# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b71263b-683b-4671-88d3-8c357a9281bd/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 SmAlO3 / Pnma (62) / materials id 7405](https://mdr.nims.go.jp/datasets/442df61b-fc7d-42ca-a923-c002305974b0) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.291495200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.456508160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.269265400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.279844010000000, 0.462048850000000, 0.720933960000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.779844010000000, 0.037951150000000, 0.779066040000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.220155990000000, 0.537951150000000, 0.220933960000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.720155990000000, 0.962048850000000, 0.279066040000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.720155990000000, 0.537951150000000, 0.279066040000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.220155990000000, 0.962048850000000, 0.220933960000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.779844010000000, 0.462048850000000, 0.779066040000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.279844010000000, 0.037951150000000, 0.720933960000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.488054090000000, 0.250000000000000, 0.070692640000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.988054090000000, 0.250000000000000, 0.429307360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.011945910000000, 0.750000000000000, 0.570692640000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.511945910000000, 0.750000000000000, 0.929307360000000 ] mass: 15.999400 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Sm # 17 coordinates: [ 0.966640900000000, 0.750000000000000, 0.008214850000000 ] mass: 150.360000 - symbol: Sm # 18 coordinates: [ 0.466640900000000, 0.750000000000000, 0.491785150000000 ] mass: 150.360000 - symbol: Sm # 19 coordinates: [ 0.533359100000000, 0.250000000000000, 0.508214850000000 ] mass: 150.360000 - symbol: Sm # 20 coordinates: [ 0.033359100000000, 0.250000000000000, 0.991785150000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.188982501581028, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.134111031402667, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.189779774615262 ] # c*unit_cell: lattice: - [ 5.291495200000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.456508160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.269265400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.279844010000000, 0.462048850000000, 0.720933960000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.779844010000000, 0.037951150000000, 0.779066040000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.220155990000000, 0.537951150000000, 0.220933960000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.720155990000000, 0.962048850000000, 0.279066040000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.720155990000000, 0.537951150000000, 0.279066040000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.220155990000000, 0.962048850000000, 0.220933960000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.779844010000000, 0.462048850000000, 0.779066040000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.279844010000000, 0.037951150000000, 0.720933960000000 ] mass: 15.999400 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.488054090000000, 0.250000000000000, 0.070692640000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.988054090000000, 0.250000000000000, 0.429307360000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.011945910000000, 0.750000000000000, 0.570692640000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.511945910000000, 0.750000000000000, 0.929307360000000 ] mass: 15.999400 reduced_to: 12 - symbol: Al # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 13 - symbol: Al # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 14 - symbol: Al # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 15 - symbol: Al # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 16 - symbol: Sm # 17 coordinates: [ 0.966640900000000, 0.750000000000000, 0.008214850000000 ] mass: 150.360000 reduced_to: 17 - symbol: Sm # 18 coordinates: [ 0.466640900000000, 0.750000000000000, 0.491785150000000 ] mass: 150.360000 reduced_to: 18 - symbol: Sm # 19 coordinates: [ 0.533359100000000, 0.250000000000000, 0.508214850000000 ] mass: 150.360000 reduced_to: 19 - symbol: Sm # 20 coordinates: [ 0.033359100000000, 0.250000000000000, 0.991785150000000 ] mass: 150.360000 reduced_to: 20supercell: lattice: - [ 10.582990400000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.456508160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.538530800000000 ] # c points: - symbol: O # 1 coordinates: [ 0.139922005000000, 0.462048850000000, 0.360466980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.639922005000000, 0.462048850000000, 0.360466980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.139922005000000, 0.462048850000000, 0.860466980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.639922005000000, 0.462048850000000, 0.860466980000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.389922005000000, 0.037951150000000, 0.389533020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.889922005000000, 0.037951150000000, 0.389533020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 7 coordinates: [ 0.389922005000000, 0.037951150000000, 0.889533020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 8 coordinates: [ 0.889922005000000, 0.037951150000000, 0.889533020000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 9 coordinates: [ 0.110077995000000, 0.537951150000000, 0.110466980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.610077995000000, 0.537951150000000, 0.110466980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 11 coordinates: [ 0.110077995000000, 0.537951150000000, 0.610466980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 12 coordinates: [ 0.610077995000000, 0.537951150000000, 0.610466980000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 13 coordinates: [ 0.360077995000000, 0.962048850000000, 0.139533020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.860077995000000, 0.962048850000000, 0.139533020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.360077995000000, 0.962048850000000, 0.639533020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.860077995000000, 0.962048850000000, 0.639533020000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.360077995000000, 0.537951150000000, 0.139533020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.860077995000000, 0.537951150000000, 0.139533020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.360077995000000, 0.537951150000000, 0.639533020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.860077995000000, 0.537951150000000, 0.639533020000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.110077995000000, 0.962048850000000, 0.110466980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.610077995000000, 0.962048850000000, 0.110466980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.110077995000000, 0.962048850000000, 0.610466980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 24 coordinates: [ 0.610077995000000, 0.962048850000000, 0.610466980000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 25 coordinates: [ 0.389922005000000, 0.462048850000000, 0.389533020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 26 coordinates: [ 0.889922005000000, 0.462048850000000, 0.389533020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 27 coordinates: [ 0.389922005000000, 0.462048850000000, 0.889533020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 28 coordinates: [ 0.889922005000000, 0.462048850000000, 0.889533020000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 29 coordinates: [ 0.139922005000000, 0.037951150000000, 0.360466980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 30 coordinates: [ 0.639922005000000, 0.037951150000000, 0.360466980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 31 coordinates: [ 0.139922005000000, 0.037951150000000, 0.860466980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 32 coordinates: [ 0.639922005000000, 0.037951150000000, 0.860466980000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.244027045000000, 0.250000000000000, 0.035346320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.744027045000000, 0.250000000000000, 0.035346320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.244027045000000, 0.250000000000000, 0.535346320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.744027045000000, 0.250000000000000, 0.535346320000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.494027045000000, 0.250000000000000, 0.214653680000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.994027045000000, 0.250000000000000, 0.214653680000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.494027045000000, 0.250000000000000, 0.714653680000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.994027045000000, 0.250000000000000, 0.714653680000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.005972955000000, 0.750000000000000, 0.285346320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.505972955000000, 0.750000000000000, 0.285346320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.005972955000000, 0.750000000000000, 0.785346320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.505972955000000, 0.750000000000000, 0.785346320000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.255972955000000, 0.750000000000000, 0.464653680000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.755972955000000, 0.750000000000000, 0.464653680000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.255972955000000, 0.750000000000000, 0.964653680000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.755972955000000, 0.750000000000000, 0.964653680000000 ] mass: 15.999400 reduced_to: 45 - symbol: Al # 49 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 50 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 49 - symbol: Al # 53 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 54 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 53 - symbol: Al # 57 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 58 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 59 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 60 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 57 - symbol: Al # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 63 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Al # 64 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 61 - symbol: Sm # 65 coordinates: [ 0.483320450000000, 0.750000000000000, 0.004107425000000 ] mass: 150.360000 reduced_to: 65 - symbol: Sm # 66 coordinates: [ 0.983320450000000, 0.750000000000000, 0.004107425000000 ] mass: 150.360000 reduced_to: 65 - symbol: Sm # 67 coordinates: [ 0.483320450000000, 0.750000000000000, 0.504107425000000 ] mass: 150.360000 reduced_to: 65 - symbol: Sm # 68 coordinates: [ 0.983320450000000, 0.750000000000000, 0.504107425000000 ] mass: 150.360000 reduced_to: 65 - symbol: Sm # 69 coordinates: [ 0.233320450000000, 0.750000000000000, 0.245892575000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 70 coordinates: [ 0.733320450000000, 0.750000000000000, 0.245892575000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 71 coordinates: [ 0.233320450000000, 0.750000000000000, 0.745892575000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 72 coordinates: [ 0.733320450000000, 0.750000000000000, 0.745892575000000 ] mass: 150.360000 reduced_to: 69 - symbol: Sm # 73 coordinates: [ 0.266679550000000, 0.250000000000000, 0.254107425000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 74 coordinates: [ 0.766679550000000, 0.250000000000000, 0.254107425000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 75 coordinates: [ 0.266679550000000, 0.250000000000000, 0.754107425000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 76 coordinates: [ 0.766679550000000, 0.250000000000000, 0.754107425000000 ] mass: 150.360000 reduced_to: 73 - symbol: Sm # 77 coordinates: [ 0.016679550000000, 0.250000000000000, 0.495892575000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 78 coordinates: [ 0.516679550000000, 0.250000000000000, 0.495892575000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 79 coordinates: [ 0.016679550000000, 0.250000000000000, 0.995892575000000 ] mass: 150.360000 reduced_to: 77 - symbol: Sm # 80 coordinates: [ 0.516679550000000, 0.250000000000000, 0.995892575000000 ] mass: 150.360000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -2.378877850000000, 0.026422570000000, -0.002944190000000 ] - [ 0.064280750000000, -2.264199150000000, 0.076179580000000 ] - [ 0.014442100000000, 0.109417900000000, -2.379602480000000 ]- # 2 (O) - [ -2.378877850000000, -0.026422570000000, 0.002944190000000 ] - [ -0.064280750000000, -2.264199150000000, 0.076179580000000 ] - [ -0.014442100000000, 0.109417900000000, -2.379602480000000 ]- # 3 (O) - [ -2.378877850000000, 0.026422570000000, 0.002944190000000 ] - [ 0.064280750000000, -2.264199150000000, -0.076179580000000 ] - [ -0.014442100000000, -0.109417900000000, -2.379602480000000 ]- # 4 (O) - [ -2.378877850000000, -0.026422570000000, -0.002944190000000 ] - [ -0.064280750000000, -2.264199150000000, -0.076179580000000 ] - [ 0.014442100000000, -0.109417900000000, -2.379602480000000 ]- # 5 (O) - [ -2.378877850000000, 0.026422570000000, -0.002944190000000 ] - [ 0.064280750000000, -2.264199150000000, 0.076179580000000 ] - [ 0.014442100000000, 0.109417900000000, -2.379602480000000 ]- # 6 (O) - [ -2.378877850000000, -0.026422570000000, 0.002944190000000 ] - [ -0.064280750000000, -2.264199150000000, 0.076179580000000 ] - [ -0.014442100000000, 0.109417900000000, -2.379602480000000 ]- # 7 (O) - [ -2.378877850000000, 0.026422570000000, 0.002944190000000 ] - [ 0.064280750000000, -2.264199150000000, -0.076179580000000 ] - [ -0.014442100000000, -0.109417900000000, -2.379602480000000 ]- # 8 (O) - [ -2.378877850000000, -0.026422570000000, -0.002944190000000 ] - [ -0.064280750000000, -2.264199150000000, -0.076179580000000 ] - [ 0.014442100000000, -0.109417900000000, -2.379602480000000 ]- # 9 (O) - [ -2.224089440000000, 0.000000000000000, -0.121751720000000 ] - [ 0.000000000000000, -2.337711470000000, 0.000000000000000 ] - [ -0.239346660000000, 0.000000000000000, -2.451679410000000 ]- # 10 (O) - [ -2.224089440000000, 0.000000000000000, 0.121751720000000 ] - [ 0.000000000000000, -2.337711470000000, 0.000000000000000 ] - [ 0.239346660000000, 0.000000000000000, -2.451679410000000 ]- # 11 (O) - [ -2.224089440000000, 0.000000000000000, 0.121751720000000 ] - [ 0.000000000000000, -2.337711470000000, 0.000000000000000 ] - [ 0.239346660000000, 0.000000000000000, -2.451679410000000 ]- # 12 (O) - [ -2.224089440000000, 0.000000000000000, -0.121751720000000 ] - [ 0.000000000000000, -2.337711470000000, 0.000000000000000 ] - [ -0.239346660000000, 0.000000000000000, -2.451679410000000 ]- # 13 (Al) - [ 2.896512380000000, 0.078034010000000, -0.180029980000000 ] - [ -0.010431910000000, 2.956702240000000, 0.246663600000000 ] - [ 0.018528610000000, -0.111609540000000, 2.942322420000000 ]- # 14 (Al) - [ 2.896512380000000, -0.078034010000000, 0.180029980000000 ] - [ 0.010431910000000, 2.956702240000000, 0.246663600000000 ] - [ -0.018528610000000, -0.111609540000000, 2.942322420000000 ]- # 15 (Al) - [ 2.896512380000000, 0.078034010000000, 0.180029980000000 ] - [ -0.010431910000000, 2.956702240000000, -0.246663600000000 ] - [ -0.018528610000000, 0.111609540000000, 2.942322420000000 ]- # 16 (Al) - [ 2.896512380000000, -0.078034010000000, -0.180029980000000 ] - [ 0.010431910000000, 2.956702240000000, -0.246663600000000 ] - [ 0.018528610000000, 0.111609540000000, 2.942322420000000 ]- # 17 (Sm) - [ 4.085332760000000, 0.000000000000000, -0.017283040000000 ] - [ 0.000000000000000, 3.909407520000000, 0.000000000000000 ] - [ 0.177874760000000, 0.000000000000000, 4.268561950000000 ]- # 18 (Sm) - [ 4.085332760000000, 0.000000000000000, 0.017283040000000 ] - [ 0.000000000000000, 3.909407520000000, 0.000000000000000 ] - [ -0.177874760000000, 0.000000000000000, 4.268561950000000 ]- # 19 (Sm) - [ 4.085332760000000, 0.000000000000000, 0.017283040000000 ] - [ 0.000000000000000, 3.909407520000000, 0.000000000000000 ] - [ -0.177874760000000, 0.000000000000000, 4.268561950000000 ]- # 20 (Sm) - [ 4.085332760000000, 0.000000000000000, -0.017283040000000 ] - [ 0.000000000000000, 3.909407520000000, 0.000000000000000 ] - [ 0.177874760000000, 0.000000000000000, 4.268561950000000 ]dielectric_constant: - [ 4.413031110000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.309637810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.488659950000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1580223200000000, 0.0117210300000000, -0.0572381800000000 ] - [ 0.0089940100000000, -0.0001419000000000, 0.0001339200000000 ] - [ -0.0019915000000000, 0.0003227700000000, -0.0001602800000000 ] - [ 0.0014091200000000, 0.0000036300000000, 0.0000651100000000 ] - [ 0.0018632600000000, -0.0013747800000000, 0.0007023200000000 ] - [ 0.0018733200000000, 0.0010478500000000, -0.0003521300000000 ] - [ 0.0002334200000000, -0.0002486000000000, -0.0003511100000000 ] - [ 0.0002407700000000, 0.0002351600000000, 0.0000496600000000 ] - [ -0.0058760800000000, -0.0014261100000000, 0.0051359400000000 ] - [ 0.0023858500000000, 0.0000607300000000, -0.0002335600000000 ] - [ -0.0058660700000000, -0.0010184300000000, -0.0046261700000000 ] - [ 0.0023858100000000, -0.0000763200000000, 0.0003874700000000 ] - [ 0.0025267300000000, -0.0024705200000000, -0.0035383400000000 ] - [ 0.0022174600000000, 0.0010604600000000, 0.0019054600000000 ] - [ 0.0004341800000000, -0.0003043500000000, 0.0020550700000000 ] - [ 0.0010904500000000, 0.0001935700000000, -0.0013659800000000 ] - [ 0.0011163400000000, 0.0013861700000000, -0.0039943500000000 ] - [ 0.0023309300000000, -0.0009807100000000, 0.0029103900000000 ] - [ 0.0000384000000000, 0.0005588400000000, 0.0030377800000000 ] - [ 0.0010793400000000, -0.0005647700000000, -0.0023510400000000 ] - [ -0.0038351500000000, 0.0005015500000000, 0.0005436300000000 ] - [ 0.0023729800000000, -0.0000771800000000, -0.0002132200000000 ] - [ -0.0038265100000000, 0.0002071000000000, -0.0001020300000000 ] - [ 0.0023722200000000, -0.0000478800000000, 0.0004479100000000 ] - [ 0.0321225300000000, -0.0015682300000000, 0.0042430500000000 ] - [ 0.0315230700000000, 0.0010139200000000, -0.0058104200000000 ] - [ 0.0002564000000000, 0.0002103400000000, -0.0002684200000000 ] - [ 0.0002647800000000, -0.0001922400000000, -0.0000006900000000 ] - [ -0.0063340200000000, -0.0002400200000000, 0.0006733800000000 ] - [ 0.0031760100000000, -0.0000246800000000, -0.0001152600000000 ] - [ -0.0017357500000000, -0.0000880600000000, -0.0001076500000000 ] - [ 0.0013752000000000, -0.0000158000000000, 0.0000558400000000 ] - [ -0.0025786000000000, 0.0003963500000000, -0.0035129800000000 ] - [ 0.0017813700000000, -0.0000271800000000, 0.0010622500000000 ] - [ -0.0005328400000000, -0.0101634600000000, 0.0121587900000000 ] - [ 0.0035758700000000, 0.0011634900000000, -0.0013988700000000 ] - [ 0.0038875500000000, -0.0007060600000000, -0.0014872000000000 ] - [ 0.0065438700000000, 0.0122573000000000, 0.0125752000000000 ] - [ 0.0009400600000000, -0.0000433700000000, 0.0008094300000000 ] - [ -0.0005107100000000, -0.0003638100000000, -0.0032042600000000 ] - [ 0.0024408800000000, -0.0161343100000000, 0.0054943000000000 ] - [ 0.0028364000000000, 0.0010891900000000, -0.0007411800000000 ] - [ -0.0009163200000000, -0.0002391700000000, -0.0001033500000000 ] - [ 0.0009256800000000, 0.0000592900000000, -0.0000211700000000 ] - [ 0.0005068200000000, 0.0118949100000000, 0.0053343300000000 ] - [ 0.0024793200000000, -0.0013804500000000, -0.0006446200000000 ] - [ -0.0016413900000000, -0.0002947000000000, -0.0006234200000000 ] - [ 0.0010867500000000, -0.0000884600000000, 0.0005536000000000 ] - [ 0.0036265300000000, -0.0009297500000000, 0.0012645100000000 ] - [ -0.0022035200000000, 0.0000835600000000, -0.0008402300000000 ] - [ 0.0314420900000000, 0.0018860100000000, 0.0124366900000000 ] - [ -0.0075039300000000, 0.0012667000000000, 0.0048879500000000 ] - [ 0.0034431700000000, -0.0004160400000000, -0.0001274100000000 ] - [ -0.0035569900000000, 0.0006012400000000, -0.0001255200000000 ] - [ 0.0013721400000000, -0.0008305100000000, 0.0006918200000000 ] - [ -0.0014241800000000, 0.0001632200000000, -0.0005435900000000 ] - [ 0.0295528000000000, -0.0011869200000000, 0.0075111200000000 ] - [ -0.0067680600000000, -0.0014515700000000, 0.0049614900000000 ] - [ 0.0006914900000000, 0.0007520700000000, 0.0010545700000000 ] - [ -0.0016498200000000, -0.0001057400000000, -0.0007055200000000 ] - [ 0.0025037700000000, 0.0007537500000000, 0.0015986900000000 ] - [ -0.0019625000000000, -0.0001606500000000, -0.0007027500000000 ] - [ 0.0033484600000000, 0.0000874400000000, -0.0004499700000000 ] - [ -0.0031406800000000, -0.0000832300000000, 0.0007226600000000 ] - [ -0.0021468800000000, -0.0000214800000000, 0.0016686300000000 ] - [ 0.0010363700000000, 0.0007218000000000, -0.0022776600000000 ] - [ -0.0053263000000000, -0.0025000900000000, -0.0026735500000000 ] - [ 0.0006002400000000, 0.0082126900000000, 0.0080091800000000 ] - [ 0.0090745500000000, -0.0040377700000000, 0.0045463900000000 ] - [ -0.0058244500000000, 0.0010072900000000, -0.0009978300000000 ] - [ 0.0028698200000000, 0.0003992700000000, -0.0011445200000000 ] - [ -0.0024328100000000, 0.0001028600000000, 0.0004901200000000 ] - [ 0.0191421300000000, -0.0056268600000000, -0.0032577500000000 ] - [ -0.0079576200000000, -0.0022069700000000, -0.0022680400000000 ] - [ 0.0023355500000000, -0.0004877000000000, -0.0024382600000000 ] - [ -0.0024199400000000, -0.0000771200000000, 0.0008251600000000 ] - [ 0.0129369900000000, -0.0040148500000000, 0.0055176500000000 ] - [ -0.0069378200000000, 0.0034957200000000, -0.0033938100000000 ] - [ 0.0027685700000000, -0.0004162900000000, -0.0034838700000000 ] - [ -0.0025090900000000, -0.0000622200000000, 0.0014747100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1591416000000000, -0.0116473900000000, 0.0578397400000000 ] - [ -0.0089538500000000, 0.0002314900000000, -0.0001129400000000 ] - [ 0.0020324600000000, -0.0002218300000000, 0.0001851100000000 ] - [ -0.0013631400000000, 0.0000866600000000, -0.0000365600000000 ] - [ -0.0018318800000000, 0.0012688900000000, -0.0007258300000000 ] - [ -0.0018222900000000, -0.0011520100000000, 0.0003211700000000 ] - [ -0.0001921800000000, 0.0001582400000000, 0.0003128400000000 ] - [ -0.0001848100000000, -0.0003290400000000, -0.0000821100000000 ] - [ 0.0058801000000000, 0.0012989600000000, -0.0049643800000000 ] - [ -0.0024353100000000, -0.0001530700000000, 0.0002606400000000 ] - [ 0.0058868400000000, 0.0008870300000000, 0.0045022000000000 ] - [ -0.0024347100000000, -0.0000107600000000, -0.0003402700000000 ] - [ -0.0025729600000000, 0.0025307600000000, 0.0034908500000000 ] - [ -0.0022563300000000, -0.0009752500000000, -0.0019447200000000 ] - [ -0.0004939100000000, 0.0004037000000000, -0.0020909900000000 ] - [ -0.0011363800000000, -0.0001012600000000, 0.0013419300000000 ] - [ -0.0011632600000000, -0.0014657900000000, 0.0039343200000000 ] - [ -0.0023728600000000, 0.0008944900000000, -0.0029650600000000 ] - [ -0.0001018700000000, -0.0006523000000000, -0.0030616800000000 ] - [ -0.0011127100000000, 0.0004752100000000, 0.0023381600000000 ] - [ 0.0037867200000000, -0.0004149000000000, -0.0005205400000000 ] - [ -0.0024204400000000, 0.0001695200000000, 0.0002396900000000 ] - [ 0.0037930600000000, -0.0001217400000000, 0.0001397200000000 ] - [ -0.0024214100000000, 0.0001331800000000, -0.0004064000000000 ] - [ -0.0314853500000000, 0.0016411500000000, -0.0041813200000000 ] - [ -0.0320863000000000, -0.0009462700000000, 0.0058713400000000 ] - [ -0.0002168700000000, -0.0001183000000000, 0.0002287900000000 ] - [ -0.0002074600000000, 0.0002844200000000, -0.0000355800000000 ] - [ 0.0063803900000000, 0.0001738100000000, -0.0006284300000000 ] - [ -0.0031288400000000, -0.0000693800000000, 0.0001525700000000 ] - [ 0.0017852300000000, -0.0000029000000000, 0.0001394300000000 ] - [ -0.0013321900000000, -0.0000753400000000, -0.0000242300000000 ] - [ 0.0027159200000000, -0.0003851500000000, 0.0034257500000000 ] - [ -0.0016304700000000, 0.0000275200000000, -0.0011446100000000 ] - [ 0.0006060300000000, 0.0101846600000000, -0.0122364200000000 ] - [ -0.0034266900000000, -0.0011776600000000, 0.0013449800000000 ] - [ -0.0037497000000000, 0.0006893100000000, 0.0015468500000000 ] - [ -0.0063980900000000, -0.0123584400000000, -0.0126118200000000 ] - [ -0.0008013600000000, 0.0000398600000000, -0.0007318800000000 ] - [ 0.0006716300000000, 0.0003778700000000, 0.0032876600000000 ] - [ -0.0025571300000000, 0.0162109400000000, -0.0056021200000000 ] - [ -0.0029895900000000, -0.0010761700000000, 0.0006652100000000 ] - [ 0.0007752800000000, 0.0002259700000000, 0.0000225000000000 ] - [ -0.0010803700000000, -0.0000557400000000, -0.0000510300000000 ] - [ -0.0007323400000000, -0.0118854100000000, -0.0052467100000000 ] - [ -0.0026299000000000, 0.0013980500000000, 0.0007219200000000 ] - [ 0.0014790500000000, 0.0002910500000000, 0.0006894000000000 ] - [ -0.0012354700000000, 0.0000897800000000, -0.0004853400000000 ] - [ -0.0035837100000000, 0.0009230300000000, -0.0012702000000000 ] - [ 0.0021999000000000, -0.0000898000000000, 0.0008448100000000 ] - [ -0.0304066900000000, -0.0015731600000000, -0.0108676700000000 ] - [ 0.0075133000000000, -0.0012784300000000, -0.0049331200000000 ] - [ -0.0034551100000000, 0.0004264500000000, 0.0001151600000000 ] - [ 0.0035667000000000, -0.0005975400000000, 0.0001280100000000 ] - [ -0.0013772500000000, 0.0008424400000000, -0.0006981700000000 ] - [ 0.0014337700000000, -0.0001611200000000, 0.0005446700000000 ] - [ -0.0316889800000000, 0.0016131500000000, -0.0093908000000000 ] - [ 0.0067568500000000, 0.0014428900000000, -0.0049223500000000 ] - [ -0.0007312300000000, -0.0007726200000000, -0.0010341700000000 ] - [ 0.0016648400000000, 0.0001049600000000, 0.0007011800000000 ] - [ -0.0025010200000000, -0.0007497300000000, -0.0015953000000000 ] - [ 0.0019569300000000, 0.0001674700000000, 0.0007073800000000 ] - [ -0.0033483400000000, -0.0000968300000000, 0.0004523800000000 ] - [ 0.0031317500000000, 0.0000853200000000, -0.0007270100000000 ] - [ 0.0020671000000000, 0.0000172900000000, -0.0016856500000000 ] - [ -0.0011493700000000, -0.0007020500000000, 0.0022511800000000 ] - [ 0.0052600700000000, 0.0024686900000000, 0.0026265100000000 ] - [ -0.0007553200000000, -0.0082179500000000, -0.0080598400000000 ] - [ -0.0090599300000000, 0.0041553300000000, -0.0045915000000000 ] - [ 0.0057341300000000, -0.0010251800000000, 0.0010437400000000 ] - [ -0.0029391200000000, -0.0003839500000000, 0.0011860000000000 ] - [ 0.0023403000000000, -0.0001026300000000, -0.0004729600000000 ] - [ -0.0187024100000000, 0.0051477200000000, 0.0028734900000000 ] - [ 0.0080475100000000, 0.0022387600000000, 0.0022764900000000 ] - [ -0.0022370300000000, 0.0004805300000000, 0.0024404700000000 ] - [ 0.0025025400000000, 0.0000772200000000, -0.0008626500000000 ] - [ -0.0131474700000000, 0.0037774400000000, -0.0053135200000000 ] - [ 0.0070282400000000, -0.0034543400000000, 0.0033898800000000 ] - [ -0.0026971800000000, 0.0003994300000000, 0.0035100300000000 ] - [ 0.0026003000000000, 0.0000608300000000, -0.0014382800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0114140300000000, -0.0944447900000000, -0.0086633100000000 ] - [ -0.0001599700000000, -0.0006179100000000, -0.0002568200000000 ] - [ 0.0002924300000000, -0.0014415200000000, 0.0000412100000000 ] - [ -0.0000181500000000, -0.0001453900000000, 0.0000470000000000 ] - [ -0.0010694300000000, 0.0037213600000000, -0.0014149700000000 ] - [ 0.0013373900000000, 0.0037235400000000, 0.0012289000000000 ] - [ -0.0002586500000000, 0.0006035500000000, -0.0001721600000000 ] - [ 0.0002270700000000, 0.0006035300000000, -0.0003057600000000 ] - [ -0.0009704500000000, -0.0035390800000000, -0.0069942300000000 ] - [ -0.0000540400000000, -0.0005443200000000, -0.0000299600000000 ] - [ -0.0013748100000000, -0.0035413600000000, 0.0078301300000000 ] - [ 0.0000847100000000, -0.0005469100000000, 0.0001848600000000 ] - [ 0.0025044900000000, 0.0073653500000000, -0.0010139600000000 ] - [ -0.0010457200000000, 0.0029830900000000, -0.0011447500000000 ] - [ 0.0003332000000000, 0.0028548700000000, 0.0011615700000000 ] - [ -0.0001754500000000, 0.0016241100000000, 0.0003021200000000 ] - [ 0.0014024100000000, -0.0026105600000000, -0.0008730500000000 ] - [ -0.0009561500000000, -0.0016441100000000, -0.0005880300000000 ] - [ 0.0005768200000000, -0.0016728600000000, 0.0008215200000000 ] - [ -0.0005405500000000, -0.0009625400000000, 0.0003888500000000 ] - [ -0.0001947200000000, 0.0032104600000000, -0.0011002900000000 ] - [ 0.0000719200000000, 0.0004388900000000, -0.0000171300000000 ] - [ -0.0004807800000000, 0.0032102500000000, 0.0000687200000000 ] - [ 0.0001003400000000, 0.0004423000000000, 0.0001778000000000 ] - [ 0.0009399700000000, -0.0058247000000000, -0.0000722800000000 ] - [ -0.0015020600000000, -0.0058335500000000, 0.0004524000000000 ] - [ -0.0002155900000000, -0.0006242600000000, -0.0001226000000000 ] - [ 0.0001881800000000, -0.0006240800000000, -0.0003181800000000 ] - [ 0.0002267900000000, 0.0102698900000000, 0.0003308900000000 ] - [ 0.0000020900000000, 0.0005834300000000, -0.0001022000000000 ] - [ 0.0000651000000000, 0.0009653000000000, -0.0001407100000000 ] - [ -0.0000062500000000, 0.0001731400000000, 0.0000411300000000 ] - [ 0.0007789900000000, -0.0004783500000000, 0.0030533100000000 ] - [ 0.0002267200000000, 0.0000769400000000, 0.0001328300000000 ] - [ -0.0080566400000000, 0.0071527500000000, -0.0144050400000000 ] - [ 0.0006366400000000, -0.0002505600000000, 0.0000012700000000 ] - [ -0.0033712100000000, -0.0005354600000000, 0.0005135300000000 ] - [ 0.0105482900000000, 0.0063585000000000, 0.0108350200000000 ] - [ -0.0002501600000000, 0.0000172400000000, -0.0000251800000000 ] - [ 0.0001541900000000, -0.0011371800000000, -0.0035915500000000 ] - [ -0.0134681400000000, 0.0205005600000000, -0.0077797900000000 ] - [ 0.0006206100000000, 0.0001354300000000, -0.0001116700000000 ] - [ -0.0001394600000000, 0.0004693900000000, 0.0000749500000000 ] - [ -0.0000616900000000, 0.0000191300000000, 0.0000744000000000 ] - [ 0.0121602600000000, 0.0180316100000000, 0.0097803000000000 ] - [ -0.0006003200000000, 0.0001284300000000, 0.0000170800000000 ] - [ 0.0003253200000000, 0.0002995000000000, -0.0004242600000000 ] - [ -0.0002482600000000, 0.0000002300000000, -0.0000965500000000 ] - [ -0.0013127200000000, 0.0019775900000000, 0.0012490700000000 ] - [ 0.0001454300000000, 0.0003683700000000, 0.0003384900000000 ] - [ -0.0002044300000000, 0.0194004800000000, 0.0000769600000000 ] - [ 0.0001633300000000, 0.0006221400000000, 0.0000165400000000 ] - [ -0.0016700900000000, -0.0103629700000000, -0.0005416300000000 ] - [ 0.0001435100000000, -0.0017950900000000, -0.0006199100000000 ] - [ -0.0002505300000000, -0.0015584200000000, 0.0002198300000000 ] - [ -0.0000833100000000, -0.0002632800000000, -0.0002577100000000 ] - [ 0.0008390600000000, 0.0187113800000000, 0.0001034900000000 ] - [ -0.0005867800000000, 0.0016870500000000, 0.0000106400000000 ] - [ 0.0011656100000000, 0.0018801200000000, -0.0010454900000000 ] - [ -0.0000913700000000, 0.0003175800000000, -0.0003698700000000 ] - [ 0.0000471400000000, -0.0017798300000000, 0.0005617900000000 ] - [ 0.0001065600000000, -0.0003443500000000, 0.0003796600000000 ] - [ 0.0020431800000000, -0.0101779200000000, 0.0001536200000000 ] - [ -0.0004966600000000, -0.0008430700000000, 0.0004047100000000 ] - [ -0.0003841900000000, 0.0000239800000000, 0.0004131300000000 ] - [ 0.0010570000000000, -0.0007899800000000, 0.0027015600000000 ] - [ -0.0034007300000000, -0.0000094800000000, -0.0008322800000000 ] - [ 0.0083946600000000, -0.0078339200000000, -0.0090458000000000 ] - [ -0.0094302600000000, -0.0071449900000000, 0.0102573800000000 ] - [ 0.0020580400000000, -0.0000405400000000, 0.0002013700000000 ] - [ -0.0003153500000000, -0.0008955200000000, -0.0019343600000000 ] - [ 0.0000344200000000, -0.0000802200000000, -0.0002378000000000 ] - [ -0.0064863600000000, 0.0190512400000000, 0.0062095100000000 ] - [ -0.0016891700000000, 0.0004728800000000, 0.0005635000000000 ] - [ 0.0005260500000000, 0.0007698200000000, 0.0023845600000000 ] - [ -0.0006296900000000, 0.0000595200000000, 0.0001510400000000 ] - [ -0.0016278500000000, 0.0085181800000000, 0.0028584400000000 ] - [ 0.0014551600000000, 0.0004575900000000, 0.0001814800000000 ] - [ 0.0002588100000000, 0.0007912800000000, -0.0018018900000000 ] - [ 0.0002222500000000, -0.0001328900000000, -0.0005454200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0119452900000000, 0.0951521600000000, 0.0092076700000000 ] - [ 0.0002147900000000, 0.0007117500000000, 0.0003007700000000 ] - [ -0.0002519700000000, 0.0015446200000000, -0.0000148500000000 ] - [ 0.0000660300000000, 0.0002385900000000, -0.0000180600000000 ] - [ 0.0011325300000000, -0.0038138800000000, 0.0013966000000000 ] - [ -0.0013073600000000, -0.0038114200000000, -0.0012572000000000 ] - [ 0.0003057400000000, -0.0006973000000000, 0.0001299400000000 ] - [ -0.0001775500000000, -0.0006981300000000, 0.0002730000000000 ] - [ 0.0009351600000000, 0.0033937500000000, 0.0071187200000000 ] - [ 0.0000099400000000, 0.0004520600000000, 0.0000652200000000 ] - [ 0.0013501200000000, 0.0033925900000000, -0.0079012300000000 ] - [ -0.0001300500000000, 0.0004504800000000, -0.0001501700000000 ] - [ -0.0024974700000000, -0.0072360400000000, 0.0009342400000000 ] - [ 0.0009895300000000, -0.0028788500000000, 0.0010981300000000 ] - [ -0.0003751200000000, -0.0027522700000000, -0.0011831100000000 ] - [ 0.0001183600000000, -0.0015284600000000, -0.0003270400000000 ] - [ -0.0014517300000000, 0.0025062000000000, 0.0008432500000000 ] - [ 0.0009181500000000, 0.0015431400000000, 0.0005631500000000 ] - [ -0.0006326100000000, 0.0015720600000000, -0.0008615900000000 ] - [ 0.0004993500000000, 0.0008646700000000, -0.0004282900000000 ] - [ 0.0001333200000000, -0.0031147900000000, 0.0011135300000000 ] - [ -0.0001098000000000, -0.0003484100000000, 0.0000483700000000 ] - [ 0.0004338500000000, -0.0031147300000000, -0.0000227100000000 ] - [ -0.0001471900000000, -0.0003458100000000, -0.0001464100000000 ] - [ -0.0010198100000000, 0.0059402400000000, 0.0000298300000000 ] - [ 0.0017075500000000, 0.0059310700000000, -0.0005188800000000 ] - [ 0.0002614300000000, 0.0007197600000000, 0.0000830000000000 ] - [ -0.0001394900000000, 0.0007188100000000, 0.0002820600000000 ] - [ -0.0001865600000000, -0.0104672500000000, -0.0002868000000000 ] - [ 0.0000487400000000, -0.0006736400000000, 0.0001421100000000 ] - [ -0.0000191000000000, -0.0010601700000000, 0.0001728600000000 ] - [ 0.0000532300000000, -0.0002661300000000, -0.0000092300000000 ] - [ -0.0006493800000000, 0.0004965900000000, -0.0031481700000000 ] - [ -0.0000752700000000, -0.0000738200000000, -0.0002000000000000 ] - [ 0.0082683300000000, -0.0071496100000000, 0.0144570900000000 ] - [ -0.0004916600000000, 0.0002628000000000, -0.0000764600000000 ] - [ 0.0035717800000000, 0.0005567000000000, -0.0004387700000000 ] - [ -0.0104900800000000, -0.0063578400000000, -0.0108488200000000 ] - [ 0.0004002800000000, -0.0000155900000000, 0.0000890400000000 ] - [ 0.0000046400000000, 0.0011534200000000, 0.0036864800000000 ] - [ 0.0130988300000000, -0.0203323300000000, 0.0075795000000000 ] - [ -0.0007632600000000, -0.0001477100000000, 0.0000496700000000 ] - [ -0.0000034700000000, -0.0004821200000000, -0.0001486100000000 ] - [ -0.0000869400000000, -0.0000200300000000, -0.0001458600000000 ] - [ -0.0121215700000000, -0.0178896700000000, -0.0095590100000000 ] - [ 0.0004506900000000, -0.0001421400000000, 0.0000491800000000 ] - [ -0.0004821700000000, -0.0003090800000000, 0.0004835300000000 ] - [ 0.0001031400000000, -0.0000028600000000, 0.0001615300000000 ] - [ 0.0013421100000000, -0.0019894600000000, -0.0012593300000000 ] - [ -0.0001512100000000, -0.0003752000000000, -0.0003435300000000 ] - [ 0.0002796800000000, -0.0194586500000000, -0.0000089100000000 ] - [ -0.0001935100000000, -0.0006110600000000, 0.0000155400000000 ] - [ 0.0016950400000000, 0.0103410300000000, 0.0005558600000000 ] - [ -0.0001626600000000, 0.0018066300000000, 0.0006112300000000 ] - [ 0.0002545500000000, 0.0015714200000000, -0.0002280700000000 ] - [ 0.0000785900000000, 0.0002640000000000, 0.0002619500000000 ] - [ -0.0009059400000000, -0.0187610500000000, -0.0001864500000000 ] - [ 0.0005959800000000, -0.0016898600000000, -0.0000496700000000 ] - [ -0.0011864500000000, -0.0019018900000000, 0.0010674400000000 ] - [ 0.0001012600000000, -0.0003181700000000, 0.0003736700000000 ] - [ -0.0000404300000000, 0.0017854500000000, -0.0005427600000000 ] - [ -0.0001069900000000, 0.0003495200000000, -0.0003755300000000 ] - [ -0.0020578800000000, 0.0101566800000000, -0.0001832100000000 ] - [ 0.0004984400000000, 0.0008425000000000, -0.0004083800000000 ] - [ 0.0002913600000000, -0.0000149400000000, -0.0004283000000000 ] - [ -0.0011507900000000, 0.0008155900000000, -0.0027136300000000 ] - [ 0.0033023200000000, 0.0000336800000000, 0.0008091800000000 ] - [ -0.0084483400000000, 0.0078867500000000, 0.0089846500000000 ] - [ 0.0094583000000000, 0.0075508400000000, -0.0103856400000000 ] - [ -0.0021371500000000, 0.0000589200000000, -0.0001816900000000 ] - [ 0.0002409500000000, 0.0009171600000000, 0.0019607500000000 ] - [ -0.0001252100000000, 0.0000853100000000, 0.0002597400000000 ] - [ 0.0072279700000000, -0.0197433700000000, -0.0068165900000000 ] - [ 0.0017552300000000, -0.0005005300000000, -0.0006064600000000 ] - [ -0.0004324000000000, -0.0007844600000000, -0.0023898800000000 ] - [ 0.0007210400000000, -0.0000632800000000, -0.0001751000000000 ] - [ 0.0014092300000000, -0.0089524000000000, -0.0025292700000000 ] - [ -0.0013586600000000, -0.0004863200000000, -0.0001499400000000 ] - [ -0.0001696600000000, -0.0008088500000000, 0.0018120700000000 ] - [ -0.0001453600000000, 0.0001226300000000, 0.0005830100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0578259300000000, -0.0089898200000000, -0.1498184700000000 ] - [ 0.0001477800000000, -0.0002311700000000, -0.0015546000000000 ] - [ -0.0001469100000000, 0.0000664600000000, 0.0073989800000000 ] - [ 0.0000731200000000, 0.0000778300000000, 0.0012463300000000 ] - [ 0.0003638200000000, 0.0011939600000000, -0.0045689100000000 ] - [ -0.0006951400000000, -0.0014558200000000, -0.0045887100000000 ] - [ -0.0000387000000000, -0.0003349000000000, 0.0024646600000000 ] - [ 0.0003515100000000, -0.0001936500000000, 0.0024646500000000 ] - [ 0.0044938300000000, -0.0078391500000000, 0.0274545000000000 ] - [ -0.0003864600000000, -0.0002146400000000, 0.0001019200000000 ] - [ -0.0051087300000000, 0.0070776300000000, 0.0279333000000000 ] - [ 0.0002239100000000, 0.0000004800000000, 0.0000935500000000 ] - [ -0.0035382400000000, 0.0010266400000000, 0.0027666800000000 ] - [ 0.0019034000000000, 0.0011668300000000, 0.0002060800000000 ] - [ 0.0020548000000000, -0.0011331900000000, 0.0016117500000000 ] - [ -0.0013837900000000, -0.0002689400000000, 0.0008871200000000 ] - [ -0.0039737500000000, -0.0009027500000000, 0.0014375000000000 ] - [ 0.0029092400000000, -0.0006245000000000, 0.0000747100000000 ] - [ 0.0030381000000000, 0.0007966600000000, 0.0019883700000000 ] - [ -0.0023766200000000, 0.0003608300000000, 0.0006992300000000 ] - [ 0.0000962400000000, 0.0000938200000000, 0.0009862200000000 ] - [ -0.0004495300000000, 0.0002091600000000, 0.0000768100000000 ] - [ -0.0005519200000000, -0.0010621500000000, 0.0009737800000000 ] - [ 0.0002022400000000, 0.0000149200000000, 0.0000690200000000 ] - [ 0.0057866500000000, -0.0004272800000000, -0.0068521700000000 ] - [ -0.0040946100000000, 0.0001006200000000, -0.0068643900000000 ] - [ 0.0000099300000000, 0.0003466300000000, 0.0024005400000000 ] - [ 0.0002672000000000, 0.0001461700000000, 0.0023997400000000 ] - [ 0.0006717800000000, -0.0003443900000000, -0.0060962700000000 ] - [ -0.0001105000000000, 0.0000768100000000, -0.0013603300000000 ] - [ -0.0001006800000000, 0.0001117500000000, 0.0028912800000000 ] - [ 0.0000607100000000, -0.0000705200000000, 0.0012046100000000 ] - [ -0.0006572700000000, 0.0013326300000000, 0.0037060700000000 ] - [ 0.0006579400000000, 0.0000642300000000, 0.0006749800000000 ] - [ 0.0105342900000000, -0.0157561500000000, 0.0133094500000000 ] - [ -0.0007122600000000, -0.0000687900000000, -0.0003532200000000 ] - [ -0.0027758000000000, -0.0006016000000000, -0.0007439000000000 ] - [ 0.0123907600000000, 0.0123202900000000, 0.0066937600000000 ] - [ 0.0008754500000000, -0.0000806900000000, 0.0009969100000000 ] - [ -0.0013279000000000, -0.0007677400000000, 0.0041441100000000 ] - [ 0.0050808500000000, -0.0082544000000000, -0.0040729900000000 ] - [ -0.0003455300000000, 0.0003065800000000, -0.0019439400000000 ] - [ -0.0017467600000000, 0.0015809900000000, 0.0040864500000000 ] - [ 0.0003146700000000, 0.0000693600000000, 0.0016198700000000 ] - [ 0.0062621700000000, 0.0117244700000000, -0.0014963800000000 ] - [ -0.0008600300000000, 0.0000976000000000, -0.0011819400000000 ] - [ -0.0009249200000000, -0.0010073900000000, 0.0036363100000000 ] - [ 0.0007313800000000, 0.0000175600000000, 0.0014229700000000 ] - [ 0.0046865000000000, -0.0007451100000000, -0.0067712400000000 ] - [ -0.0006719800000000, -0.0001444100000000, -0.0016838400000000 ] - [ 0.0110387500000000, 0.0010769100000000, 0.0338304200000000 ] - [ 0.0009668000000000, -0.0002374600000000, 0.0007289700000000 ] - [ -0.0001016100000000, -0.0016851800000000, 0.0033719500000000 ] - [ 0.0015555000000000, -0.0006255200000000, 0.0023525100000000 ] - [ 0.0005725500000000, 0.0005642300000000, -0.0028839300000000 ] - [ -0.0008506700000000, 0.0000731600000000, -0.0017627800000000 ] - [ 0.0084739900000000, -0.0009708400000000, 0.0284784900000000 ] - [ 0.0011389800000000, 0.0002912000000000, 0.0036463000000000 ] - [ 0.0046537900000000, 0.0008241500000000, -0.0070475900000000 ] - [ -0.0010264500000000, -0.0000024200000000, -0.0020102200000000 ] - [ -0.0002633100000000, -0.0004004000000000, -0.0034053700000000 ] - [ -0.0005633100000000, 0.0001102300000000, -0.0014507600000000 ] - [ -0.0000951100000000, 0.0024120400000000, 0.0038674400000000 ] - [ 0.0008274500000000, 0.0001703400000000, 0.0011785300000000 ] - [ 0.0011920300000000, 0.0000202700000000, -0.0026399900000000 ] - [ -0.0035870500000000, 0.0032463200000000, -0.0055834800000000 ] - [ -0.0026013400000000, -0.0005503400000000, 0.0014603400000000 ] - [ 0.0076043300000000, -0.0081289300000000, 0.0035702500000000 ] - [ 0.0053070500000000, 0.0069251100000000, 0.0078940100000000 ] - [ -0.0013235700000000, -0.0000913800000000, 0.0024635400000000 ] - [ -0.0021726700000000, -0.0024414200000000, -0.0062397300000000 ] - [ 0.0006902600000000, -0.0001318900000000, -0.0020705200000000 ] - [ -0.0039155200000000, 0.0070986900000000, 0.0173009400000000 ] - [ -0.0025231100000000, 0.0004836900000000, 0.0035554800000000 ] - [ -0.0012339900000000, 0.0006245300000000, -0.0083117600000000 ] - [ 0.0011159700000000, 0.0000301100000000, -0.0024116300000000 ] - [ 0.0047525900000000, 0.0039383800000000, 0.0103552100000000 ] - [ -0.0023910000000000, 0.0007907500000000, 0.0018204500000000 ] - [ -0.0015590900000000, -0.0023290700000000, -0.0076711600000000 ] - [ 0.0009334200000000, 0.0000529900000000, -0.0025568200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0572496900000000, 0.0088828300000000, 0.1485091600000000 ] - [ -0.0000993900000000, 0.0003247600000000, 0.0015972300000000 ] - [ 0.0002006700000000, 0.0000092700000000, -0.0073595300000000 ] - [ -0.0000277900000000, 0.0000120700000000, -0.0012146300000000 ] - [ -0.0003080600000000, -0.0012919400000000, 0.0045491600000000 ] - [ 0.0007342900000000, 0.0013573500000000, 0.0045298900000000 ] - [ 0.0000914000000000, 0.0002455300000000, -0.0024955400000000 ] - [ -0.0003129200000000, 0.0001092300000000, -0.0024959100000000 ] - [ -0.0046356700000000, 0.0078952900000000, -0.0278962100000000 ] - [ 0.0003410400000000, 0.0001213500000000, -0.0000596700000000 ] - [ 0.0049917900000000, -0.0070356300000000, -0.0274162000000000 ] - [ -0.0002706600000000, -0.0000926500000000, -0.0000679500000000 ] - [ 0.0034915800000000, -0.0009234000000000, -0.0028031500000000 ] - [ -0.0019474400000000, -0.0010774200000000, -0.0002272300000000 ] - [ -0.0020918900000000, 0.0012113900000000, -0.0016553800000000 ] - [ 0.0013235000000000, 0.0003587100000000, -0.0009236100000000 ] - [ 0.0039536100000000, 0.0008148600000000, -0.0014712800000000 ] - [ -0.0029649200000000, 0.0005280700000000, -0.0000892000000000 ] - [ -0.0030608000000000, -0.0008855800000000, -0.0020270200000000 ] - [ 0.0023113400000000, -0.0004542900000000, -0.0007463700000000 ] - [ -0.0001443100000000, 0.0000002700000000, -0.0009378000000000 ] - [ 0.0004041300000000, -0.0001160300000000, -0.0000372600000000 ] - [ 0.0005104200000000, 0.0011515900000000, -0.0009508400000000 ] - [ -0.0002512300000000, 0.0000785400000000, -0.0000451300000000 ] - [ -0.0058924400000000, 0.0005432200000000, 0.0067622400000000 ] - [ 0.0043274400000000, -0.0000029100000000, 0.0067500700000000 ] - [ 0.0000440400000000, -0.0002554100000000, -0.0024338700000000 ] - [ -0.0002295000000000, -0.0000597300000000, -0.0024345000000000 ] - [ -0.0006305100000000, 0.0002745400000000, 0.0061241700000000 ] - [ 0.0001570800000000, -0.0001659500000000, 0.0013977400000000 ] - [ 0.0001481800000000, -0.0002006500000000, -0.0028511400000000 ] - [ -0.0000172200000000, -0.0000195500000000, -0.0011696800000000 ] - [ 0.0008184000000000, -0.0013481100000000, -0.0037660500000000 ] - [ -0.0005090700000000, -0.0000648700000000, -0.0007361900000000 ] - [ -0.0102491700000000, 0.0155581200000000, -0.0132707600000000 ] - [ 0.0008569900000000, 0.0000797700000000, 0.0002694700000000 ] - [ 0.0029287400000000, 0.0006086100000000, 0.0008193700000000 ] - [ -0.0123296200000000, -0.0124042400000000, -0.0065937100000000 ] - [ -0.0007200400000000, 0.0000779700000000, -0.0009338500000000 ] - [ 0.0014644900000000, 0.0007501000000000, -0.0040789900000000 ] - [ -0.0052021400000000, 0.0081797200000000, 0.0040696400000000 ] - [ 0.0001921800000000, -0.0003136300000000, 0.0018812800000000 ] - [ 0.0015802100000000, -0.0015625800000000, -0.0041422700000000 ] - [ -0.0004585800000000, -0.0000673000000000, -0.0016890900000000 ] - [ -0.0064118200000000, -0.0117449000000000, 0.0015013400000000 ] - [ 0.0007095600000000, -0.0001106800000000, 0.0012416400000000 ] - [ 0.0007867900000000, 0.0010188200000000, -0.0035650900000000 ] - [ -0.0008891300000000, -0.0000189100000000, -0.0013519900000000 ] - [ -0.0047208800000000, 0.0007565600000000, 0.0067798800000000 ] - [ 0.0006758100000000, 0.0001426700000000, 0.0016748200000000 ] - [ -0.0090815700000000, -0.0006422500000000, -0.0316395200000000 ] - [ -0.0009905300000000, 0.0002473300000000, -0.0006829800000000 ] - [ 0.0000925700000000, 0.0016973500000000, -0.0033837700000000 ] - [ -0.0015546000000000, 0.0006301600000000, -0.0023514500000000 ] - [ -0.0005696200000000, -0.0005612800000000, 0.0028828600000000 ] - [ 0.0008439500000000, -0.0000732100000000, 0.0017687800000000 ] - [ -0.0099684400000000, 0.0012762800000000, -0.0294705100000000 ] - [ -0.0011317400000000, -0.0002847300000000, -0.0036948800000000 ] - [ -0.0046136700000000, -0.0008160300000000, 0.0070323400000000 ] - [ 0.0010250400000000, 0.0000032900000000, 0.0020123900000000 ] - [ 0.0002600000000000, 0.0003968900000000, 0.0033886600000000 ] - [ 0.0005686900000000, -0.0001092500000000, 0.0014413700000000 ] - [ 0.0000970400000000, -0.0023830700000000, -0.0038374600000000 ] - [ -0.0008222000000000, -0.0001691400000000, -0.0011719500000000 ] - [ -0.0012854900000000, -0.0000253500000000, 0.0026028100000000 ] - [ 0.0035270200000000, -0.0032720100000000, 0.0055461600000000 ] - [ 0.0025253100000000, 0.0005658600000000, -0.0014626300000000 ] - [ -0.0076741900000000, 0.0081321100000000, -0.0035107600000000 ] - [ -0.0053339600000000, -0.0067924200000000, -0.0079947700000000 ] - [ 0.0012307100000000, 0.0001003800000000, -0.0024499900000000 ] - [ 0.0020548600000000, 0.0024142500000000, 0.0062667400000000 ] - [ -0.0007683100000000, 0.0001334300000000, 0.0021034500000000 ] - [ 0.0043182600000000, -0.0074821300000000, -0.0174885000000000 ] - [ 0.0026006200000000, -0.0005065300000000, -0.0036055000000000 ] - [ 0.0013032000000000, -0.0006131900000000, 0.0082701400000000 ] - [ -0.0010165000000000, -0.0000309100000000, 0.0023890900000000 ] - [ -0.0048423200000000, -0.0041972700000000, -0.0099755100000000 ] - [ 0.0024787100000000, -0.0008166800000000, -0.0017635900000000 ] - [ 0.0016600300000000, 0.0023565700000000, 0.0076849000000000 ] - [ -0.0008510500000000, -0.0000533400000000, 0.0025741200000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0026107100000000, 0.0007556400000000, -0.0007251000000000 ] - [ 0.0017263700000000, 0.0001995500000000, 0.0006052600000000 ] - [ -0.0004993300000000, -0.0081055400000000, 0.0104018900000000 ] - [ 0.0035165400000000, 0.0006170300000000, -0.0007760100000000 ] - [ -0.0005782900000000, -0.0001139300000000, 0.0013726900000000 ] - [ 0.0008961500000000, 0.0002755600000000, -0.0008101900000000 ] - [ 0.0064835400000000, -0.0106058300000000, -0.0124099300000000 ] - [ 0.0038351600000000, 0.0033914300000000, 0.0028121800000000 ] - [ 0.0024984500000000, -0.0132957000000000, -0.0051095700000000 ] - [ 0.0028812500000000, 0.0006541400000000, 0.0002910700000000 ] - [ -0.0008667400000000, -0.0001144500000000, 0.0016797500000000 ] - [ 0.0009745200000000, -0.0000319200000000, -0.0003716300000000 ] - [ 0.0005690600000000, -0.0121001600000000, 0.0063233800000000 ] - [ 0.0025338300000000, 0.0005637600000000, -0.0007961700000000 ] - [ -0.0015847300000000, -0.0003562300000000, -0.0008739500000000 ] - [ 0.0011372100000000, 0.0002200400000000, 0.0007878700000000 ] - [ 0.0005690600000000, 0.0121001600000000, 0.0063233800000000 ] - [ 0.0025338300000000, -0.0005637600000000, -0.0007961700000000 ] - [ -0.0015847300000000, 0.0003562300000000, -0.0008739500000000 ] - [ 0.0011372100000000, -0.0002200400000000, 0.0007878700000000 ] - [ 0.0024984500000000, 0.0132957000000000, -0.0051095700000000 ] - [ 0.0028812500000000, -0.0006541400000000, 0.0002910700000000 ] - [ -0.0008667400000000, 0.0001144500000000, 0.0016797500000000 ] - [ 0.0009745200000000, 0.0000319200000000, -0.0003716300000000 ] - [ -0.0005782900000000, 0.0001139300000000, 0.0013726900000000 ] - [ 0.0008961500000000, -0.0002755600000000, -0.0008101900000000 ] - [ 0.0064835400000000, 0.0106058300000000, -0.0124099300000000 ] - [ 0.0038351600000000, -0.0033914300000000, 0.0028121800000000 ] - [ -0.0026107100000000, -0.0007556400000000, -0.0007251000000000 ] - [ 0.0017263700000000, -0.0001995500000000, 0.0006052600000000 ] - [ -0.0004993300000000, 0.0081055400000000, 0.0104018900000000 ] - [ 0.0035165400000000, -0.0006170300000000, -0.0007760100000000 ] - [ -0.0815658600000000, 0.0000000000000000, -0.0076559800000000 ] - [ 0.0074459600000000, 0.0000000000000000, 0.0003790700000000 ] - [ -0.0011783000000000, 0.0000000000000000, 0.0001850200000000 ] - [ 0.0011416500000000, 0.0000000000000000, 0.0003469700000000 ] - [ 0.0038740300000000, 0.0000000000000000, 0.0045388500000000 ] - [ 0.0038585200000000, 0.0000000000000000, -0.0059945800000000 ] - [ 0.0005780700000000, 0.0000000000000000, -0.0016308300000000 ] - [ 0.0005936100000000, 0.0000000000000000, 0.0020713200000000 ] - [ 0.0000620600000000, 0.0000000000000000, -0.0025473300000000 ] - [ 0.0017494800000000, 0.0000000000000000, 0.0017528600000000 ] - [ 0.0000651900000000, 0.0000000000000000, 0.0015696800000000 ] - [ 0.0017582500000000, 0.0000000000000000, -0.0019128600000000 ] - [ -0.0010844400000000, 0.0000000000000000, 0.0001148000000000 ] - [ 0.0010039900000000, 0.0000000000000000, 0.0002764600000000 ] - [ -0.0045231300000000, 0.0000000000000000, -0.0004804800000000 ] - [ 0.0027182100000000, 0.0000000000000000, -0.0001520200000000 ] - [ 0.0207306100000000, -0.0010116600000000, 0.0008289500000000 ] - [ -0.0044980000000000, 0.0000463400000000, 0.0007639800000000 ] - [ 0.0019176900000000, -0.0003935900000000, -0.0005415300000000 ] - [ -0.0016798800000000, -0.0000076800000000, -0.0002207900000000 ] - [ -0.0012323900000000, -0.0013915700000000, 0.0038948800000000 ] - [ -0.0027965200000000, 0.0013078700000000, -0.0027072900000000 ] - [ -0.0013462600000000, -0.0000791900000000, -0.0032951900000000 ] - [ -0.0024189800000000, -0.0002058000000000, 0.0036243100000000 ] - [ -0.0012323900000000, 0.0013915700000000, 0.0038948800000000 ] - [ -0.0027965200000000, -0.0013078700000000, -0.0027072900000000 ] - [ -0.0013462600000000, 0.0000791900000000, -0.0032951900000000 ] - [ -0.0024189800000000, 0.0002058000000000, 0.0036243100000000 ] - [ 0.0207306100000000, 0.0010116600000000, 0.0008289500000000 ] - [ -0.0044980000000000, -0.0000463400000000, 0.0007639800000000 ] - [ 0.0019176900000000, 0.0003935900000000, -0.0005415300000000 ] - [ -0.0016798800000000, 0.0000076800000000, -0.0002207900000000 ] - [ -0.0031021800000000, 0.0000000000000000, 0.0006436500000000 ] - [ -0.0028102100000000, 0.0000000000000000, -0.0009351300000000 ] - [ -0.0002740900000000, 0.0000000000000000, -0.0004655600000000 ] - [ -0.0000592900000000, 0.0000000000000000, -0.0003096000000000 ] - [ 0.0082504300000000, 0.0000000000000000, 0.0005145900000000 ] - [ -0.0034809100000000, 0.0000000000000000, 0.0003148600000000 ] - [ 0.0058068300000000, 0.0000000000000000, -0.0006274600000000 ] - [ -0.0038829000000000, 0.0000000000000000, -0.0004042900000000 ] - [ 0.0134339300000000, 0.0000000000000000, -0.0007751600000000 ] - [ -0.0049603400000000, 0.0000000000000000, 0.0007242800000000 ] - [ 0.0091378500000000, 0.0000000000000000, 0.0023061200000000 ] - [ -0.0040396700000000, 0.0000000000000000, -0.0010150100000000 ] - [ 0.0008861600000000, 0.0000000000000000, 0.0000767100000000 ] - [ -0.0008561300000000, 0.0000000000000000, -0.0008973100000000 ] - [ 0.0112723500000000, 0.0000000000000000, -0.0018785300000000 ] - [ -0.0209962100000000, 0.0000000000000000, 0.0023692000000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0026828300000000, -0.0006732500000000, 0.0007513100000000 ] - [ -0.0016845400000000, -0.0001035200000000, -0.0005607100000000 ] - [ 0.0006380200000000, 0.0082198900000000, -0.0103828000000000 ] - [ -0.0034861800000000, -0.0005116900000000, 0.0007909500000000 ] - [ 0.0006047900000000, 0.0000364100000000, -0.0014193500000000 ] - [ -0.0008472200000000, -0.0003734600000000, 0.0007869000000000 ] - [ -0.0064608700000000, 0.0104314200000000, 0.0123114900000000 ] - [ -0.0038020200000000, -0.0035508100000000, -0.0028947000000000 ] - [ -0.0024957800000000, 0.0132698900000000, 0.0051720900000000 ] - [ -0.0029422500000000, -0.0007312200000000, -0.0002470100000000 ] - [ 0.0008259800000000, 0.0000203900000000, -0.0016459400000000 ] - [ -0.0010295400000000, -0.0000576000000000, 0.0004007100000000 ] - [ -0.0006692400000000, 0.0121799600000000, -0.0063527700000000 ] - [ -0.0025749900000000, -0.0004878600000000, 0.0007724400000000 ] - [ 0.0015382300000000, 0.0004517400000000, 0.0008392600000000 ] - [ -0.0011817000000000, -0.0001298600000000, -0.0008320300000000 ] - [ -0.0006692400000000, -0.0121799600000000, -0.0063527700000000 ] - [ -0.0025749900000000, 0.0004878600000000, 0.0007724400000000 ] - [ 0.0015382300000000, -0.0004517400000000, 0.0008392600000000 ] - [ -0.0011817000000000, 0.0001298600000000, -0.0008320300000000 ] - [ -0.0024957800000000, -0.0132698900000000, 0.0051720900000000 ] - [ -0.0029422500000000, 0.0007312200000000, -0.0002470100000000 ] - [ 0.0008259800000000, -0.0000203900000000, -0.0016459400000000 ] - [ -0.0010295400000000, 0.0000576000000000, 0.0004007100000000 ] - [ 0.0006047900000000, -0.0000364100000000, -0.0014193500000000 ] - [ -0.0008472200000000, 0.0003734600000000, 0.0007869000000000 ] - [ -0.0064608700000000, -0.0104314200000000, 0.0123114900000000 ] - [ -0.0038020200000000, 0.0035508100000000, -0.0028947000000000 ] - [ 0.0026828300000000, 0.0006732500000000, 0.0007513100000000 ] - [ -0.0016845400000000, 0.0001035200000000, -0.0005607100000000 ] - [ 0.0006380200000000, -0.0082198900000000, -0.0103828000000000 ] - [ -0.0034861800000000, 0.0005116900000000, 0.0007909500000000 ] - [ 0.0832954000000000, 0.0000000000000000, 0.0080474200000000 ] - [ -0.0072955200000000, 0.0000000000000000, -0.0004254600000000 ] - [ 0.0013360900000000, 0.0000000000000000, -0.0002558600000000 ] - [ -0.0010001700000000, 0.0000000000000000, -0.0004198100000000 ] - [ -0.0037129300000000, 0.0000000000000000, -0.0043996400000000 ] - [ -0.0037284300000000, 0.0000000000000000, 0.0061499000000000 ] - [ -0.0004422900000000, 0.0000000000000000, 0.0016973400000000 ] - [ -0.0004273400000000, 0.0000000000000000, -0.0020167300000000 ] - [ -0.0002003700000000, 0.0000000000000000, 0.0024767800000000 ] - [ -0.0019229800000000, 0.0000000000000000, -0.0018296600000000 ] - [ -0.0001961700000000, 0.0000000000000000, -0.0016434100000000 ] - [ -0.0019120200000000, 0.0000000000000000, 0.0018438900000000 ] - [ 0.0009318200000000, 0.0000000000000000, -0.0000476200000000 ] - [ -0.0011558000000000, 0.0000000000000000, -0.0002054600000000 ] - [ 0.0043755800000000, 0.0000000000000000, 0.0005594400000000 ] - [ -0.0028752800000000, 0.0000000000000000, 0.0002242700000000 ] - [ -0.0207613500000000, 0.0010226700000000, -0.0008335500000000 ] - [ 0.0045194000000000, -0.0000804800000000, -0.0007745900000000 ] - [ -0.0019233700000000, 0.0004039300000000, 0.0005523800000000 ] - [ 0.0016806300000000, 0.0000073200000000, 0.0002206300000000 ] - [ 0.0012028700000000, 0.0014179800000000, -0.0038997100000000 ] - [ 0.0028353600000000, -0.0012831500000000, 0.0027068000000000 ] - [ 0.0013098800000000, 0.0000917200000000, 0.0033076600000000 ] - [ 0.0024423500000000, 0.0002060000000000, -0.0036266100000000 ] - [ 0.0012028700000000, -0.0014179800000000, -0.0038997100000000 ] - [ 0.0028353600000000, 0.0012831500000000, 0.0027068000000000 ] - [ 0.0013098800000000, -0.0000917200000000, 0.0033076600000000 ] - [ 0.0024423500000000, -0.0002060000000000, -0.0036266100000000 ] - [ -0.0207613500000000, -0.0010226700000000, -0.0008335500000000 ] - [ 0.0045194000000000, 0.0000804800000000, -0.0007745900000000 ] - [ -0.0019233700000000, -0.0004039300000000, 0.0005523800000000 ] - [ 0.0016806300000000, -0.0000073200000000, 0.0002206300000000 ] - [ 0.0030532100000000, 0.0000000000000000, -0.0006881600000000 ] - [ 0.0026834400000000, 0.0000000000000000, 0.0008927800000000 ] - [ 0.0002052600000000, 0.0000000000000000, 0.0004512200000000 ] - [ -0.0000417400000000, 0.0000000000000000, 0.0002893300000000 ] - [ -0.0083547200000000, 0.0000000000000000, -0.0004715600000000 ] - [ 0.0034073700000000, 0.0000000000000000, -0.0002966600000000 ] - [ -0.0058961000000000, 0.0000000000000000, 0.0006500400000000 ] - [ 0.0038077700000000, 0.0000000000000000, 0.0004502700000000 ] - [ -0.0133680700000000, 0.0000000000000000, 0.0007006300000000 ] - [ 0.0050592300000000, 0.0000000000000000, -0.0007873900000000 ] - [ -0.0090379600000000, 0.0000000000000000, -0.0024340100000000 ] - [ 0.0041414400000000, 0.0000000000000000, 0.0010233500000000 ] - [ -0.0008235200000000, 0.0000000000000000, -0.0000487100000000 ] - [ 0.0009661400000000, 0.0000000000000000, 0.0009291300000000 ] - [ -0.0128861900000000, 0.0000000000000000, 0.0016472700000000 ] - [ 0.0211723000000000, 0.0000000000000000, -0.0023485800000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004205900000000, -0.0004550400000000, 0.0013568400000000 ] - [ -0.0000038700000000, 0.0001182200000000, 0.0000818500000000 ] - [ -0.0101893100000000, 0.0071995500000000, -0.0156996500000000 ] - [ 0.0011965000000000, -0.0002131700000000, -0.0000583800000000 ] - [ 0.0003894600000000, -0.0011798900000000, -0.0007745800000000 ] - [ 0.0000656700000000, -0.0000280300000000, -0.0000949000000000 ] - [ -0.0122381000000000, 0.0063049000000000, 0.0122978000000000 ] - [ 0.0007213000000000, -0.0005820500000000, -0.0006193100000000 ] - [ -0.0163061400000000, 0.0204704900000000, 0.0082954400000000 ] - [ 0.0010630100000000, 0.0000901700000000, -0.0002925600000000 ] - [ -0.0002550500000000, 0.0004268100000000, -0.0015579200000000 ] - [ 0.0000350400000000, -0.0000275700000000, -0.0000509500000000 ] - [ -0.0118286300000000, 0.0179153800000000, -0.0116737000000000 ] - [ 0.0013616000000000, 0.0001864000000000, -0.0001215700000000 ] - [ 0.0002701100000000, 0.0003515900000000, 0.0009936900000000 ] - [ 0.0000651400000000, 0.0000480300000000, -0.0000367400000000 ] - [ 0.0119539800000000, 0.0180048700000000, 0.0117994200000000 ] - [ -0.0014165800000000, 0.0000829500000000, 0.0000885300000000 ] - [ -0.0003169300000000, 0.0002563300000000, -0.0010324600000000 ] - [ -0.0001135700000000, -0.0000465800000000, 0.0000018400000000 ] - [ 0.0160398700000000, 0.0203607700000000, -0.0081405400000000 ] - [ -0.0010998900000000, 0.0001916500000000, 0.0003276300000000 ] - [ 0.0002092800000000, 0.0005236700000000, 0.0015842500000000 ] - [ -0.0000807300000000, 0.0000659500000000, 0.0000830800000000 ] - [ -0.0003537400000000, -0.0011116700000000, 0.0007399800000000 ] - [ -0.0000177300000000, 0.0000592500000000, 0.0000615000000000 ] - [ 0.0123784500000000, 0.0064102100000000, -0.0124268500000000 ] - [ -0.0006723500000000, -0.0005108100000000, 0.0005904800000000 ] - [ -0.0003613100000000, -0.0005214000000000, -0.0013242100000000 ] - [ 0.0000499400000000, 0.0000315900000000, -0.0000446900000000 ] - [ 0.0101608000000000, 0.0071014900000000, 0.0156171300000000 ] - [ -0.0011443200000000, -0.0003012400000000, 0.0000915400000000 ] - [ -0.0001311200000000, -0.2061274300000000, 0.0010324500000000 ] - [ 0.0000780100000000, -0.0005927900000000, -0.0000357000000000 ] - [ 0.0000763600000000, -0.0005757300000000, -0.0000428400000000 ] - [ 0.0000737900000000, -0.0000375800000000, -0.0000351100000000 ] - [ 0.0000616700000000, -0.0025105100000000, 0.0000335900000000 ] - [ 0.0000930300000000, -0.0025112200000000, 0.0000254300000000 ] - [ 0.0000755600000000, -0.0017459300000000, 0.0000317800000000 ] - [ 0.0000741800000000, -0.0017450500000000, 0.0000346500000000 ] - [ -0.0000822500000000, 0.0031113000000000, -0.0000201800000000 ] - [ -0.0000672800000000, 0.0029502900000000, -0.0000229200000000 ] - [ -0.0000755300000000, 0.0031111200000000, -0.0000382600000000 ] - [ -0.0000722500000000, 0.0029509700000000, -0.0000404500000000 ] - [ -0.0000755500000000, 0.0005386300000000, 0.0000375900000000 ] - [ -0.0000746100000000, 0.0000277700000000, 0.0000357000000000 ] - [ -0.0000739500000000, 0.0081510800000000, 0.0000264800000000 ] - [ -0.0000755200000000, 0.0004201300000000, 0.0000327000000000 ] - [ -0.0000765000000000, 0.0394965500000000, -0.0029806900000000 ] - [ -0.0001125800000000, 0.0000196100000000, 0.0002476400000000 ] - [ -0.0002988500000000, 0.0000406700000000, 0.0001327700000000 ] - [ 0.0000030500000000, 0.0000011100000000, 0.0000230800000000 ] - [ -0.0034776400000000, 0.0012202300000000, 0.0047197300000000 ] - [ 0.0042120700000000, 0.0012927100000000, 0.0035407800000000 ] - [ -0.0041563400000000, -0.0003058000000000, -0.0023746300000000 ] - [ 0.0026427700000000, -0.0002723300000000, -0.0034629600000000 ] - [ 0.0034794500000000, 0.0012521900000000, -0.0047356700000000 ] - [ -0.0042169100000000, 0.0013163000000000, -0.0035580200000000 ] - [ 0.0041595300000000, -0.0003095100000000, 0.0023702700000000 ] - [ -0.0026396800000000, -0.0002718400000000, 0.0034655900000000 ] - [ 0.0002494600000000, 0.0349674600000000, 0.0019949400000000 ] - [ 0.0001091800000000, 0.0000151500000000, -0.0002446900000000 ] - [ 0.0002948300000000, 0.0000259300000000, -0.0001214600000000 ] - [ -0.0000089400000000, -0.0000014900000000, -0.0000216200000000 ] - [ -0.0000578700000000, -0.0076899400000000, -0.0000038300000000 ] - [ -0.0000287900000000, -0.0080041400000000, 0.0000012300000000 ] - [ -0.0000415200000000, -0.0004072900000000, -0.0000107600000000 ] - [ -0.0000438600000000, -0.0006511400000000, -0.0000122600000000 ] - [ -0.0000376000000000, -0.0103361700000000, -0.0000134700000000 ] - [ -0.0000430200000000, -0.0008451900000000, 0.0000118800000000 ] - [ -0.0000421100000000, -0.0056460100000000, 0.0000237200000000 ] - [ -0.0000460500000000, -0.0003388300000000, 0.0000145600000000 ] - [ 0.0000445200000000, 0.0138549700000000, -0.0001103000000000 ] - [ 0.0000396300000000, 0.0005269500000000, -0.0000129900000000 ] - [ 0.0000476300000000, 0.0091534600000000, -0.0000240000000000 ] - [ 0.0000426800000000, 0.0006234700000000, -0.0000143400000000 ] - [ 0.0000398700000000, 0.0008263500000000, 0.0000190200000000 ] - [ 0.0000486000000000, 0.0003165400000000, 0.0000202000000000 ] - [ 0.0000709200000000, 0.0148669400000000, -0.0000024600000000 ] - [ 0.0000570600000000, 0.0086252100000000, 0.0000018500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0034785500000000, 0.0031788000000000, 0.0037578900000000 ] - [ 0.0011341600000000, 0.0002120500000000, 0.0007228700000000 ] - [ 0.0121709800000000, -0.0143082200000000, 0.0132919800000000 ] - [ -0.0013500600000000, 0.0000814100000000, -0.0002908600000000 ] - [ 0.0033015900000000, -0.0037213800000000, 0.0041107800000000 ] - [ -0.0007539300000000, -0.0001039500000000, 0.0009468700000000 ] - [ -0.0125493300000000, 0.0107644500000000, 0.0066535400000000 ] - [ 0.0015478400000000, 0.0004450100000000, -0.0007878300000000 ] - [ -0.0055592100000000, 0.0076172700000000, -0.0040990900000000 ] - [ 0.0006809400000000, 0.0000342100000000, -0.0019006300000000 ] - [ 0.0000358600000000, -0.0001531700000000, 0.0041448900000000 ] - [ -0.0000334000000000, -0.0001549300000000, 0.0016788600000000 ] - [ 0.0052729900000000, -0.0096396400000000, -0.0015581100000000 ] - [ -0.0007017700000000, 0.0000628900000000, -0.0012355600000000 ] - [ -0.0006755400000000, 0.0004960300000000, 0.0035993300000000 ] - [ 0.0004956100000000, 0.0001751700000000, 0.0013768600000000 ] - [ 0.0052729900000000, 0.0096396400000000, -0.0015581100000000 ] - [ -0.0007017700000000, -0.0000628900000000, -0.0012355600000000 ] - [ -0.0006755400000000, -0.0004960300000000, 0.0035993300000000 ] - [ 0.0004956100000000, -0.0001751700000000, 0.0013768600000000 ] - [ -0.0055592100000000, -0.0076172700000000, -0.0040990900000000 ] - [ 0.0006809400000000, -0.0000342100000000, -0.0019006300000000 ] - [ 0.0000358600000000, 0.0001531700000000, 0.0041448900000000 ] - [ -0.0000334000000000, 0.0001549300000000, 0.0016788600000000 ] - [ 0.0033015900000000, 0.0037213800000000, 0.0041107800000000 ] - [ -0.0007539300000000, 0.0001039500000000, 0.0009468700000000 ] - [ -0.0125493300000000, -0.0107644500000000, 0.0066535400000000 ] - [ 0.0015478400000000, -0.0004450100000000, -0.0007878300000000 ] - [ -0.0034785500000000, -0.0031788000000000, 0.0037578900000000 ] - [ 0.0011341600000000, -0.0002120500000000, 0.0007228700000000 ] - [ 0.0121709800000000, 0.0143082200000000, 0.0132919800000000 ] - [ -0.0013500600000000, -0.0000814100000000, -0.0002908600000000 ] - [ -0.0079555300000000, 0.0000000000000000, -0.1216884800000000 ] - [ 0.0004756800000000, 0.0000000000000000, -0.0018160200000000 ] - [ 0.0002842800000000, 0.0000000000000000, 0.0082435200000000 ] - [ 0.0004583600000000, 0.0000000000000000, 0.0012543300000000 ] - [ 0.0061800300000000, 0.0000000000000000, -0.0013133000000000 ] - [ -0.0044096900000000, 0.0000000000000000, -0.0013110200000000 ] - [ -0.0019652700000000, 0.0000000000000000, 0.0026918400000000 ] - [ 0.0017348400000000, 0.0000000000000000, 0.0026930400000000 ] - [ -0.0016812200000000, 0.0000000000000000, 0.0006456800000000 ] - [ 0.0018033400000000, 0.0000000000000000, 0.0008255800000000 ] - [ 0.0024288000000000, 0.0000000000000000, 0.0006688500000000 ] - [ -0.0018648100000000, 0.0000000000000000, 0.0008425100000000 ] - [ 0.0000035500000000, 0.0000000000000000, 0.0025716900000000 ] - [ 0.0001672400000000, 0.0000000000000000, 0.0009596100000000 ] - [ -0.0005972700000000, 0.0000000000000000, -0.0039748700000000 ] - [ -0.0002614900000000, 0.0000000000000000, -0.0010364800000000 ] - [ 0.0005672500000000, -0.0000537000000000, 0.0214635700000000 ] - [ -0.0002761200000000, 0.0007552400000000, 0.0020907200000000 ] - [ 0.0004652800000000, -0.0007155200000000, -0.0053532300000000 ] - [ -0.0002149700000000, -0.0000857300000000, -0.0016916700000000 ] - [ 0.0029234700000000, 0.0007870700000000, 0.0000848200000000 ] - [ -0.0034957800000000, 0.0011937500000000, 0.0002113200000000 ] - [ -0.0045313600000000, 0.0000272300000000, -0.0038673200000000 ] - [ 0.0027205800000000, -0.0001837900000000, -0.0039503700000000 ] - [ 0.0029234700000000, -0.0007870700000000, 0.0000848200000000 ] - [ -0.0034957800000000, -0.0011937500000000, 0.0002113200000000 ] - [ -0.0045313600000000, -0.0000272300000000, -0.0038673200000000 ] - [ 0.0027205800000000, 0.0001837900000000, -0.0039503700000000 ] - [ 0.0005672500000000, 0.0000537000000000, 0.0214635700000000 ] - [ -0.0002761200000000, -0.0007552400000000, 0.0020907200000000 ] - [ 0.0004652800000000, 0.0007155200000000, -0.0053532300000000 ] - [ -0.0002149700000000, 0.0000857300000000, -0.0016916700000000 ] - [ 0.0004729700000000, 0.0000000000000000, 0.0075795700000000 ] - [ 0.0001585100000000, 0.0000000000000000, 0.0061464700000000 ] - [ -0.0010320700000000, 0.0000000000000000, -0.0043544800000000 ] - [ 0.0004207200000000, 0.0000000000000000, -0.0037444900000000 ] - [ 0.0011514000000000, 0.0000000000000000, -0.0008314400000000 ] - [ -0.0004535000000000, 0.0000000000000000, 0.0006413900000000 ] - [ 0.0018527500000000, 0.0000000000000000, -0.0043606200000000 ] - [ -0.0001141700000000, 0.0000000000000000, -0.0008926600000000 ] - [ 0.0036974900000000, 0.0000000000000000, 0.0410765300000000 ] - [ -0.0001707200000000, 0.0000000000000000, 0.0008465500000000 ] - [ 0.0029885400000000, 0.0000000000000000, -0.0234007700000000 ] - [ -0.0002979100000000, 0.0000000000000000, -0.0013145500000000 ] - [ 0.0012816800000000, 0.0000000000000000, -0.0046693700000000 ] - [ -0.0018886800000000, 0.0000000000000000, -0.0049001500000000 ] - [ -0.0033345100000000, 0.0000000000000000, 0.0131541400000000 ] - [ 0.0050735500000000, 0.0000000000000000, 0.0099681300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0034621800000000, -0.0030206300000000, -0.0037169600000000 ] - [ -0.0010725100000000, -0.0001179000000000, -0.0006914100000000 ] - [ -0.0122253700000000, 0.0145567100000000, -0.0132882000000000 ] - [ 0.0013935900000000, 0.0000058800000000, 0.0003318800000000 ] - [ -0.0031914900000000, 0.0035559400000000, -0.0041109000000000 ] - [ 0.0007890600000000, 0.0000092500000000, -0.0009837300000000 ] - [ 0.0126397300000000, -0.0109223100000000, -0.0066344300000000 ] - [ -0.0014862500000000, -0.0005108800000000, 0.0007765900000000 ] - [ 0.0055336600000000, -0.0077445000000000, 0.0040447300000000 ] - [ -0.0007272800000000, -0.0001290600000000, 0.0019232300000000 ] - [ -0.0000916600000000, 0.0000681000000000, -0.0040854000000000 ] - [ -0.0000047600000000, 0.0000640100000000, -0.0016311700000000 ] - [ -0.0053095100000000, 0.0097017800000000, 0.0014418000000000 ] - [ 0.0006638000000000, 0.0000313900000000, 0.0011896400000000 ] - [ 0.0006356500000000, -0.0004111600000000, -0.0036027600000000 ] - [ -0.0005445700000000, -0.0000812100000000, -0.0013980000000000 ] - [ -0.0053095100000000, -0.0097017800000000, 0.0014418000000000 ] - [ 0.0006638000000000, -0.0000313900000000, 0.0011896400000000 ] - [ 0.0006356500000000, 0.0004111600000000, -0.0036027600000000 ] - [ -0.0005445700000000, 0.0000812100000000, -0.0013980000000000 ] - [ 0.0055336600000000, 0.0077445000000000, 0.0040447300000000 ] - [ -0.0007272800000000, 0.0001290600000000, 0.0019232300000000 ] - [ -0.0000916600000000, -0.0000681000000000, -0.0040854000000000 ] - [ -0.0000047600000000, -0.0000640100000000, -0.0016311700000000 ] - [ -0.0031914900000000, -0.0035559400000000, -0.0041109000000000 ] - [ 0.0007890600000000, -0.0000092500000000, -0.0009837300000000 ] - [ 0.0126397300000000, 0.0109223100000000, -0.0066344300000000 ] - [ -0.0014862500000000, 0.0005108800000000, 0.0007765900000000 ] - [ 0.0034621800000000, 0.0030206300000000, -0.0037169600000000 ] - [ -0.0010725100000000, 0.0001179000000000, -0.0006914100000000 ] - [ -0.0122253700000000, -0.0145567100000000, -0.0132882000000000 ] - [ 0.0013935900000000, -0.0000058800000000, 0.0003318800000000 ] - [ 0.0077529800000000, 0.0000000000000000, 0.1186864000000000 ] - [ -0.0003264300000000, 0.0000000000000000, 0.0017324600000000 ] - [ -0.0001561600000000, 0.0000000000000000, -0.0083080700000000 ] - [ -0.0003058100000000, 0.0000000000000000, -0.0013141000000000 ] - [ -0.0059635200000000, 0.0000000000000000, 0.0013408700000000 ] - [ 0.0045273200000000, 0.0000000000000000, 0.0013421100000000 ] - [ 0.0021247100000000, 0.0000000000000000, -0.0026022800000000 ] - [ -0.0015919800000000, 0.0000000000000000, -0.0026011200000000 ] - [ 0.0015307200000000, 0.0000000000000000, -0.0007505600000000 ] - [ -0.0019548600000000, 0.0000000000000000, -0.0009159200000000 ] - [ -0.0025956500000000, 0.0000000000000000, -0.0007270600000000 ] - [ 0.0017151100000000, 0.0000000000000000, -0.0009004100000000 ] - [ -0.0001598400000000, 0.0000000000000000, -0.0024989200000000 ] - [ -0.0003165800000000, 0.0000000000000000, -0.0008895200000000 ] - [ 0.0004418400000000, 0.0000000000000000, 0.0040524800000000 ] - [ 0.0001157400000000, 0.0000000000000000, 0.0011040200000000 ] - [ -0.0005470600000000, 0.0002797800000000, -0.0213701400000000 ] - [ 0.0002671900000000, -0.0007526300000000, -0.0020834300000000 ] - [ -0.0004614600000000, 0.0006714600000000, 0.0053119100000000 ] - [ 0.0002043400000000, 0.0000832400000000, 0.0016856500000000 ] - [ -0.0029142500000000, -0.0007711700000000, -0.0000276500000000 ] - [ 0.0034848900000000, -0.0011662700000000, -0.0001666300000000 ] - [ 0.0045327400000000, -0.0000264500000000, 0.0038386100000000 ] - [ -0.0027101700000000, 0.0001865600000000, 0.0039160600000000 ] - [ -0.0029142500000000, 0.0007711700000000, -0.0000276500000000 ] - [ 0.0034848900000000, 0.0011662700000000, -0.0001666300000000 ] - [ 0.0045327400000000, 0.0000264500000000, 0.0038386100000000 ] - [ -0.0027101700000000, -0.0001865600000000, 0.0039160600000000 ] - [ -0.0005470600000000, -0.0002797800000000, -0.0213701400000000 ] - [ 0.0002671900000000, 0.0007526300000000, -0.0020834300000000 ] - [ -0.0004614600000000, -0.0006714600000000, 0.0053119100000000 ] - [ 0.0002043400000000, -0.0000832400000000, 0.0016856500000000 ] - [ -0.0005415100000000, 0.0000000000000000, -0.0075984600000000 ] - [ -0.0002683100000000, 0.0000000000000000, -0.0061894500000000 ] - [ 0.0009256200000000, 0.0000000000000000, 0.0043099200000000 ] - [ -0.0004873600000000, 0.0000000000000000, 0.0037105000000000 ] - [ -0.0012255900000000, 0.0000000000000000, 0.0009325300000000 ] - [ 0.0003606300000000, 0.0000000000000000, -0.0005916700000000 ] - [ -0.0019424500000000, 0.0000000000000000, 0.0043519900000000 ] - [ 0.0000220700000000, 0.0000000000000000, 0.0009009100000000 ] - [ -0.0032769300000000, 0.0000000000000000, -0.0381950600000000 ] - [ 0.0002417900000000, 0.0000000000000000, -0.0008504800000000 ] - [ -0.0028920400000000, 0.0000000000000000, 0.0233574700000000 ] - [ 0.0003799000000000, 0.0000000000000000, 0.0012605700000000 ] - [ -0.0011484900000000, 0.0000000000000000, 0.0046781400000000 ] - [ 0.0019286800000000, 0.0000000000000000, 0.0049009800000000 ] - [ 0.0033038000000000, 0.0000000000000000, -0.0131433600000000 ] - [ -0.0048583700000000, 0.0000000000000000, -0.0099235300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0036229600000000, -0.0012776800000000, 0.0047100100000000 ] - [ -0.0021759400000000, 0.0001950400000000, -0.0006590000000000 ] - [ 0.0304471700000000, -0.0003105500000000, 0.0094182300000000 ] - [ -0.0074781800000000, 0.0002281700000000, 0.0010014600000000 ] - [ 0.0014025500000000, 0.0002050600000000, -0.0005834000000000 ] - [ -0.0014092100000000, 0.0000360200000000, 0.0008289200000000 ] - [ 0.0034900400000000, 0.0016431900000000, 0.0000740200000000 ] - [ -0.0035356700000000, -0.0001963300000000, -0.0015639400000000 ] - [ 0.0295682900000000, 0.0010003600000000, -0.0083609400000000 ] - [ -0.0067938000000000, -0.0006411700000000, -0.0011269900000000 ] - [ 0.0006867700000000, 0.0011289300000000, -0.0046226800000000 ] - [ -0.0016779100000000, -0.0001426100000000, 0.0010466400000000 ] - [ 0.0033381500000000, -0.0020085500000000, -0.0001043600000000 ] - [ -0.0031594000000000, 0.0005435100000000, 0.0008039300000000 ] - [ 0.0024821600000000, 0.0000032100000000, -0.0002794500000000 ] - [ -0.0019864500000000, -0.0000609900000000, -0.0005816600000000 ] - [ 0.0314059100000000, -0.0001703300000000, 0.0106858500000000 ] - [ -0.0075425500000000, 0.0001291300000000, 0.0009558900000000 ] - [ 0.0035850200000000, -0.0013761500000000, 0.0046995300000000 ] - [ -0.0022272600000000, 0.0001024200000000, -0.0006870600000000 ] - [ 0.0034080700000000, 0.0017232500000000, 0.0001175700000000 ] - [ -0.0035853700000000, -0.0001087100000000, -0.0015448400000000 ] - [ 0.0013486900000000, 0.0003006500000000, -0.0005550900000000 ] - [ -0.0014527300000000, 0.0001268500000000, 0.0008654800000000 ] - [ 0.0007359100000000, 0.0012211200000000, -0.0046437100000000 ] - [ -0.0016341100000000, -0.0000505400000000, 0.0010080600000000 ] - [ 0.0316775000000000, 0.0007355500000000, -0.0100945600000000 ] - [ -0.0067341200000000, -0.0005430300000000, -0.0011448500000000 ] - [ 0.0025226000000000, -0.0000920100000000, -0.0002443900000000 ] - [ -0.0019355800000000, -0.0001522600000000, -0.0005504500000000 ] - [ 0.0033558900000000, -0.0020935700000000, -0.0000868400000000 ] - [ -0.0031105700000000, 0.0004516500000000, 0.0008460900000000 ] - [ 0.0208303800000000, 0.0000000600000000, 0.0004959000000000 ] - [ -0.0044350700000000, -0.0001100300000000, -0.0003063800000000 ] - [ 0.0019953500000000, -0.0002945900000000, 0.0004296900000000 ] - [ -0.0016050300000000, 0.0000061100000000, -0.0002426500000000 ] - [ -0.0011385100000000, 0.0034811300000000, -0.0028926300000000 ] - [ -0.0027397500000000, -0.0042071400000000, 0.0035149500000000 ] - [ -0.0012496000000000, 0.0041534200000000, 0.0045612700000000 ] - [ -0.0023662800000000, -0.0026517200000000, -0.0026848800000000 ] - [ -0.0014066900000000, 0.0041636800000000, 0.0045040000000000 ] - [ -0.0024941300000000, -0.0026360900000000, -0.0027435800000000 ] - [ -0.0012987400000000, 0.0034769200000000, -0.0029449100000000 ] - [ -0.0028923700000000, -0.0042211800000000, 0.0034644500000000 ] - [ 0.0018484900000000, -0.0002962200000000, 0.0004971700000000 ] - [ -0.0017545800000000, 0.0000059200000000, -0.0001772400000000 ] - [ 0.0206638300000000, -0.0003317300000000, 0.0006176500000000 ] - [ -0.0045810200000000, -0.0001109400000000, -0.0002389100000000 ] - [ -0.1997604300000000, -0.0144495300000000, -0.0033162000000000 ] - [ 0.0071922000000000, 0.0005255800000000, -0.0000086500000000 ] - [ -0.0057234800000000, -0.0001161100000000, -0.0000702900000000 ] - [ 0.0026696200000000, 0.0000502700000000, -0.0000115600000000 ] - [ -0.0004485800000000, 0.0002792500000000, -0.0011699600000000 ] - [ -0.0004622200000000, -0.0004497400000000, 0.0013437400000000 ] - [ -0.0004456100000000, -0.0004418300000000, 0.0013368200000000 ] - [ -0.0004632900000000, 0.0002890700000000, -0.0011701500000000 ] - [ 0.0095172700000000, 0.0016441600000000, -0.0117121400000000 ] - [ 0.0095326500000000, -0.0009207600000000, 0.0080370900000000 ] - [ 0.0095413500000000, -0.0009413600000000, 0.0079931900000000 ] - [ 0.0095596700000000, 0.0016192700000000, -0.0117476800000000 ] - [ -0.0024879100000000, 0.0010863200000000, 0.0005292500000000 ] - [ 0.0047018300000000, -0.0006076500000000, -0.0005617000000000 ] - [ -0.0015638500000000, -0.0000524800000000, 0.0003065500000000 ] - [ 0.0023976900000000, -0.0000655000000000, 0.0000182300000000 ] - [ 0.0217752700000000, 0.0261910100000000, 0.0003026900000000 ] - [ 0.0171134400000000, -0.0173682500000000, 0.0029868500000000 ] - [ -0.0000408300000000, 0.0011848700000000, 0.0001651900000000 ] - [ 0.0008236600000000, -0.0009056100000000, -0.0001906400000000 ] - [ -0.0177917300000000, -0.0006307000000000, -0.0022132000000000 ] - [ 0.0056186400000000, -0.0002074300000000, 0.0000614200000000 ] - [ -0.0121981300000000, -0.0025096400000000, 0.0013937000000000 ] - [ 0.0055237500000000, 0.0002403100000000, -0.0001355400000000 ] - [ -0.0121183300000000, -0.0024795400000000, 0.0012780800000000 ] - [ 0.0056084200000000, 0.0002404600000000, -0.0001507100000000 ] - [ -0.0177398400000000, -0.0005794600000000, -0.0021362800000000 ] - [ 0.0057077000000000, -0.0002083200000000, 0.0000220600000000 ] - [ 0.0000542800000000, 0.0011839000000000, 0.0001989400000000 ] - [ 0.0009019300000000, -0.0009068300000000, -0.0001643400000000 ] - [ 0.0216475900000000, 0.0258658600000000, 0.0003047100000000 ] - [ 0.0173422000000000, -0.0175368400000000, 0.0029991900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008979200000000, 0.0020203500000000, -0.0007261800000000 ] - [ 0.0001119700000000, 0.0004144500000000, -0.0001253500000000 ] - [ 0.0018297000000000, 0.0195028400000000, 0.0009668800000000 ] - [ 0.0013079500000000, 0.0006594900000000, -0.0002293700000000 ] - [ 0.0008589500000000, -0.0016073000000000, 0.0005429500000000 ] - [ -0.0001421300000000, -0.0003074500000000, 0.0000581100000000 ] - [ 0.0004390300000000, -0.0103842500000000, -0.0016981000000000 ] - [ -0.0005726600000000, -0.0018429100000000, -0.0006442000000000 ] - [ -0.0013243200000000, 0.0186692200000000, 0.0010641200000000 ] - [ -0.0014648800000000, 0.0016441100000000, -0.0002738600000000 ] - [ 0.0007369500000000, 0.0018503700000000, -0.0008109500000000 ] - [ -0.0001293600000000, 0.0002730800000000, 0.0000196400000000 ] - [ -0.0001208100000000, -0.0101343300000000, -0.0024318200000000 ] - [ 0.0000618500000000, -0.0007953000000000, -0.0001880600000000 ] - [ -0.0007741000000000, -0.0017400900000000, 0.0003858000000000 ] - [ 0.0001407800000000, -0.0003019400000000, -0.0001255200000000 ] - [ 0.0016218700000000, 0.0193608200000000, 0.0007392400000000 ] - [ 0.0012377900000000, 0.0005684300000000, -0.0002580200000000 ] - [ -0.0009505800000000, 0.0019422900000000, -0.0007737100000000 ] - [ 0.0000627200000000, 0.0003254800000000, -0.0001588300000000 ] - [ 0.0004059200000000, -0.0103233300000000, -0.0016883800000000 ] - [ -0.0006254500000000, -0.0017570000000000, -0.0006129000000000 ] - [ 0.0008145100000000, -0.0015207800000000, 0.0005825900000000 ] - [ -0.0001871300000000, -0.0002185900000000, 0.0000894300000000 ] - [ 0.0007855800000000, 0.0019288900000000, -0.0008312000000000 ] - [ -0.0000844200000000, 0.0003604700000000, -0.0000126800000000 ] - [ -0.0014624400000000, 0.0188056500000000, 0.0011752500000000 ] - [ -0.0014307700000000, 0.0017279700000000, -0.0003032400000000 ] - [ -0.0007277900000000, -0.0018250300000000, 0.0004140700000000 ] - [ 0.0001891200000000, -0.0003893400000000, -0.0000913200000000 ] - [ -0.0000634800000000, -0.0102042900000000, -0.0023680600000000 ] - [ 0.0001047700000000, -0.0008893500000000, -0.0001530400000000 ] - [ -0.0010102600000000, 0.0349754600000000, 0.0001915700000000 ] - [ 0.0001386400000000, 0.0000139900000000, 0.0007163700000000 ] - [ -0.0003207400000000, 0.0000318000000000, -0.0007261100000000 ] - [ 0.0000656700000000, -0.0000000100000000, -0.0001196100000000 ] - [ 0.0014757300000000, 0.0012281800000000, 0.0008126700000000 ] - [ -0.0012122800000000, 0.0012961600000000, 0.0012124000000000 ] - [ 0.0001639500000000, -0.0003196900000000, 0.0000562500000000 ] - [ 0.0002766600000000, -0.0002820500000000, -0.0001544500000000 ] - [ 0.0000060800000000, -0.0002973300000000, -0.0000030800000000 ] - [ 0.0001322200000000, -0.0002629000000000, -0.0002180500000000 ] - [ 0.0013328300000000, 0.0012447500000000, 0.0007436400000000 ] - [ -0.0013757400000000, 0.0013125500000000, 0.0011478800000000 ] - [ -0.0004780600000000, 0.0000356600000000, -0.0006567600000000 ] - [ -0.0000840300000000, 0.0000010300000000, -0.0000484600000000 ] - [ -0.0010131400000000, 0.0394895900000000, -0.0005539000000000 ] - [ -0.0000150000000000, 0.0000199200000000, 0.0007894300000000 ] - [ -0.0144568100000000, -0.1971984200000000, -0.0049599000000000 ] - [ 0.0005271800000000, -0.0015193100000000, -0.0013630600000000 ] - [ -0.0001200900000000, -0.0016131900000000, -0.0004458500000000 ] - [ 0.0000470300000000, -0.0001193000000000, -0.0000138500000000 ] - [ 0.0004418300000000, 0.0011051300000000, 0.0002610800000000 ] - [ -0.0002732200000000, 0.0011081700000000, 0.0007117900000000 ] - [ -0.0002898000000000, 0.0011184000000000, 0.0006976000000000 ] - [ 0.0004532600000000, 0.0011163600000000, 0.0002507000000000 ] - [ -0.0009185600000000, -0.0009184900000000, 0.0022507200000000 ] - [ 0.0016196200000000, -0.0009193700000000, 0.0018363400000000 ] - [ 0.0016461600000000, -0.0009429900000000, 0.0018569800000000 ] - [ -0.0009347200000000, -0.0009400200000000, 0.0022723600000000 ] - [ -0.0010868900000000, 0.0386503000000000, 0.0063685000000000 ] - [ 0.0006091200000000, 0.0013364300000000, -0.0005928800000000 ] - [ 0.0000513700000000, 0.0017854000000000, -0.0011256400000000 ] - [ 0.0000627900000000, 0.0001451600000000, -0.0001262200000000 ] - [ 0.0264615400000000, 0.0074309200000000, 0.0020578800000000 ] - [ -0.0151581700000000, 0.0040877300000000, 0.0002864300000000 ] - [ 0.0003683800000000, 0.0000072900000000, -0.0004858000000000 ] - [ -0.0003883000000000, -0.0001257300000000, -0.0004454800000000 ] - [ -0.0017048000000000, 0.0080163200000000, 0.0199581600000000 ] - [ 0.0001229400000000, 0.0002638600000000, 0.0007554900000000 ] - [ -0.0028274500000000, 0.0021770600000000, -0.0231896900000000 ] - [ 0.0002256200000000, -0.0001837300000000, -0.0001944200000000 ] - [ -0.0027395900000000, 0.0022100000000000, -0.0231034900000000 ] - [ 0.0003103400000000, -0.0001787900000000, -0.0002200600000000 ] - [ -0.0016109400000000, 0.0080499500000000, 0.0197675500000000 ] - [ 0.0002072600000000, 0.0002717200000000, 0.0007275300000000 ] - [ 0.0004507500000000, 0.0000151700000000, -0.0004550500000000 ] - [ -0.0003023800000000, -0.0001205400000000, -0.0004129700000000 ] - [ 0.0263472600000000, 0.0074541000000000, 0.0020602100000000 ] - [ -0.0149744500000000, 0.0041306500000000, 0.0002919600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0012982800000000, 0.0013025600000000, -0.0067662800000000 ] - [ -0.0008193600000000, 0.0003864600000000, -0.0016607200000000 ] - [ 0.0107966900000000, -0.0000928700000000, 0.0316931700000000 ] - [ 0.0049420300000000, 0.0000478800000000, 0.0007233100000000 ] - [ -0.0006728600000000, 0.0001797700000000, -0.0028984200000000 ] - [ 0.0005690600000000, -0.0003054400000000, -0.0017795700000000 ] - [ 0.0001521800000000, -0.0005865700000000, 0.0033483700000000 ] - [ 0.0001492500000000, -0.0006637000000000, 0.0023321100000000 ] - [ -0.0090709600000000, -0.0000798400000000, 0.0294694000000000 ] - [ -0.0049754600000000, -0.0000793400000000, 0.0036909000000000 ] - [ -0.0010608600000000, 0.0010122400000000, -0.0070282300000000 ] - [ 0.0006776900000000, 0.0003257900000000, -0.0019940900000000 ] - [ -0.0004684500000000, -0.0001309700000000, 0.0038468500000000 ] - [ 0.0006998800000000, -0.0003587300000000, 0.0011597400000000 ] - [ 0.0015686600000000, -0.0005068400000000, -0.0034135600000000 ] - [ -0.0007283500000000, -0.0003325400000000, -0.0014647300000000 ] - [ 0.0125175000000000, 0.0001871800000000, 0.0337765200000000 ] - [ 0.0048784800000000, -0.0000474100000000, 0.0006906100000000 ] - [ 0.0012364000000000, 0.0012072900000000, -0.0067870500000000 ] - [ -0.0008649100000000, 0.0002947300000000, -0.0016956100000000 ] - [ 0.0000891900000000, -0.0005111600000000, 0.0034051600000000 ] - [ 0.0001054100000000, -0.0005671800000000, 0.0023707100000000 ] - [ -0.0007132000000000, 0.0002683200000000, -0.0028673400000000 ] - [ 0.0005203500000000, -0.0002138200000000, -0.0017504900000000 ] - [ -0.0010275000000000, 0.0011010800000000, -0.0070531300000000 ] - [ 0.0007279700000000, 0.0004178500000000, -0.0020261800000000 ] - [ -0.0078108200000000, -0.0002063700000000, 0.0284809800000000 ] - [ -0.0049098200000000, 0.0000182300000000, 0.0036503900000000 ] - [ 0.0016254600000000, -0.0005975200000000, -0.0033782900000000 ] - [ -0.0006832800000000, -0.0004221100000000, -0.0014264900000000 ] - [ -0.0004312100000000, -0.0002060200000000, 0.0038544800000000 ] - [ 0.0007483600000000, -0.0004531800000000, 0.0011899900000000 ] - [ 0.0009081700000000, -0.0023935800000000, 0.0213596500000000 ] - [ 0.0008449100000000, 0.0002473200000000, 0.0020526900000000 ] - [ -0.0004713300000000, 0.0001303100000000, -0.0053616000000000 ] - [ -0.0001468500000000, 0.0000215200000000, -0.0017237200000000 ] - [ -0.0038299000000000, 0.0047398100000000, 0.0000896400000000 ] - [ 0.0027843100000000, 0.0035490300000000, 0.0002253600000000 ] - [ 0.0033736400000000, -0.0023804800000000, -0.0038287900000000 ] - [ -0.0035535400000000, -0.0034732600000000, -0.0039054200000000 ] - [ 0.0032279000000000, -0.0023678000000000, -0.0038765800000000 ] - [ -0.0036967300000000, -0.0034598300000000, -0.0039598400000000 ] - [ -0.0039655700000000, 0.0047224400000000, 0.0000208600000000 ] - [ 0.0026312400000000, 0.0035496400000000, 0.0001492700000000 ] - [ -0.0006228600000000, 0.0001276200000000, -0.0053008500000000 ] - [ -0.0002951900000000, 0.0000212100000000, -0.0016533800000000 ] - [ 0.0007546800000000, -0.0025575800000000, 0.0214759700000000 ] - [ 0.0006932500000000, 0.0002462300000000, 0.0021183300000000 ] - [ -0.0033454400000000, -0.0049963600000000, -0.1998066300000000 ] - [ -0.0000077100000000, -0.0013642400000000, -0.0058293600000000 ] - [ -0.0000729800000000, -0.0004441800000000, 0.0072863200000000 ] - [ -0.0000144400000000, -0.0000137600000000, 0.0025948300000000 ] - [ -0.0013404300000000, 0.0007024200000000, -0.0000405900000000 ] - [ 0.0011719100000000, 0.0002547700000000, -0.0000351300000000 ] - [ 0.0011707300000000, 0.0002644300000000, -0.0000274400000000 ] - [ -0.0013405000000000, 0.0007071700000000, -0.0000237700000000 ] - [ -0.0080368600000000, -0.0018394400000000, 0.0095208800000000 ] - [ 0.0117442700000000, -0.0022505000000000, 0.0095371900000000 ] - [ 0.0117170800000000, -0.0022758200000000, 0.0095013500000000 ] - [ -0.0079892200000000, -0.0018562900000000, 0.0095207000000000 ] - [ 0.0005307400000000, -0.0063710500000000, -0.0054847400000000 ] - [ -0.0005613700000000, 0.0005964100000000, -0.0017517900000000 ] - [ 0.0003045000000000, 0.0011268300000000, 0.0046036400000000 ] - [ 0.0000167200000000, 0.0001246900000000, 0.0022470000000000 ] - [ -0.0007661100000000, 0.0013613700000000, -0.0182812400000000 ] - [ -0.0013848900000000, 0.0031261500000000, -0.0141615200000000 ] - [ 0.0000579400000000, -0.0000758300000000, 0.0060135100000000 ] - [ 0.0002614200000000, -0.0004213300000000, 0.0056354400000000 ] - [ -0.0041665200000000, 0.0228362200000000, 0.0209652500000000 ] - [ 0.0000233700000000, 0.0013046400000000, 0.0006176400000000 ] - [ 0.0000812700000000, -0.0188137500000000, 0.0192327800000000 ] - [ -0.0003265700000000, -0.0008621000000000, 0.0002909100000000 ] - [ 0.0001867700000000, -0.0190424300000000, 0.0193720700000000 ] - [ -0.0002379500000000, -0.0008631000000000, 0.0002584100000000 ] - [ -0.0040522400000000, 0.0225914200000000, 0.0207573100000000 ] - [ 0.0001092300000000, 0.0013037000000000, 0.0005966500000000 ] - [ 0.0001327700000000, -0.0000782600000000, 0.0060436800000000 ] - [ 0.0003569100000000, -0.0004233000000000, 0.0056635700000000 ] - [ -0.0005551400000000, 0.0014269300000000, -0.0182354500000000 ] - [ -0.0013691900000000, 0.0031541800000000, -0.0141555500000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0020905800000000, -0.0002885600000000, 0.0012560900000000 ] - [ 0.0011228100000000, 0.0011498600000000, -0.0035408500000000 ] - [ -0.0052672800000000, -0.0032876000000000, -0.0025370800000000 ] - [ 0.0007356800000000, 0.0084823300000000, 0.0076728800000000 ] - [ 0.0029295300000000, 0.0002308800000000, 0.0020985200000000 ] - [ -0.0023616600000000, -0.0001274100000000, -0.0007480100000000 ] - [ 0.0090016200000000, 0.0094381900000000, -0.0053544200000000 ] - [ -0.0057589800000000, -0.0021545000000000, 0.0012648600000000 ] - [ -0.0080154000000000, -0.0017542600000000, 0.0025595200000000 ] - [ 0.0191158400000000, -0.0071839700000000, 0.0043067200000000 ] - [ -0.0024879000000000, -0.0007163500000000, -0.0010435000000000 ] - [ 0.0022779000000000, 0.0004235200000000, 0.0012752800000000 ] - [ 0.0128495900000000, 0.0017007800000000, 0.0048871800000000 ] - [ -0.0070134900000000, -0.0013707500000000, -0.0024667800000000 ] - [ 0.0026951900000000, -0.0001650300000000, -0.0016324100000000 ] - [ -0.0025759100000000, -0.0001365100000000, 0.0008794500000000 ] - [ 0.0128495900000000, -0.0017007800000000, 0.0048871800000000 ] - [ -0.0070134900000000, 0.0013707500000000, -0.0024667800000000 ] - [ 0.0026951900000000, 0.0001650300000000, -0.0016324100000000 ] - [ -0.0025759100000000, 0.0001365100000000, 0.0008794500000000 ] - [ -0.0080154000000000, 0.0017542600000000, 0.0025595200000000 ] - [ 0.0191158400000000, 0.0071839700000000, 0.0043067200000000 ] - [ -0.0024879000000000, 0.0007163500000000, -0.0010435000000000 ] - [ 0.0022779000000000, -0.0004235200000000, 0.0012752800000000 ] - [ 0.0029295300000000, -0.0002308800000000, 0.0020985200000000 ] - [ -0.0023616600000000, 0.0001274100000000, -0.0007480100000000 ] - [ 0.0090016200000000, -0.0094381900000000, -0.0053544200000000 ] - [ -0.0057589800000000, 0.0021545000000000, 0.0012648600000000 ] - [ -0.0020905800000000, 0.0002885600000000, 0.0012560900000000 ] - [ 0.0011228100000000, -0.0011498600000000, -0.0035408500000000 ] - [ -0.0052672800000000, 0.0032876000000000, -0.0025370800000000 ] - [ 0.0007356800000000, -0.0084823300000000, 0.0076728800000000 ] - [ -0.0030172000000000, 0.0000000000000000, 0.0004708000000000 ] - [ -0.0026581500000000, 0.0000000000000000, 0.0001697200000000 ] - [ -0.0001688500000000, 0.0000000000000000, -0.0010176600000000 ] - [ 0.0000692000000000, 0.0000000000000000, 0.0004212900000000 ] - [ 0.0083766700000000, 0.0000000000000000, -0.0011531400000000 ] - [ -0.0033665800000000, 0.0000000000000000, 0.0004376700000000 ] - [ 0.0059311200000000, 0.0000000000000000, -0.0018586900000000 ] - [ -0.0037700400000000, 0.0000000000000000, 0.0001101400000000 ] - [ -0.0041672200000000, 0.0000000000000000, 0.0002962000000000 ] - [ 0.0090238700000000, 0.0000000000000000, -0.0029675900000000 ] - [ -0.0050885800000000, 0.0000000000000000, 0.0001747900000000 ] - [ 0.0133502600000000, 0.0000000000000000, -0.0035258800000000 ] - [ 0.0007715600000000, 0.0000000000000000, 0.0012467900000000 ] - [ -0.0009831900000000, 0.0000000000000000, -0.0018777200000000 ] - [ 0.0111332800000000, 0.0000000000000000, -0.0034010700000000 ] - [ -0.0211486000000000, 0.0000000000000000, 0.0050371700000000 ] - [ 0.0216154600000000, 0.0261891600000000, -0.0006538900000000 ] - [ 0.0172883900000000, -0.0151797400000000, -0.0013701900000000 ] - [ 0.0000113500000000, 0.0004052000000000, 0.0000945800000000 ] - [ 0.0008504100000000, -0.0003467800000000, 0.0003095900000000 ] - [ 0.0056658700000000, -0.0001624900000000, -0.0000523600000000 ] - [ -0.0177778000000000, 0.0016272400000000, 0.0040789600000000 ] - [ 0.0055686900000000, -0.0002661600000000, 0.0002739300000000 ] - [ -0.0121684200000000, 0.0027136200000000, -0.0000891600000000 ] - [ 0.0056658700000000, 0.0001624900000000, -0.0000523600000000 ] - [ -0.0177778000000000, -0.0016272400000000, 0.0040789600000000 ] - [ 0.0055686900000000, 0.0002661600000000, 0.0002739300000000 ] - [ -0.0121684200000000, -0.0027136200000000, -0.0000891600000000 ] - [ 0.0216154600000000, -0.0261891600000000, -0.0006538900000000 ] - [ 0.0172883900000000, 0.0151797400000000, -0.0013701900000000 ] - [ 0.0000113500000000, -0.0004052000000000, 0.0000945800000000 ] - [ 0.0008504100000000, 0.0003467800000000, 0.0003095900000000 ] - [ -0.1291260300000000, 0.0000000000000000, -0.0167998800000000 ] - [ 0.0195500900000000, 0.0000000000000000, 0.0008794800000000 ] - [ -0.0048799600000000, 0.0000000000000000, 0.0002202500000000 ] - [ 0.0043186200000000, 0.0000000000000000, 0.0000197200000000 ] - [ 0.0117500600000000, 0.0000000000000000, -0.0180069700000000 ] - [ 0.0118013400000000, 0.0000000000000000, 0.0187033000000000 ] - [ 0.0058264700000000, 0.0000000000000000, 0.0190139200000000 ] - [ 0.0058092500000000, 0.0000000000000000, -0.0160773400000000 ] - [ 0.0017971400000000, 0.0000000000000000, -0.0053352300000000 ] - [ 0.0040365300000000, 0.0000000000000000, 0.0047978800000000 ] - [ 0.0018043700000000, 0.0000000000000000, 0.0060323600000000 ] - [ 0.0040472200000000, 0.0000000000000000, -0.0047090600000000 ] - [ 0.0039305600000000, 0.0000000000000000, -0.0000191300000000 ] - [ -0.0046494400000000, 0.0000000000000000, 0.0008680000000000 ] - [ 0.0091069300000000, 0.0000000000000000, 0.0001279000000000 ] - [ -0.0218325400000000, 0.0000000000000000, -0.0052158200000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0021219700000000, 0.0003876100000000, -0.0012218200000000 ] - [ -0.0010633700000000, -0.0010596700000000, 0.0035741200000000 ] - [ 0.0053188700000000, 0.0034132000000000, 0.0025896800000000 ] - [ -0.0006226100000000, -0.0083620500000000, -0.0076065300000000 ] - [ -0.0028803000000000, -0.0003235300000000, -0.0021291200000000 ] - [ 0.0024084500000000, 0.0000326800000000, 0.0007132300000000 ] - [ -0.0091353500000000, -0.0094494500000000, 0.0052861600000000 ] - [ 0.0058001200000000, 0.0020417100000000, -0.0012898200000000 ] - [ 0.0079927800000000, 0.0016925400000000, -0.0025648900000000 ] - [ -0.0187294500000000, 0.0065278100000000, -0.0039284400000000 ] - [ 0.0024342700000000, 0.0006345200000000, 0.0010891900000000 ] - [ -0.0022953200000000, -0.0005340900000000, -0.0012632800000000 ] - [ -0.0132360200000000, -0.0013405000000000, -0.0047074900000000 ] - [ 0.0069550900000000, 0.0014435200000000, 0.0024043900000000 ] - [ -0.0027691700000000, 0.0002613800000000, 0.0015885300000000 ] - [ 0.0025335200000000, 0.0002286500000000, -0.0009055100000000 ] - [ -0.0132360200000000, 0.0013405000000000, -0.0047074900000000 ] - [ 0.0069550900000000, -0.0014435200000000, 0.0024043900000000 ] - [ -0.0027691700000000, -0.0002613800000000, 0.0015885300000000 ] - [ 0.0025335200000000, -0.0002286500000000, -0.0009055100000000 ] - [ 0.0079927800000000, -0.0016925400000000, -0.0025648900000000 ] - [ -0.0187294500000000, -0.0065278100000000, -0.0039284400000000 ] - [ 0.0024342700000000, -0.0006345200000000, 0.0010891900000000 ] - [ -0.0022953200000000, 0.0005340900000000, -0.0012632800000000 ] - [ -0.0028803000000000, 0.0003235300000000, -0.0021291200000000 ] - [ 0.0024084500000000, -0.0000326800000000, 0.0007132300000000 ] - [ -0.0091353500000000, 0.0094494500000000, 0.0052861600000000 ] - [ 0.0058001200000000, -0.0020417100000000, -0.0012898200000000 ] - [ 0.0021219700000000, -0.0003876100000000, -0.0012218200000000 ] - [ -0.0010633700000000, 0.0010596700000000, 0.0035741200000000 ] - [ 0.0053188700000000, -0.0034132000000000, 0.0025896800000000 ] - [ -0.0006226100000000, 0.0083620500000000, -0.0076065300000000 ] - [ 0.0031399900000000, 0.0000000000000000, -0.0005433400000000 ] - [ 0.0028372300000000, 0.0000000000000000, -0.0002574500000000 ] - [ 0.0003118600000000, 0.0000000000000000, 0.0009387400000000 ] - [ 0.0000864800000000, 0.0000000000000000, -0.0004872600000000 ] - [ -0.0082279400000000, 0.0000000000000000, 0.0012245800000000 ] - [ 0.0035219600000000, 0.0000000000000000, -0.0003763100000000 ] - [ -0.0057716200000000, 0.0000000000000000, 0.0019364300000000 ] - [ 0.0039201500000000, 0.0000000000000000, -0.0000262200000000 ] - [ 0.0040115800000000, 0.0000000000000000, -0.0003803200000000 ] - [ -0.0091544600000000, 0.0000000000000000, 0.0029140100000000 ] - [ 0.0049291200000000, 0.0000000000000000, -0.0002385600000000 ] - [ -0.0134511800000000, 0.0000000000000000, 0.0034418400000000 ] - [ -0.0009397900000000, 0.0000000000000000, -0.0011829500000000 ] - [ 0.0008400800000000, 0.0000000000000000, 0.0019385300000000 ] - [ -0.0130280800000000, 0.0000000000000000, 0.0032314700000000 ] - [ 0.0210160600000000, 0.0000000000000000, -0.0048946000000000 ] - [ -0.0218078500000000, -0.0266247300000000, 0.0006673300000000 ] - [ -0.0171679000000000, 0.0149506700000000, 0.0013863400000000 ] - [ -0.0000006000000000, -0.0004117600000000, -0.0000956600000000 ] - [ -0.0008741800000000, 0.0003432400000000, -0.0003070700000000 ] - [ -0.0056587000000000, 0.0001651500000000, 0.0000787600000000 ] - [ 0.0177567300000000, -0.0016901500000000, -0.0041421300000000 ] - [ -0.0055659200000000, 0.0002708000000000, -0.0002887100000000 ] - [ 0.0121462500000000, -0.0028527800000000, 0.0001792200000000 ] - [ -0.0056587000000000, -0.0001651500000000, 0.0000787600000000 ] - [ 0.0177567300000000, 0.0016901500000000, -0.0041421300000000 ] - [ -0.0055659200000000, -0.0002708000000000, -0.0002887100000000 ] - [ 0.0121462500000000, 0.0028527800000000, 0.0001792200000000 ] - [ -0.0218078500000000, 0.0266247300000000, 0.0006673300000000 ] - [ -0.0171679000000000, -0.0149506700000000, 0.0013863400000000 ] - [ -0.0000006000000000, 0.0004117600000000, -0.0000956600000000 ] - [ -0.0008741800000000, -0.0003432400000000, -0.0003070700000000 ] - [ 0.1310024900000000, 0.0000000000000000, 0.0157442300000000 ] - [ -0.0195990900000000, 0.0000000000000000, -0.0009043600000000 ] - [ 0.0048034700000000, 0.0000000000000000, -0.0002110500000000 ] - [ -0.0044017300000000, 0.0000000000000000, -0.0000486200000000 ] - [ -0.0118852800000000, 0.0000000000000000, 0.0182249000000000 ] - [ -0.0118349200000000, 0.0000000000000000, -0.0184939600000000 ] - [ -0.0059209400000000, 0.0000000000000000, -0.0191506400000000 ] - [ -0.0059386900000000, 0.0000000000000000, 0.0159554900000000 ] - [ -0.0016849700000000, 0.0000000000000000, 0.0052937500000000 ] - [ -0.0039868700000000, 0.0000000000000000, -0.0048316000000000 ] - [ -0.0016767200000000, 0.0000000000000000, -0.0060429800000000 ] - [ -0.0039750600000000, 0.0000000000000000, 0.0046641100000000 ] - [ -0.0038378800000000, 0.0000000000000000, 0.0000436900000000 ] - [ 0.0047309700000000, 0.0000000000000000, -0.0008338800000000 ] - [ -0.0090164900000000, 0.0000000000000000, -0.0000940300000000 ] - [ 0.0218576300000000, 0.0000000000000000, 0.0052333500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000028300000000, 0.0000659000000000, 0.0000416800000000 ] - [ 0.0007319400000000, -0.0007603800000000, 0.0032745600000000 ] - [ -0.0024512800000000, 0.0000083500000000, -0.0005432400000000 ] - [ 0.0081948900000000, -0.0078299200000000, -0.0080649700000000 ] - [ -0.0003615700000000, -0.0009492400000000, -0.0024513000000000 ] - [ -0.0000851300000000, -0.0001284100000000, -0.0001477900000000 ] - [ 0.0040572400000000, -0.0071979900000000, 0.0067912200000000 ] - [ -0.0010005600000000, -0.0000841800000000, -0.0001142800000000 ] - [ -0.0022448600000000, 0.0004272200000000, -0.0004696900000000 ] - [ -0.0050965300000000, 0.0189639100000000, -0.0069824800000000 ] - [ -0.0001048500000000, 0.0000125800000000, -0.0000141800000000 ] - [ -0.0004960900000000, 0.0007111800000000, -0.0006097100000000 ] - [ 0.0037367300000000, 0.0090125300000000, -0.0039330600000000 ] - [ -0.0035053900000000, 0.0005217100000000, -0.0008222200000000 ] - [ 0.0003805300000000, 0.0008659000000000, 0.0023311800000000 ] - [ 0.0000364300000000, -0.0000747200000000, -0.0000714600000000 ] - [ -0.0040538900000000, 0.0084597200000000, 0.0042040800000000 ] - [ 0.0034458800000000, 0.0004210400000000, 0.0007866200000000 ] - [ -0.0004355600000000, 0.0007331100000000, -0.0023555200000000 ] - [ -0.0000867800000000, -0.0001816100000000, 0.0000377400000000 ] - [ 0.0021996400000000, 0.0005446200000000, 0.0005175900000000 ] - [ 0.0056830100000000, 0.0198314500000000, 0.0076016300000000 ] - [ 0.0000493100000000, 0.0001112700000000, 0.0000466800000000 ] - [ 0.0004710500000000, 0.0008426200000000, 0.0006273700000000 ] - [ 0.0004206300000000, -0.0008632700000000, 0.0024011800000000 ] - [ 0.0001233900000000, -0.0000380000000000, 0.0001158800000000 ] - [ -0.0041347700000000, -0.0074980600000000, -0.0069244200000000 ] - [ 0.0010318800000000, -0.0000157600000000, 0.0000766200000000 ] - [ 0.0000415100000000, -0.0000277100000000, -0.0000046100000000 ] - [ -0.0006922900000000, -0.0008447700000000, -0.0032435300000000 ] - [ 0.0025198700000000, -0.0000522100000000, 0.0005764800000000 ] - [ -0.0082387500000000, -0.0078911900000000, 0.0081990700000000 ] - [ 0.0001010500000000, -0.0076907900000000, -0.0000476500000000 ] - [ 0.0000533400000000, -0.0080054900000000, -0.0000503600000000 ] - [ 0.0000764200000000, -0.0004058300000000, -0.0000385500000000 ] - [ 0.0000733500000000, -0.0006508200000000, -0.0000345200000000 ] - [ 0.0000805500000000, -0.0103363800000000, 0.0000097200000000 ] - [ 0.0000752000000000, -0.0008452100000000, 0.0000356100000000 ] - [ 0.0000777200000000, -0.0056478200000000, 0.0000605200000000 ] - [ 0.0000712900000000, -0.0003384100000000, 0.0000391800000000 ] - [ -0.0000782100000000, 0.0006232300000000, -0.0000367300000000 ] - [ -0.0000715500000000, 0.0091550200000000, -0.0000402100000000 ] - [ -0.0000819900000000, 0.0005277600000000, -0.0000407400000000 ] - [ -0.0000555900000000, 0.0138559600000000, -0.0000911500000000 ] - [ -0.0000767900000000, 0.0008254200000000, 0.0000350900000000 ] - [ -0.0000757700000000, 0.0003165900000000, 0.0000316200000000 ] - [ -0.0001789400000000, 0.0148683100000000, 0.0000303900000000 ] - [ -0.0000371600000000, 0.0086272400000000, 0.0000414000000000 ] - [ 0.0258982500000000, 0.0074870400000000, 0.0013942400000000 ] - [ -0.0173921300000000, 0.0041341600000000, 0.0031405400000000 ] - [ 0.0011782800000000, 0.0000124900000000, -0.0000732400000000 ] - [ -0.0009092000000000, -0.0001213200000000, -0.0004177600000000 ] - [ 0.0002117600000000, 0.0002668500000000, 0.0013017100000000 ] - [ 0.0006101000000000, 0.0080334900000000, 0.0228045500000000 ] - [ -0.0002362700000000, -0.0001874400000000, -0.0008656400000000 ] - [ 0.0025041400000000, 0.0021171600000000, -0.0190073800000000 ] - [ -0.0002033200000000, 0.0002671300000000, -0.0013029300000000 ] - [ -0.0006014900000000, 0.0080340500000000, -0.0226256600000000 ] - [ 0.0002450300000000, -0.0001755600000000, 0.0008594000000000 ] - [ -0.0024842800000000, 0.0022694200000000, 0.0188452000000000 ] - [ -0.0261573200000000, 0.0074013700000000, -0.0013975800000000 ] - [ 0.0175114600000000, 0.0040872500000000, -0.0031420700000000 ] - [ -0.0011872000000000, 0.0000101100000000, 0.0000839900000000 ] - [ 0.0009024500000000, -0.0001246900000000, 0.0004270300000000 ] - [ -0.0000698000000000, -0.1294442200000000, -0.0008610600000000 ] - [ -0.0000226800000000, -0.0022998900000000, -0.0000258900000000 ] - [ -0.0000411800000000, -0.0019302600000000, 0.0000178800000000 ] - [ -0.0000406800000000, -0.0001506500000000, -0.0000119400000000 ] - [ -0.0000346500000000, -0.0119379600000000, -0.0000106700000000 ] - [ -0.0000524700000000, -0.0119378400000000, 0.0000084100000000 ] - [ -0.0000203500000000, -0.0054459000000000, 0.0000612700000000 ] - [ -0.0000918000000000, -0.0054450600000000, 0.0000402300000000 ] - [ 0.0000338000000000, 0.0086387100000000, -0.0000079600000000 ] - [ 0.0000463500000000, 0.0059802300000000, -0.0000123200000000 ] - [ 0.0000202900000000, 0.0086376800000000, -0.0000368400000000 ] - [ 0.0000665000000000, 0.0059801000000000, -0.0000370000000000 ] - [ 0.0000464500000000, 0.0002231900000000, 0.0000181800000000 ] - [ 0.0000451900000000, 0.0022135500000000, 0.0000210800000000 ] - [ 0.0000461500000000, 0.0020907700000000, 0.0000170400000000 ] - [ 0.0000872000000000, 0.0493415500000000, 0.0000144300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0016970200000000, 0.0004722200000000, -0.0025923400000000 ] - [ -0.0022510200000000, 0.0027700600000000, -0.0055349100000000 ] - [ -0.0026269600000000, -0.0007779300000000, 0.0014673500000000 ] - [ 0.0080320700000000, -0.0089366700000000, 0.0035155700000000 ] - [ 0.0012015500000000, -0.0020088100000000, -0.0062551000000000 ] - [ -0.0004623800000000, -0.0002986200000000, -0.0020957700000000 ] - [ -0.0045478600000000, 0.0102807300000000, 0.0078373700000000 ] - [ 0.0010416300000000, 0.0001483500000000, 0.0024297800000000 ] - [ 0.0022437800000000, -0.0006377300000000, 0.0036005200000000 ] - [ 0.0032076700000000, -0.0067642800000000, 0.0175421600000000 ] - [ -0.0008634500000000, -0.0002107300000000, -0.0023819300000000 ] - [ 0.0024043800000000, -0.0024281000000000, -0.0082563600000000 ] - [ 0.0052524400000000, -0.0024664000000000, 0.0103742000000000 ] - [ -0.0034100700000000, -0.0001191600000000, 0.0017807900000000 ] - [ -0.0034944000000000, 0.0018402000000000, -0.0076752400000000 ] - [ 0.0014250500000000, 0.0006083400000000, -0.0025807100000000 ] - [ 0.0052524400000000, 0.0024664000000000, 0.0103742000000000 ] - [ -0.0034100700000000, 0.0001191600000000, 0.0017807900000000 ] - [ -0.0034944000000000, -0.0018402000000000, -0.0076752400000000 ] - [ 0.0014250500000000, -0.0006083400000000, -0.0025807100000000 ] - [ 0.0022437800000000, 0.0006377300000000, 0.0036005200000000 ] - [ 0.0032076700000000, 0.0067642800000000, 0.0175421600000000 ] - [ -0.0008634500000000, 0.0002107300000000, -0.0023819300000000 ] - [ 0.0024043800000000, 0.0024281000000000, -0.0082563600000000 ] - [ 0.0012015500000000, 0.0020088100000000, -0.0062551000000000 ] - [ -0.0004623800000000, 0.0002986200000000, -0.0020957700000000 ] - [ -0.0045478600000000, -0.0102807300000000, 0.0078373700000000 ] - [ 0.0010416300000000, -0.0001483500000000, 0.0024297800000000 ] - [ 0.0016970200000000, -0.0004722200000000, -0.0025923400000000 ] - [ -0.0022510200000000, -0.0027700600000000, -0.0055349100000000 ] - [ -0.0026269600000000, 0.0007779300000000, 0.0014673500000000 ] - [ 0.0080320700000000, 0.0089366700000000, 0.0035155700000000 ] - [ 0.0007444100000000, 0.0000000000000000, 0.0075427900000000 ] - [ -0.0008342900000000, 0.0000000000000000, 0.0061186600000000 ] - [ -0.0003799400000000, 0.0000000000000000, -0.0043608700000000 ] - [ -0.0002314200000000, 0.0000000000000000, -0.0037570000000000 ] - [ -0.0004238000000000, 0.0000000000000000, -0.0008415600000000 ] - [ -0.0002351900000000, 0.0000000000000000, 0.0006491600000000 ] - [ 0.0007152900000000, 0.0000000000000000, -0.0043307400000000 ] - [ 0.0004973400000000, 0.0000000000000000, -0.0008697100000000 ] - [ 0.0009445800000000, 0.0000000000000000, -0.0013131800000000 ] - [ -0.0024538400000000, 0.0000000000000000, -0.0234733100000000 ] - [ -0.0008275900000000, 0.0000000000000000, 0.0008067100000000 ] - [ 0.0008216600000000, 0.0000000000000000, 0.0381026400000000 ] - [ -0.0000000900000000, 0.0000000000000000, -0.0046337300000000 ] - [ -0.0009947400000000, 0.0000000000000000, -0.0048626000000000 ] - [ -0.0018661700000000, 0.0000000000000000, 0.0131315700000000 ] - [ 0.0023309000000000, 0.0000000000000000, 0.0099434700000000 ] - [ 0.0003555000000000, 0.0021267400000000, -0.0182400900000000 ] - [ 0.0029616600000000, 0.0003175100000000, -0.0141374800000000 ] - [ 0.0001668400000000, -0.0004741300000000, 0.0060140200000000 ] - [ -0.0001708100000000, -0.0004332700000000, 0.0056395600000000 ] - [ -0.0000367400000000, 0.0007407400000000, 0.0005989100000000 ] - [ 0.0021804400000000, 0.0200153300000000, 0.0209127100000000 ] - [ 0.0001484400000000, -0.0002035400000000, 0.0002855600000000 ] - [ -0.0013281700000000, -0.0229716800000000, 0.0192016600000000 ] - [ -0.0000367400000000, -0.0007407400000000, 0.0005989100000000 ] - [ 0.0021804400000000, -0.0200153300000000, 0.0209127100000000 ] - [ 0.0001484400000000, 0.0002035400000000, 0.0002855600000000 ] - [ -0.0013281700000000, 0.0229716800000000, 0.0192016600000000 ] - [ 0.0003555000000000, -0.0021267400000000, -0.0182400900000000 ] - [ 0.0029616600000000, -0.0003175100000000, -0.0141374800000000 ] - [ 0.0001668400000000, 0.0004741300000000, 0.0060140200000000 ] - [ -0.0001708100000000, 0.0004332700000000, 0.0056395600000000 ] - [ -0.0165785100000000, 0.0000000000000000, -0.1484690000000000 ] - [ 0.0008539600000000, 0.0000000000000000, -0.0056075900000000 ] - [ 0.0001656900000000, 0.0000000000000000, 0.0210284600000000 ] - [ -0.0000053700000000, 0.0000000000000000, 0.0047071300000000 ] - [ -0.0187069000000000, 0.0000000000000000, 0.0099537900000000 ] - [ 0.0181502200000000, 0.0000000000000000, 0.0099474500000000 ] - [ 0.0158730600000000, 0.0000000000000000, 0.0093133600000000 ] - [ -0.0190274300000000, 0.0000000000000000, 0.0092891300000000 ] - [ -0.0059833700000000, 0.0000000000000000, 0.0044200500000000 ] - [ 0.0047224200000000, 0.0000000000000000, 0.0022908900000000 ] - [ 0.0053451900000000, 0.0000000000000000, 0.0044597500000000 ] - [ -0.0047547600000000, 0.0000000000000000, 0.0023232600000000 ] - [ 0.0000155800000000, 0.0000000000000000, 0.0042733700000000 ] - [ 0.0008925000000000, 0.0000000000000000, 0.0095867600000000 ] - [ 0.0001566300000000, 0.0000000000000000, -0.0048142600000000 ] - [ -0.0051792600000000, 0.0000000000000000, -0.0234553800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0016589000000000, -0.0003727800000000, 0.0026497000000000 ] - [ 0.0022781400000000, -0.0026490300000000, 0.0055956400000000 ] - [ 0.0026728300000000, 0.0008576100000000, -0.0014549700000000 ] - [ -0.0080389400000000, 0.0090905000000000, -0.0035666800000000 ] - [ -0.0011283200000000, 0.0018890300000000, 0.0062520200000000 ] - [ 0.0005004200000000, 0.0002028200000000, 0.0020777600000000 ] - [ 0.0045903000000000, -0.0103596300000000, -0.0080522900000000 ] - [ -0.0010002400000000, -0.0002315300000000, -0.0024826500000000 ] - [ -0.0023010300000000, 0.0005370100000000, -0.0035602300000000 ] - [ -0.0029214400000000, 0.0062597200000000, -0.0172499900000000 ] - [ 0.0008249400000000, 0.0001188600000000, 0.0024177600000000 ] - [ -0.0024744800000000, 0.0023527300000000, 0.0083264800000000 ] - [ -0.0055789100000000, 0.0029199400000000, -0.0099562600000000 ] - [ 0.0033739600000000, 0.0002095700000000, -0.0018017000000000 ] - [ 0.0034993100000000, -0.0017796400000000, 0.0076824200000000 ] - [ -0.0014894700000000, -0.0005241700000000, 0.0025500600000000 ] - [ -0.0055789100000000, -0.0029199400000000, -0.0099562600000000 ] - [ 0.0033739600000000, -0.0002095700000000, -0.0018017000000000 ] - [ 0.0034993100000000, 0.0017796400000000, 0.0076824200000000 ] - [ -0.0014894700000000, 0.0005241700000000, 0.0025500600000000 ] - [ -0.0023010300000000, -0.0005370100000000, -0.0035602300000000 ] - [ -0.0029214400000000, -0.0062597200000000, -0.0172499900000000 ] - [ 0.0008249400000000, -0.0001188600000000, 0.0024177600000000 ] - [ -0.0024744800000000, -0.0023527300000000, 0.0083264800000000 ] - [ -0.0011283200000000, -0.0018890300000000, 0.0062520200000000 ] - [ 0.0005004200000000, -0.0002028200000000, 0.0020777600000000 ] - [ 0.0045903000000000, 0.0103596300000000, -0.0080522900000000 ] - [ -0.0010002400000000, 0.0002315300000000, -0.0024826500000000 ] - [ -0.0016589000000000, 0.0003727800000000, 0.0026497000000000 ] - [ 0.0022781400000000, 0.0026490300000000, 0.0055956400000000 ] - [ 0.0026728300000000, -0.0008576100000000, -0.0014549700000000 ] - [ -0.0080389400000000, -0.0090905000000000, -0.0035666800000000 ] - [ -0.0005851200000000, 0.0000000000000000, -0.0076374600000000 ] - [ 0.0009969700000000, 0.0000000000000000, -0.0062211700000000 ] - [ 0.0005413000000000, 0.0000000000000000, 0.0042996100000000 ] - [ 0.0003719900000000, 0.0000000000000000, 0.0036951300000000 ] - [ 0.0005664200000000, 0.0000000000000000, 0.0009288300000000 ] - [ 0.0003786500000000, 0.0000000000000000, -0.0005792000000000 ] - [ -0.0005570700000000, 0.0000000000000000, 0.0043860300000000 ] - [ -0.0003532700000000, 0.0000000000000000, 0.0009272800000000 ] - [ -0.0010974200000000, 0.0000000000000000, 0.0012595900000000 ] - [ 0.0022827000000000, 0.0000000000000000, 0.0232807900000000 ] - [ 0.0006801000000000, 0.0000000000000000, -0.0008942000000000 ] - [ -0.0006502700000000, 0.0000000000000000, -0.0411718900000000 ] - [ -0.0001283500000000, 0.0000000000000000, 0.0047163600000000 ] - [ 0.0008276000000000, 0.0000000000000000, 0.0049401900000000 ] - [ 0.0016585600000000, 0.0000000000000000, -0.0131621000000000 ] - [ -0.0023921900000000, 0.0000000000000000, -0.0099433800000000 ] - [ -0.0002516200000000, -0.0019900000000000, 0.0182745600000000 ] - [ -0.0030239100000000, -0.0002566200000000, 0.0141816900000000 ] - [ -0.0001966700000000, 0.0004692800000000, -0.0060413300000000 ] - [ 0.0001863900000000, 0.0004284900000000, -0.0056577300000000 ] - [ 0.0000455700000000, -0.0007410500000000, -0.0006142600000000 ] - [ -0.0021703500000000, -0.0197052900000000, -0.0208085200000000 ] - [ -0.0001365600000000, 0.0002109700000000, -0.0002664200000000 ] - [ 0.0013430600000000, 0.0233300600000000, -0.0194018400000000 ] - [ 0.0000455700000000, 0.0007410500000000, -0.0006142600000000 ] - [ -0.0021703500000000, 0.0197052900000000, -0.0208085200000000 ] - [ -0.0001365600000000, -0.0002109700000000, -0.0002664200000000 ] - [ 0.0013430600000000, -0.0233300600000000, -0.0194018400000000 ] - [ -0.0002516200000000, 0.0019900000000000, 0.0182745600000000 ] - [ -0.0030239100000000, 0.0002566200000000, 0.0141816900000000 ] - [ -0.0001966700000000, -0.0004692800000000, -0.0060413300000000 ] - [ 0.0001863900000000, -0.0004284900000000, -0.0056577300000000 ] - [ 0.0159527300000000, 0.0000000000000000, 0.1507392600000000 ] - [ -0.0009272500000000, 0.0000000000000000, 0.0055914300000000 ] - [ -0.0002628500000000, 0.0000000000000000, -0.0210308100000000 ] - [ -0.0000722100000000, 0.0000000000000000, -0.0047422600000000 ] - [ 0.0184912800000000, 0.0000000000000000, -0.0099352800000000 ] - [ -0.0180799700000000, 0.0000000000000000, -0.0099403100000000 ] - [ -0.0161602700000000, 0.0000000000000000, -0.0092823200000000 ] - [ 0.0191376100000000, 0.0000000000000000, -0.0093072800000000 ] - [ 0.0060920500000000, 0.0000000000000000, -0.0044974000000000 ] - [ -0.0046537700000000, 0.0000000000000000, -0.0023681100000000 ] - [ -0.0052859300000000, 0.0000000000000000, -0.0044565900000000 ] - [ 0.0048710200000000, 0.0000000000000000, -0.0023369700000000 ] - [ 0.0000763900000000, 0.0000000000000000, -0.0042642300000000 ] - [ -0.0008096600000000, 0.0000000000000000, -0.0095847100000000 ] - [ -0.0000652000000000, 0.0000000000000000, 0.0048459300000000 ] - [ 0.0052672700000000, 0.0000000000000000, 0.0235587600000000 ]