0.0061574700000000, 0.0000000000000000, -0.0011223600000000 ] - [ -0.0061258400000000, -0.0000487200000000, -0.0007612600000000 ] - [ -0.0061533700000000, -0.0000426200000000, -0.0010763200000000 ] - [ -0.0061485900000000, -0.0000014700000000, 0.0012914100000000 ] - [ -0.0068626300000000, -0.0013168200000000, 0.0020926600000000 ] - [ -0.0061357800000000, 0.0000000000000000, 0.0012832600000000 ] - [ -0.0061186000000000, 0.0000000000000000, 0.0013084600000000 ] - [ -0.0061485900000000, 0.0000014700000000, 0.0012914100000000 ] - [ -0.0068626300000000, 0.0013168200000000, 0.0020926600000000 ] - [ 0.0036602100000000, 0.0000000000000000, 0.0034215200000000 ] - [ 0.0034190100000000, 0.0000000000000000, -0.0014081800000000 ] - [ 0.0037811400000000, -0.0000355100000000, -0.0014201700000000 ] - [ 0.0034660000000000, 0.0000020100000000, -0.0013920100000000 ] - [ 0.0037811400000000, 0.0000355100000000, -0.0014201700000000 ] - [ 0.0034660000000000, -0.0000020100000000, -0.0013920100000000 ]- atom: 55 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0093032600000000, 0.0002363800000000, -0.0046884000000000 ] - [ 0.0092832600000000, 0.0000274400000000, -0.0037730800000000 ] - [ 0.0094258700000000, 0.0000000000000000, -0.0037014600000000 ] - [ 0.0092768300000000, 0.0000000000000000, -0.0036883800000000 ] - [ 0.0093032600000000, -0.0002363800000000, -0.0046884000000000 ] - [ 0.0092832600000000, -0.0000274400000000, -0.0037730800000000 ] - [ 0.0092418300000000, 0.0000588400000000, 0.0035430000000000 ] - [ 0.0094339200000000, 0.0002948900000000, 0.0030425000000000 ] - [ 0.0093263900000000, 0.0000000000000000, 0.0035835800000000 ] - [ 0.0092668500000000, 0.0000000000000000, 0.0034976600000000 ] - [ 0.0092418300000000, -0.0000588400000000, 0.0035430000000000 ] - [ 0.0094339200000000, -0.0002948900000000, 0.0030425000000000 ] - [ -0.0088131100000000, 0.0000000000000000, -0.0017407400000000 ] - [ -0.0093910900000000, 0.0000000000000000, -0.0035276400000000 ] - [ -0.0091214900000000, -0.0000619900000000, -0.0033264700000000 ] - [ -0.0093787700000000, 0.0000030300000000, -0.0035855000000000 ] - [ -0.0091214900000000, 0.0000619900000000, -0.0033264700000000 ] - [ -0.0093787700000000, -0.0000030300000000, -0.0035855000000000 ] - [ -0.0089210500000000, 0.0000000000000000, 0.0038288600000000 ] - [ -0.0102403300000000, 0.0000000000000000, 0.0039708200000000 ] - [ -0.0092773400000000, 0.0000251200000000, 0.0036673200000000 ] - [ -0.0095088500000000, -0.0001282100000000, 0.0037252500000000 ] - [ -0.0092773400000000, -0.0000251200000000, 0.0036673200000000 ] - [ -0.0095088500000000, 0.0001282100000000, 0.0037252500000000 ] - [ -0.0026427800000000, 0.0000000000000000, -0.0644223200000000 ] - [ -0.0123296500000000, 0.0000000000000000, 0.0071254400000000 ] - [ -0.0117351400000000, -0.0002617900000000, 0.0068188500000000 ] - [ -0.0123040800000000, 0.0000106700000000, 0.0071347800000000 ] - [ -0.0117351400000000, 0.0002617900000000, 0.0068188500000000 ] - [ -0.0123040800000000, -0.0000106700000000, 0.0071347800000000 ] - [ -0.0125723300000000, 0.0000000000000000, -0.0070013900000000 ] - [ -0.0119185500000000, 0.0000000000000000, -0.0071905500000000 ] - [ -0.0122405800000000, 0.0000900200000000, -0.0073512600000000 ] - [ -0.0122729100000000, -0.0000125600000000, -0.0072089800000000 ] - [ -0.0122405800000000, -0.0000900200000000, -0.0073512600000000 ] - [ -0.0122729100000000, 0.0000125600000000, -0.0072089800000000 ] - [ 0.0117453200000000, 0.0000853500000000, 0.0074875100000000 ] - [ 0.0122104500000000, 0.0001363300000000, 0.0072954500000000 ] - [ 0.0123835500000000, 0.0000000000000000, 0.0072576300000000 ] - [ 0.0122973500000000, 0.0000000000000000, 0.0072514600000000 ] - [ 0.0117453200000000, -0.0000853500000000, 0.0074875100000000 ] - [ 0.0122104500000000, -0.0001363300000000, 0.0072954500000000 ] - [ 0.0122186200000000, 0.0000025300000000, -0.0071257200000000 ] - [ 0.0114761200000000, -0.0023696200000000, -0.0093777800000000 ] - [ 0.0122554400000000, 0.0000000000000000, -0.0071312600000000 ] - [ 0.0119317100000000, 0.0000000000000000, -0.0069087600000000 ] - [ 0.0122186200000000, -0.0000025300000000, -0.0071257200000000 ] - [ 0.0114761200000000, 0.0023696200000000, -0.0093777800000000 ] - [ -0.0035049000000000, 0.0000156700000000, 0.0014026500000000 ] - [ -0.0029883000000000, 0.0003298700000000, 0.0016378500000000 ] - [ -0.0035681300000000, 0.0000000000000000, 0.0013532300000000 ] - [ -0.0035055100000000, 0.0000000000000000, 0.0013941300000000 ] - [ -0.0035049000000000, -0.0000156700000000, 0.0014026500000000 ] - [ -0.0029883000000000, -0.0003298700000000, 0.0016378500000000 ] - [ -0.0043038200000000, 0.0000000000000000, 0.0837333200000000 ] - [ 0.0061660100000000, 0.0000000000000000, -0.0012291400000000 ] - [ 0.0060125100000000, 0.0000391800000000, -0.0009017000000000 ] - [ 0.0061591800000000, -0.0000033400000000, -0.0012430700000000 ] - [ 0.0060125100000000, -0.0000391800000000, -0.0009017000000000 ] - [ 0.0061591800000000, 0.0000033400000000, -0.0012430700000000 ] - [ 0.0062660700000000, 0.0000000000000000, 0.0011464000000000 ] - [ 0.0058927500000000, 0.0000000000000000, 0.0011459600000000 ] - [ 0.0061335700000000, -0.0000521500000000, 0.0012660800000000 ] - [ 0.0060712200000000, -0.0000664800000000, 0.0012662200000000 ] - [ 0.0061335700000000, 0.0000521500000000, 0.0012660800000000 ] - [ 0.0060712200000000, 0.0000664800000000, 0.0012662200000000 ] - [ -0.0030263200000000, -0.0002720700000000, -0.0019003300000000 ] - [ -0.0035809000000000, -0.0000674900000000, -0.0014203600000000 ] - [ -0.0036709800000000, 0.0000000000000000, -0.0013661400000000 ] - [ -0.0035740400000000, 0.0000000000000000, -0.0013884800000000 ] - [ -0.0030263200000000, 0.0002720700000000, -0.0019003300000000 ] - [ -0.0035809000000000, 0.0000674900000000, -0.0014203600000000 ] - [ 0.0039062600000000, 0.0000000000000000, 0.0012280400000000 ] - [ 0.0030639400000000, 0.0000000000000000, 0.0009955500000000 ] - [ 0.0036227100000000, -0.0000827300000000, 0.0013857900000000 ] - [ 0.0035629800000000, -0.0000770000000000, 0.0012241300000000 ] - [ 0.0036227100000000, 0.0000827300000000, 0.0013857900000000 ] - [ 0.0035629800000000, 0.0000770000000000, 0.0012241300000000 ] - [ -0.0061493600000000, -0.0000475200000000, -0.0017632300000000 ] - [ -0.0061205900000000, -0.0000423800000000, -0.0014499300000000 ] - [ -0.0061986200000000, 0.0000000000000000, -0.0013294000000000 ] - [ -0.0061164300000000, 0.0000000000000000, -0.0014067300000000 ] - [ -0.0061493600000000, 0.0000475200000000, -0.0017632300000000 ] - [ -0.0061205900000000, 0.0000423800000000, -0.0014499300000000 ] - [ -0.0061247600000000, 0.0000016300000000, 0.0012378800000000 ] - [ -0.0054124600000000, 0.0013146300000000, 0.0004380800000000 ] - [ -0.0061367100000000, 0.0000000000000000, 0.0012386100000000 ] - [ -0.0061556800000000, 0.0000000000000000, 0.0012186400000000 ] - [ -0.0061247600000000, -0.0000016300000000, 0.0012378800000000 ] - [ -0.0054124600000000, -0.0013146300000000, 0.0004380800000000 ] - [ 0.0034340900000000, 0.0000000000000000, -0.0062135400000000 ] - [ 0.0037075200000000, 0.0000000000000000, -0.0013250700000000 ] - [ 0.0033420800000000, 0.0000352100000000, -0.0013150800000000 ] - [ 0.0036588100000000, -0.0000022400000000, -0.0013416000000000 ] - [ 0.0033420800000000, -0.0000352100000000, -0.0013150800000000 ] - [ 0.0036588100000000, 0.0000022400000000, -0.0013416000000000 ]