# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b73de42d-637d-46db-b5f6-b367bcc84f72/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 Li2HIO / Pnma (62) / materials id 643069](https://mdr.nims.go.jp/datasets/a79a19ff-57fd-46b9-9940-d4738ec54b23) ## 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.350582680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.546528680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.469812860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.391555780000000, 0.000577440000000, 0.066019460000000 ] mass: 6.941000 - symbol: Li # 2 coordinates: [ 0.891555780000000, 0.499422560000000, 0.433980540000000 ] mass: 6.941000 - symbol: Li # 3 coordinates: [ 0.608444220000000, 0.500577440000000, 0.933980540000000 ] mass: 6.941000 - symbol: Li # 4 coordinates: [ 0.108444220000000, 0.999422560000000, 0.566019460000000 ] mass: 6.941000 - symbol: Li # 5 coordinates: [ 0.608444220000000, 0.999422560000000, 0.933980540000000 ] mass: 6.941000 - symbol: Li # 6 coordinates: [ 0.108444220000000, 0.500577440000000, 0.566019460000000 ] mass: 6.941000 - symbol: Li # 7 coordinates: [ 0.391555780000000, 0.499422560000000, 0.066019460000000 ] mass: 6.941000 - symbol: Li # 8 coordinates: [ 0.891555780000000, 0.000577440000000, 0.433980540000000 ] mass: 6.941000 - symbol: H # 9 coordinates: [ 0.054301770000000, 0.250000000000000, 0.273775370000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.554301770000000, 0.250000000000000, 0.226224630000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.945698230000000, 0.750000000000000, 0.726224630000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.445698230000000, 0.750000000000000, 0.773775370000000 ] mass: 1.007940 - symbol: I # 13 coordinates: [ 0.174322660000000, 0.250000000000000, 0.927346170000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.674322660000000, 0.250000000000000, 0.572653830000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.825677340000000, 0.750000000000000, 0.072653830000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.325677340000000, 0.750000000000000, 0.427346170000000 ] mass: 126.904470 - symbol: O # 17 coordinates: [ 0.020415430000000, 0.250000000000000, 0.416191620000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.520415430000000, 0.250000000000000, 0.083808380000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.979584570000000, 0.750000000000000, 0.583808380000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.479584570000000, 0.750000000000000, 0.916191620000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.096612918413981, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.180292946758909, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154563976059116 ] # c*unit_cell: lattice: - [ 10.350582680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.546528680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.469812860000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.391555780000000, 0.000577440000000, 0.066019460000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.891555780000000, 0.499422560000000, 0.433980540000000 ] mass: 6.941000 reduced_to: 2 - symbol: Li # 3 coordinates: [ 0.608444220000000, 0.500577440000000, 0.933980540000000 ] mass: 6.941000 reduced_to: 3 - symbol: Li # 4 coordinates: [ 0.108444220000000, 0.999422560000000, 0.566019460000000 ] mass: 6.941000 reduced_to: 4 - symbol: Li # 5 coordinates: [ 0.608444220000000, 0.999422560000000, 0.933980540000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.108444220000000, 0.500577440000000, 0.566019460000000 ] mass: 6.941000 reduced_to: 6 - symbol: Li # 7 coordinates: [ 0.391555780000000, 0.499422560000000, 0.066019460000000 ] mass: 6.941000 reduced_to: 7 - symbol: Li # 8 coordinates: [ 0.891555780000000, 0.000577440000000, 0.433980540000000 ] mass: 6.941000 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.054301770000000, 0.250000000000000, 0.273775370000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.554301770000000, 0.250000000000000, 0.226224630000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.945698230000000, 0.750000000000000, 0.726224630000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.445698230000000, 0.750000000000000, 0.773775370000000 ] mass: 1.007940 reduced_to: 12 - symbol: I # 13 coordinates: [ 0.174322660000000, 0.250000000000000, 0.927346170000000 ] mass: 126.904470 reduced_to: 13 - symbol: I # 14 coordinates: [ 0.674322660000000, 0.250000000000000, 0.572653830000000 ] mass: 126.904470 reduced_to: 14 - symbol: I # 15 coordinates: [ 0.825677340000000, 0.750000000000000, 0.072653830000000 ] mass: 126.904470 reduced_to: 15 - symbol: I # 16 coordinates: [ 0.325677340000000, 0.750000000000000, 0.427346170000000 ] mass: 126.904470 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.020415430000000, 0.250000000000000, 0.416191620000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.520415430000000, 0.250000000000000, 0.083808380000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.979584570000000, 0.750000000000000, 0.583808380000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.479584570000000, 0.750000000000000, 0.916191620000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 10.350582680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.093057360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.939625720000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.391555780000000, 0.000288720000000, 0.033009730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 2 coordinates: [ 0.391555780000000, 0.500288720000000, 0.033009730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 3 coordinates: [ 0.391555780000000, 0.000288720000000, 0.533009730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 4 coordinates: [ 0.391555780000000, 0.500288720000000, 0.533009730000000 ] mass: 6.941000 reduced_to: 1 - symbol: Li # 5 coordinates: [ 0.891555780000000, 0.249711280000000, 0.216990270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 6 coordinates: [ 0.891555780000000, 0.749711280000000, 0.216990270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 7 coordinates: [ 0.891555780000000, 0.249711280000000, 0.716990270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 8 coordinates: [ 0.891555780000000, 0.749711280000000, 0.716990270000000 ] mass: 6.941000 reduced_to: 5 - symbol: Li # 9 coordinates: [ 0.608444220000000, 0.250288720000000, 0.466990270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 10 coordinates: [ 0.608444220000000, 0.750288720000000, 0.466990270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 11 coordinates: [ 0.608444220000000, 0.250288720000000, 0.966990270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 12 coordinates: [ 0.608444220000000, 0.750288720000000, 0.966990270000000 ] mass: 6.941000 reduced_to: 9 - symbol: Li # 13 coordinates: [ 0.108444220000000, 0.499711280000000, 0.283009730000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 14 coordinates: [ 0.108444220000000, 0.999711280000000, 0.283009730000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 15 coordinates: [ 0.108444220000000, 0.499711280000000, 0.783009730000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 16 coordinates: [ 0.108444220000000, 0.999711280000000, 0.783009730000000 ] mass: 6.941000 reduced_to: 13 - symbol: Li # 17 coordinates: [ 0.608444220000000, 0.499711280000000, 0.466990270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 18 coordinates: [ 0.608444220000000, 0.999711280000000, 0.466990270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 19 coordinates: [ 0.608444220000000, 0.499711280000000, 0.966990270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 20 coordinates: [ 0.608444220000000, 0.999711280000000, 0.966990270000000 ] mass: 6.941000 reduced_to: 17 - symbol: Li # 21 coordinates: [ 0.108444220000000, 0.250288720000000, 0.283009730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 22 coordinates: [ 0.108444220000000, 0.750288720000000, 0.283009730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 23 coordinates: [ 0.108444220000000, 0.250288720000000, 0.783009730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 24 coordinates: [ 0.108444220000000, 0.750288720000000, 0.783009730000000 ] mass: 6.941000 reduced_to: 21 - symbol: Li # 25 coordinates: [ 0.391555780000000, 0.249711280000000, 0.033009730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 26 coordinates: [ 0.391555780000000, 0.749711280000000, 0.033009730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 27 coordinates: [ 0.391555780000000, 0.249711280000000, 0.533009730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 28 coordinates: [ 0.391555780000000, 0.749711280000000, 0.533009730000000 ] mass: 6.941000 reduced_to: 25 - symbol: Li # 29 coordinates: [ 0.891555780000000, 0.000288720000000, 0.216990270000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 30 coordinates: [ 0.891555780000000, 0.500288720000000, 0.216990270000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 31 coordinates: [ 0.891555780000000, 0.000288720000000, 0.716990270000000 ] mass: 6.941000 reduced_to: 29 - symbol: Li # 32 coordinates: [ 0.891555780000000, 0.500288720000000, 0.716990270000000 ] mass: 6.941000 reduced_to: 29 - symbol: H # 33 coordinates: [ 0.054301770000000, 0.125000000000000, 0.136887685000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 34 coordinates: [ 0.054301770000000, 0.625000000000000, 0.136887685000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 35 coordinates: [ 0.054301770000000, 0.125000000000000, 0.636887685000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 36 coordinates: [ 0.054301770000000, 0.625000000000000, 0.636887685000000 ] mass: 1.007940 reduced_to: 33 - symbol: H # 37 coordinates: [ 0.554301770000000, 0.125000000000000, 0.113112315000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 38 coordinates: [ 0.554301770000000, 0.625000000000000, 0.113112315000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 39 coordinates: [ 0.554301770000000, 0.125000000000000, 0.613112315000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 40 coordinates: [ 0.554301770000000, 0.625000000000000, 0.613112315000000 ] mass: 1.007940 reduced_to: 37 - symbol: H # 41 coordinates: [ 0.945698230000000, 0.375000000000000, 0.363112315000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 42 coordinates: [ 0.945698230000000, 0.875000000000000, 0.363112315000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 43 coordinates: [ 0.945698230000000, 0.375000000000000, 0.863112315000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 44 coordinates: [ 0.945698230000000, 0.875000000000000, 0.863112315000000 ] mass: 1.007940 reduced_to: 41 - symbol: H # 45 coordinates: [ 0.445698230000000, 0.375000000000000, 0.386887685000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 46 coordinates: [ 0.445698230000000, 0.875000000000000, 0.386887685000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 47 coordinates: [ 0.445698230000000, 0.375000000000000, 0.886887685000000 ] mass: 1.007940 reduced_to: 45 - symbol: H # 48 coordinates: [ 0.445698230000000, 0.875000000000000, 0.886887685000000 ] mass: 1.007940 reduced_to: 45 - symbol: I # 49 coordinates: [ 0.174322660000000, 0.125000000000000, 0.463673085000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.174322660000000, 0.625000000000000, 0.463673085000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.174322660000000, 0.125000000000000, 0.963673085000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 52 coordinates: [ 0.174322660000000, 0.625000000000000, 0.963673085000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 53 coordinates: [ 0.674322660000000, 0.125000000000000, 0.286326915000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 54 coordinates: [ 0.674322660000000, 0.625000000000000, 0.286326915000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 55 coordinates: [ 0.674322660000000, 0.125000000000000, 0.786326915000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 56 coordinates: [ 0.674322660000000, 0.625000000000000, 0.786326915000000 ] mass: 126.904470 reduced_to: 53 - symbol: I # 57 coordinates: [ 0.825677340000000, 0.375000000000000, 0.036326915000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 58 coordinates: [ 0.825677340000000, 0.875000000000000, 0.036326915000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 59 coordinates: [ 0.825677340000000, 0.375000000000000, 0.536326915000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 60 coordinates: [ 0.825677340000000, 0.875000000000000, 0.536326915000000 ] mass: 126.904470 reduced_to: 57 - symbol: I # 61 coordinates: [ 0.325677340000000, 0.375000000000000, 0.213673085000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 62 coordinates: [ 0.325677340000000, 0.875000000000000, 0.213673085000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 63 coordinates: [ 0.325677340000000, 0.375000000000000, 0.713673085000000 ] mass: 126.904470 reduced_to: 61 - symbol: I # 64 coordinates: [ 0.325677340000000, 0.875000000000000, 0.713673085000000 ] mass: 126.904470 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.020415430000000, 0.125000000000000, 0.208095810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.020415430000000, 0.625000000000000, 0.208095810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.020415430000000, 0.125000000000000, 0.708095810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.020415430000000, 0.625000000000000, 0.708095810000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.520415430000000, 0.125000000000000, 0.041904190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.520415430000000, 0.625000000000000, 0.041904190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.520415430000000, 0.125000000000000, 0.541904190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.520415430000000, 0.625000000000000, 0.541904190000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.979584570000000, 0.375000000000000, 0.291904190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.979584570000000, 0.875000000000000, 0.291904190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.979584570000000, 0.375000000000000, 0.791904190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.979584570000000, 0.875000000000000, 0.791904190000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.479584570000000, 0.375000000000000, 0.458095810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.479584570000000, 0.875000000000000, 0.458095810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.479584570000000, 0.375000000000000, 0.958095810000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.479584570000000, 0.875000000000000, 0.958095810000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Li) - [ 1.009635670000000, -0.050672860000000, -0.019640040000000 ] - [ -0.079164370000000, 0.973660960000000, -0.158184150000000 ] - [ -0.017456660000000, -0.141597930000000, 1.023475760000000 ]- # 2 (Li) - [ 1.009635670000000, 0.050672860000000, 0.019640040000000 ] - [ 0.079164370000000, 0.973660960000000, -0.158184150000000 ] - [ 0.017456660000000, -0.141597930000000, 1.023475760000000 ]- # 3 (Li) - [ 1.009635670000000, 0.050672860000000, -0.019640040000000 ] - [ 0.079164370000000, 0.973660960000000, 0.158184150000000 ] - [ -0.017456660000000, 0.141597930000000, 1.023475760000000 ]- # 4 (Li) - [ 1.009635670000000, -0.050672860000000, 0.019640040000000 ] - [ -0.079164370000000, 0.973660960000000, 0.158184150000000 ] - [ 0.017456660000000, 0.141597930000000, 1.023475760000000 ]- # 5 (Li) - [ 1.009635670000000, -0.050672860000000, -0.019640040000000 ] - [ -0.079164370000000, 0.973660960000000, -0.158184150000000 ] - [ -0.017456660000000, -0.141597930000000, 1.023475760000000 ]- # 6 (Li) - [ 1.009635670000000, 0.050672860000000, 0.019640040000000 ] - [ 0.079164370000000, 0.973660960000000, -0.158184150000000 ] - [ 0.017456660000000, -0.141597930000000, 1.023475760000000 ]- # 7 (Li) - [ 1.009635670000000, 0.050672860000000, -0.019640040000000 ] - [ 0.079164370000000, 0.973660960000000, 0.158184150000000 ] - [ -0.017456660000000, 0.141597930000000, 1.023475760000000 ]- # 8 (Li) - [ 1.009635670000000, -0.050672860000000, 0.019640040000000 ] - [ -0.079164370000000, 0.973660960000000, 0.158184150000000 ] - [ 0.017456660000000, 0.141597930000000, 1.023475760000000 ]- # 9 (H) - [ 0.401445170000000, 0.000000000000000, -0.288799540000000 ] - [ 0.000000000000000, 0.298724020000000, 0.000000000000000 ] - [ -0.260944880000000, 0.000000000000000, 0.725686640000000 ]- # 10 (H) - [ 0.401445170000000, 0.000000000000000, 0.288799540000000 ] - [ 0.000000000000000, 0.298724020000000, 0.000000000000000 ] - [ 0.260944880000000, 0.000000000000000, 0.725686640000000 ]- # 11 (H) - [ 0.401445170000000, 0.000000000000000, -0.288799540000000 ] - [ 0.000000000000000, 0.298724020000000, 0.000000000000000 ] - [ -0.260944880000000, 0.000000000000000, 0.725686640000000 ]- # 12 (H) - [ 0.401445170000000, 0.000000000000000, 0.288799540000000 ] - [ 0.000000000000000, 0.298724020000000, 0.000000000000000 ] - [ 0.260944880000000, 0.000000000000000, 0.725686640000000 ]- # 13 (I) - [ -0.868364380000000, 0.000000000000000, -0.118585600000000 ] - [ 0.000000000000000, -0.867867810000000, 0.000000000000000 ] - [ -0.115902690000000, 0.000000000000000, -1.165972790000000 ]- # 14 (I) - [ -0.868364380000000, 0.000000000000000, 0.118585600000000 ] - [ 0.000000000000000, -0.867867810000000, 0.000000000000000 ] - [ 0.115902690000000, 0.000000000000000, -1.165972790000000 ]- # 15 (I) - [ -0.868364380000000, 0.000000000000000, -0.118585600000000 ] - [ 0.000000000000000, -0.867867810000000, 0.000000000000000 ] - [ -0.115902690000000, 0.000000000000000, -1.165972790000000 ]- # 16 (I) - [ -0.868364380000000, 0.000000000000000, 0.118585600000000 ] - [ 0.000000000000000, -0.867867810000000, 0.000000000000000 ] - [ 0.115902690000000, 0.000000000000000, -1.165972790000000 ]- # 17 (O) - [ -1.552352140000000, 0.000000000000000, 0.084334400000000 ] - [ 0.000000000000000, -1.378178140000000, 0.000000000000000 ] - [ 0.029010900000000, 0.000000000000000, -1.606665370000000 ]- # 18 (O) - [ -1.552352140000000, 0.000000000000000, -0.084334400000000 ] - [ 0.000000000000000, -1.378178140000000, 0.000000000000000 ] - [ -0.029010900000000, 0.000000000000000, -1.606665370000000 ]- # 19 (O) - [ -1.552352140000000, 0.000000000000000, 0.084334400000000 ] - [ 0.000000000000000, -1.378178140000000, 0.000000000000000 ] - [ 0.029010900000000, 0.000000000000000, -1.606665370000000 ]- # 20 (O) - [ -1.552352140000000, 0.000000000000000, -0.084334400000000 ] - [ 0.000000000000000, -1.378178140000000, 0.000000000000000 ] - [ -0.029010900000000, 0.000000000000000, -1.606665370000000 ]dielectric_constant: - [ 2.825074760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.789617590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.040683210000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0452486300000000, -0.0022149200000000, 0.0085141100000000 ] - [ -0.0007336500000000, -0.0000034000000000, 0.0004771600000000 ] - [ -0.0004033700000000, -0.0000687200000000, 0.0003027000000000 ] - [ -0.0004021700000000, 0.0000112900000000, 0.0005119600000000 ] - [ 0.0002300000000000, -0.0001008900000000, -0.0005781500000000 ] - [ -0.0001778600000000, -0.0001894700000000, -0.0001882800000000 ] - [ 0.0003028400000000, 0.0000292100000000, -0.0002660800000000 ] - [ -0.0001304500000000, -0.0000053300000000, -0.0003985200000000 ] - [ 0.0001477600000000, 0.0002764300000000, -0.0002143200000000 ] - [ 0.0001508600000000, 0.0001103400000000, -0.0004385400000000 ] - [ 0.0013142900000000, 0.0016374800000000, -0.0013443000000000 ] - [ 0.0013123000000000, -0.0011551500000000, -0.0005833900000000 ] - [ 0.0003561900000000, 0.0000019000000000, 0.0004206600000000 ] - [ 0.0006786300000000, 0.0001518600000000, -0.0001145100000000 ] - [ 0.0003546200000000, -0.0002437600000000, 0.0005705500000000 ] - [ 0.0006741700000000, 0.0007787500000000, 0.0016819700000000 ] - [ 0.0002403000000000, -0.0000293000000000, -0.0003881500000000 ] - [ 0.0000844500000000, -0.0003568000000000, -0.0002541100000000 ] - [ 0.0004583600000000, -0.0000822300000000, -0.0004148900000000 ] - [ 0.0137566500000000, -0.0003490100000000, -0.0072537600000000 ] - [ 0.0003427700000000, -0.0002378200000000, 0.0001344000000000 ] - [ 0.0005915700000000, 0.0000748000000000, 0.0003383700000000 ] - [ 0.0005883900000000, -0.0006704000000000, 0.0018434400000000 ] - [ 0.0003391800000000, 0.0001271600000000, 0.0005921500000000 ] - [ -0.0039115100000000, 0.0001304900000000, -0.0000054700000000 ] - [ -0.0026900300000000, 0.0000626700000000, 0.0011417000000000 ] - [ -0.0004918500000000, 0.0000483200000000, 0.0004929100000000 ] - [ -0.0003234400000000, 0.0000191700000000, 0.0003061700000000 ] - [ 0.0003263000000000, 0.0002214200000000, -0.0003951900000000 ] - [ -0.0002460100000000, 0.0000648000000000, -0.0003725900000000 ] - [ 0.0002053500000000, 0.0000342400000000, -0.0003597700000000 ] - [ -0.0000753800000000, -0.0000595200000000, -0.0003360500000000 ] - [ 0.0013644000000000, -0.0000771800000000, -0.0011227800000000 ] - [ 0.0007343800000000, 0.0000044900000000, -0.0001945900000000 ] - [ 0.0004909500000000, 0.0000132400000000, -0.0001364100000000 ] - [ 0.0006444500000000, -0.0000165000000000, -0.0001996400000000 ] - [ 0.0033246400000000, 0.0029372100000000, 0.0022027500000000 ] - [ 0.0005942800000000, -0.0000066300000000, 0.0003252000000000 ] - [ 0.0004513000000000, 0.0000066100000000, -0.0000340100000000 ] - [ 0.0005219100000000, -0.0000106500000000, 0.0000624000000000 ] - [ -0.0005437600000000, 0.0000333600000000, 0.0001340800000000 ] - [ -0.0005622600000000, -0.0000315500000000, 0.0001299300000000 ] - [ -0.0002145900000000, -0.0002312200000000, 0.0000269000000000 ] - [ -0.0002048500000000, 0.0001686400000000, -0.0001272700000000 ] - [ -0.0006934900000000, 0.0000509200000000, -0.0002220200000000 ] - [ -0.0010584600000000, -0.0001716200000000, -0.0007598000000000 ] - [ -0.0009084300000000, -0.0001207500000000, -0.0003012200000000 ] - [ -0.0017905200000000, 0.0001974400000000, -0.0005631000000000 ] - [ 0.0000581700000000, 0.0000333100000000, 0.0002472100000000 ] - [ -0.0000569200000000, -0.0000497600000000, 0.0002393600000000 ] - [ 0.0066563400000000, -0.0032391500000000, 0.0017958900000000 ] - [ 0.0000851900000000, -0.0001565100000000, 0.0001161900000000 ] - [ -0.0004138200000000, -0.0000854200000000, -0.0009114600000000 ] - [ 0.0000666600000000, 0.0000104200000000, -0.0002915200000000 ] - [ -0.0006332900000000, -0.0002887200000000, 0.0006331500000000 ] - [ -0.0001270600000000, 0.0001463400000000, 0.0000085500000000 ] - [ -0.0004924600000000, -0.0001103200000000, -0.0001845400000000 ] - [ -0.0011664200000000, 0.0003231700000000, -0.0003323000000000 ] - [ -0.0001371300000000, -0.0000868900000000, -0.0002138800000000 ] - [ -0.0000825800000000, 0.0000768700000000, -0.0001865900000000 ] - [ 0.0003262900000000, 0.0000964700000000, 0.0002548400000000 ] - [ 0.0014149500000000, 0.0008401300000000, -0.0010721200000000 ] - [ 0.0002569800000000, 0.0001854700000000, -0.0000379300000000 ] - [ 0.0004614100000000, -0.0001989800000000, 0.0003447100000000 ] - [ -0.0009953700000000, 0.0000854600000000, 0.0011077800000000 ] - [ -0.0001691900000000, 0.0000090700000000, 0.0000375300000000 ] - [ -0.0006038300000000, -0.0001057000000000, -0.0007992100000000 ] - [ -0.0000966300000000, 0.0000750800000000, 0.0000286200000000 ] - [ 0.0149124200000000, 0.0060884200000000, 0.0010434900000000 ] - [ 0.0002116500000000, 0.0006987700000000, -0.0005478500000000 ] - [ 0.0004283300000000, 0.0000373100000000, -0.0000246600000000 ] - [ 0.0002434400000000, -0.0000341800000000, -0.0000194400000000 ] - [ -0.0002634000000000, 0.0000663600000000, -0.0000146000000000 ] - [ -0.0003920400000000, -0.0000843900000000, -0.0000986500000000 ] - [ -0.0008208100000000, 0.0005587200000000, -0.0004639400000000 ] - [ -0.0007323600000000, -0.0004131800000000, -0.0001898600000000 ] - [ 0.0001464400000000, -0.0001265700000000, 0.0000101000000000 ] - [ 0.0004219100000000, 0.0001979200000000, 0.0006568100000000 ] - [ 0.0007621300000000, -0.0008220500000000, 0.0005976500000000 ] - [ 0.0109604300000000, -0.0044868600000000, -0.0043759400000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0440250700000000, 0.0016150900000000, -0.0073051500000000 ] - [ 0.0000938800000000, 0.0000978900000000, 0.0003536600000000 ] - [ -0.0002280700000000, 0.0001609800000000, 0.0005222800000000 ] - [ -0.0002314900000000, 0.0000820900000000, 0.0003144300000000 ] - [ -0.0008696800000000, 0.0000070700000000, -0.0002536200000000 ] - [ -0.0004594300000000, 0.0000901100000000, -0.0006395800000000 ] - [ -0.0009380100000000, -0.0001166000000000, -0.0005608100000000 ] - [ -0.0005043000000000, -0.0000848400000000, -0.0004297700000000 ] - [ 0.0004844000000000, -0.0001846600000000, -0.0006172600000000 ] - [ 0.0004852800000000, -0.0000189600000000, -0.0003944800000000 ] - [ -0.0006862600000000, -0.0015421200000000, 0.0005173800000000 ] - [ -0.0006839400000000, 0.0012419700000000, -0.0002541400000000 ] - [ 0.0002804600000000, -0.0000847400000000, 0.0004109000000000 ] - [ -0.0000400800000000, -0.0002398200000000, 0.0009490000000000 ] - [ 0.0002800700000000, 0.0001545500000000, 0.0002618000000000 ] - [ -0.0000441500000000, -0.0008739800000000, -0.0008534800000000 ] - [ 0.0003960500000000, -0.0000647300000000, -0.0004416300000000 ] - [ 0.0005532700000000, 0.0002614000000000, -0.0005761300000000 ] - [ 0.0001782300000000, -0.0000127000000000, -0.0004147700000000 ] - [ -0.0129070600000000, 0.0002619200000000, 0.0062811300000000 ] - [ 0.0002980000000000, 0.0003300400000000, 0.0006967800000000 ] - [ 0.0000441400000000, 0.0000177800000000, 0.0004881400000000 ] - [ 0.0000423100000000, 0.0007702000000000, -0.0010136600000000 ] - [ 0.0002933900000000, -0.0000300600000000, 0.0002348500000000 ] - [ 0.0032789800000000, -0.0002524800000000, 0.0008396400000000 ] - [ 0.0020618700000000, -0.0001159200000000, -0.0003119500000000 ] - [ -0.0001451900000000, -0.0001343300000000, 0.0003380000000000 ] - [ -0.0003067800000000, -0.0001057400000000, 0.0005215800000000 ] - [ -0.0009589700000000, -0.0001280400000000, -0.0004343500000000 ] - [ -0.0003810800000000, 0.0000291400000000, -0.0004571600000000 ] - [ -0.0008416000000000, 0.0000488900000000, -0.0004717200000000 ] - [ -0.0005624300000000, 0.0001477600000000, -0.0004964700000000 ] - [ -0.0001434900000000, 0.0000801700000000, 0.0008009300000000 ] - [ 0.0004864600000000, -0.0000042700000000, -0.0001161800000000 ] - [ 0.0007418200000000, -0.0000122300000000, -0.0002082800000000 ] - [ 0.0005826000000000, 0.0000175200000000, -0.0001296600000000 ] - [ -0.0020865100000000, -0.0028863500000000, -0.0018544900000000 ] - [ 0.0006340000000000, 0.0000070500000000, 0.0000099600000000 ] - [ 0.0007750200000000, -0.0000055500000000, 0.0003631100000000 ] - [ 0.0007036800000000, 0.0000117100000000, 0.0002644200000000 ] - [ -0.0006861100000000, -0.0000322000000000, 0.0002012100000000 ] - [ -0.0006671100000000, 0.0000327500000000, 0.0002050500000000 ] - [ -0.0010091700000000, 0.0002314400000000, 0.0002919300000000 ] - [ -0.0010155100000000, -0.0001677300000000, 0.0004342700000000 ] - [ -0.0005300500000000, -0.0000502500000000, -0.0000950700000000 ] - [ -0.0001699700000000, 0.0001722000000000, 0.0004366300000000 ] - [ -0.0003167000000000, 0.0001216400000000, -0.0000247500000000 ] - [ 0.0005719500000000, -0.0001856600000000, 0.0002585500000000 ] - [ -0.0000299400000000, -0.0000311600000000, 0.0001153100000000 ] - [ 0.0000853300000000, 0.0000496300000000, 0.0001227700000000 ] - [ -0.0068818200000000, 0.0034253700000000, -0.0015550900000000 ] - [ -0.0000587500000000, 0.0001576600000000, 0.0002447700000000 ] - [ 0.0004427500000000, 0.0000843900000000, 0.0005471800000000 ] - [ -0.0000371800000000, -0.0000101900000000, -0.0000713200000000 ] - [ 0.0006595300000000, 0.0002887300000000, -0.0009887800000000 ] - [ 0.0001564500000000, -0.0001434000000000, -0.0003699400000000 ] - [ 0.0004627200000000, 0.0001110700000000, -0.0001798600000000 ] - [ 0.0011292500000000, -0.0003171000000000, -0.0000315100000000 ] - [ 0.0001071300000000, 0.0000858000000000, -0.0001489100000000 ] - [ 0.0000546000000000, -0.0000767000000000, -0.0001740900000000 ] - [ -0.0003565500000000, -0.0000968500000000, 0.0001084800000000 ] - [ -0.0014388200000000, -0.0008372700000000, 0.0014332100000000 ] - [ -0.0002874200000000, -0.0001830900000000, 0.0004022900000000 ] - [ -0.0004914600000000, 0.0002032800000000, 0.0000175700000000 ] - [ 0.0011341600000000, -0.0000871700000000, -0.0009524100000000 ] - [ 0.0003083000000000, -0.0000059600000000, 0.0001142100000000 ] - [ 0.0007366300000000, 0.0001082800000000, 0.0009782500000000 ] - [ 0.0002328900000000, -0.0000735300000000, 0.0001371600000000 ] - [ -0.0142531400000000, -0.0055030600000000, -0.0011825000000000 ] - [ -0.0000695300000000, -0.0007000300000000, 0.0003775200000000 ] - [ -0.0002941700000000, -0.0000363600000000, -0.0001394700000000 ] - [ -0.0001122400000000, 0.0000290700000000, -0.0001431000000000 ] - [ 0.0001295100000000, -0.0000671500000000, -0.0001576000000000 ] - [ 0.0002550400000000, 0.0000849400000000, -0.0000739300000000 ] - [ 0.0006841700000000, -0.0005611200000000, 0.0003048800000000 ] - [ 0.0005918200000000, 0.0004159400000000, 0.0000443200000000 ] - [ -0.0002832900000000, 0.0001288400000000, 0.0001471900000000 ] - [ -0.0005663700000000, -0.0001943000000000, -0.0004934400000000 ] - [ -0.0008931900000000, 0.0008179500000000, -0.0004359100000000 ] - [ -0.0109942400000000, 0.0042760200000000, 0.0043616900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0027525000000000, -0.0499137400000000, -0.0071146900000000 ] - [ -0.0003768700000000, 0.0009437000000000, 0.0003904000000000 ] - [ -0.0004411600000000, -0.0003810800000000, 0.0003443700000000 ] - [ -0.0003595100000000, 0.0002930800000000, 0.0003383800000000 ] - [ -0.0002582200000000, 0.0000858700000000, -0.0002690700000000 ] - [ -0.0001808900000000, 0.0000036200000000, -0.0003910300000000 ] - [ -0.0003981300000000, 0.0001485400000000, -0.0006247400000000 ] - [ -0.0003620800000000, -0.0001507300000000, -0.0004016300000000 ] - [ 0.0002601100000000, 0.0001629900000000, -0.0002565200000000 ] - [ 0.0000927100000000, 0.0001598800000000, -0.0004767400000000 ] - [ 0.0015338600000000, 0.0014838200000000, -0.0013354700000000 ] - [ -0.0012578400000000, 0.0014864700000000, -0.0002565000000000 ] - [ 0.0001250100000000, 0.0003452800000000, 0.0005425400000000 ] - [ 0.0011391300000000, -0.0009944600000000, 0.0004378200000000 ] - [ 0.0003657900000000, 0.0003359800000000, 0.0006216800000000 ] - [ 0.0005130900000000, -0.0010054600000000, -0.0004855800000000 ] - [ 0.0003350800000000, 0.0001508500000000, -0.0004336700000000 ] - [ 0.0000067500000000, -0.0004710000000000, -0.0002850100000000 ] - [ 0.0002879800000000, 0.0006662400000000, -0.0003932700000000 ] - [ -0.0000198800000000, -0.0052924100000000, -0.0009288000000000 ] - [ 0.0002504800000000, -0.0000198200000000, 0.0007718900000000 ] - [ 0.0010558700000000, 0.0006802600000000, 0.0002327000000000 ] - [ 0.0002950800000000, 0.0006907700000000, -0.0003846100000000 ] - [ 0.0006025900000000, -0.0000109200000000, 0.0005112100000000 ] - [ -0.0005044900000000, 0.0080892300000000, 0.0002965000000000 ] - [ -0.0004043400000000, 0.0077754400000000, 0.0001117400000000 ] - [ -0.0004022100000000, -0.0001452200000000, 0.0003737100000000 ] - [ -0.0003843800000000, 0.0002469600000000, 0.0003015100000000 ] - [ -0.0001524100000000, -0.0004420300000000, -0.0004281100000000 ] - [ -0.0003035300000000, 0.0003532900000000, -0.0002427500000000 ] - [ -0.0003245900000000, -0.0002826200000000, -0.0005990000000000 ] - [ -0.0004236300000000, 0.0002881200000000, -0.0004195900000000 ] - [ 0.0002476900000000, -0.0001384300000000, 0.0006530400000000 ] - [ 0.0007429200000000, 0.0001447100000000, -0.0002436500000000 ] - [ 0.0008100500000000, -0.0000228800000000, -0.0003272600000000 ] - [ 0.0006637500000000, 0.0000255800000000, -0.0002429400000000 ] - [ 0.0029743400000000, 0.0008901500000000, 0.0015663900000000 ] - [ 0.0004393100000000, 0.0002188800000000, -0.0000235900000000 ] - [ 0.0005113000000000, -0.0000383000000000, -0.0000035100000000 ] - [ 0.0006309300000000, 0.0000418900000000, 0.0002030000000000 ] - [ -0.0005841900000000, 0.0000380000000000, 0.0002086300000000 ] - [ -0.0005700800000000, -0.0000345400000000, 0.0000820900000000 ] - [ -0.0006553100000000, 0.0002229200000000, 0.0000821400000000 ] - [ -0.0007463800000000, -0.0002093400000000, 0.0002627500000000 ] - [ -0.0005386500000000, 0.0000247000000000, 0.0000456800000000 ] - [ -0.0013096500000000, -0.0000436700000000, -0.0009989600000000 ] - [ -0.0006706200000000, 0.0002121500000000, -0.0004723100000000 ] - [ -0.0013052700000000, 0.0008845200000000, 0.0023088000000000 ] - [ -0.0001030500000000, 0.0003501800000000, 0.0003111400000000 ] - [ -0.0000343100000000, -0.0003620000000000, 0.0002947000000000 ] - [ -0.0023867900000000, 0.0032003500000000, -0.0002873000000000 ] - [ -0.0004249200000000, -0.0008025800000000, -0.0000727300000000 ] - [ -0.0002623300000000, 0.0001793300000000, -0.0009190300000000 ] - [ 0.0001241000000000, -0.0001782200000000, -0.0001169000000000 ] - [ -0.0001414800000000, 0.0002897400000000, 0.0002947800000000 ] - [ 0.0002114000000000, -0.0002904600000000, -0.0003283700000000 ] - [ -0.0001533900000000, -0.0004240900000000, -0.0002446200000000 ] - [ 0.0004689900000000, 0.0004214100000000, -0.0000585800000000 ] - [ -0.0000239400000000, -0.0001503400000000, -0.0001946100000000 ] - [ 0.0000093900000000, 0.0001518400000000, -0.0001082300000000 ] - [ 0.0002626400000000, -0.0007452000000000, -0.0003420400000000 ] - [ 0.0002243200000000, 0.0029414000000000, -0.0017521800000000 ] - [ -0.0000074500000000, -0.0002413600000000, 0.0004534200000000 ] - [ -0.0004161400000000, 0.0002438000000000, -0.0003210800000000 ] - [ 0.0001480300000000, 0.0004790100000000, -0.0007471900000000 ] - [ -0.0001852500000000, -0.0004778500000000, 0.0001095400000000 ] - [ 0.0000756800000000, 0.0001413200000000, 0.0009986700000000 ] - [ -0.0000382700000000, -0.0001298700000000, 0.0000737700000000 ] - [ 0.0085176100000000, 0.0159784900000000, 0.0019706200000000 ] - [ 0.0006054700000000, -0.0018634300000000, 0.0000668900000000 ] - [ 0.0003288100000000, 0.0002783200000000, -0.0000366200000000 ] - [ 0.0001024000000000, -0.0002803000000000, -0.0000699500000000 ] - [ -0.0000309900000000, -0.0002341800000000, -0.0002924300000000 ] - [ -0.0008117200000000, 0.0002403800000000, 0.0000393600000000 ] - [ 0.0000556200000000, -0.0006119800000000, 0.0001585300000000 ] - [ -0.0000383000000000, 0.0005934200000000, 0.0000476600000000 ] - [ -0.0001066200000000, -0.0001399900000000, -0.0000957900000000 ] - [ 0.0007122900000000, 0.0001618900000000, 0.0008930800000000 ] - [ -0.0002463700000000, -0.0018703200000000, 0.0005788700000000 ] - [ -0.0046324700000000, 0.0156540400000000, 0.0070486200000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010791900000000, 0.0499802600000000, 0.0083254900000000 ] - [ -0.0002651900000000, -0.0008523700000000, 0.0004405900000000 ] - [ -0.0002025300000000, 0.0004713500000000, 0.0004894300000000 ] - [ -0.0002832200000000, -0.0001992000000000, 0.0004944600000000 ] - [ -0.0003683900000000, -0.0001815000000000, -0.0005574500000000 ] - [ -0.0004584800000000, -0.0001017600000000, -0.0004414800000000 ] - [ -0.0002439500000000, -0.0002378900000000, -0.0002063000000000 ] - [ -0.0002778400000000, 0.0000643700000000, -0.0004270100000000 ] - [ 0.0003807900000000, -0.0000723500000000, -0.0005797000000000 ] - [ 0.0005467900000000, -0.0000716800000000, -0.0003571400000000 ] - [ -0.0008806800000000, -0.0013922200000000, 0.0004984700000000 ] - [ 0.0019111500000000, -0.0013943800000000, -0.0005921000000000 ] - [ 0.0005167000000000, -0.0004238700000000, 0.0002945200000000 ] - [ -0.0005139700000000, 0.0009116900000000, 0.0003865300000000 ] - [ 0.0002748400000000, -0.0004266800000000, 0.0002144900000000 ] - [ 0.0001227400000000, 0.0009100900000000, 0.0013195400000000 ] - [ 0.0002997400000000, -0.0002451100000000, -0.0003953300000000 ] - [ 0.0006252100000000, 0.0003774000000000, -0.0005407600000000 ] - [ 0.0003518800000000, -0.0007622900000000, -0.0004393900000000 ] - [ 0.0005842800000000, 0.0051961100000000, 0.0001242200000000 ] - [ 0.0003953100000000, 0.0001078400000000, 0.0000621200000000 ] - [ -0.0004050500000000, -0.0005957100000000, 0.0006038000000000 ] - [ 0.0003444000000000, -0.0005942400000000, 0.0012225600000000 ] - [ 0.0000300300000000, 0.0001109800000000, 0.0003181800000000 ] - [ -0.0001206300000000, -0.0080321200000000, 0.0005310600000000 ] - [ -0.0002199900000000, -0.0079941900000000, 0.0007162100000000 ] - [ -0.0002212700000000, 0.0000574300000000, 0.0004556600000000 ] - [ -0.0002518000000000, -0.0003325600000000, 0.0005311700000000 ] - [ -0.0004916100000000, 0.0005330700000000, -0.0004101400000000 ] - [ -0.0003342500000000, -0.0002597000000000, -0.0005929500000000 ] - [ -0.0003111800000000, 0.0003644400000000, -0.0002308200000000 ] - [ -0.0002131300000000, -0.0002020400000000, -0.0004124400000000 ] - [ 0.0009814900000000, 0.0001386600000000, -0.0009861100000000 ] - [ 0.0004777700000000, -0.0001440000000000, -0.0000678400000000 ] - [ 0.0004232800000000, 0.0000232100000000, -0.0000171100000000 ] - [ 0.0005688400000000, -0.0000249700000000, -0.0000992600000000 ] - [ -0.0017139800000000, -0.0008838300000000, -0.0012341100000000 ] - [ 0.0007949800000000, -0.0002191700000000, 0.0003705700000000 ] - [ 0.0007186000000000, 0.0000386000000000, 0.0003396800000000 ] - [ 0.0005978200000000, -0.0000415600000000, 0.0001305600000000 ] - [ -0.0006466200000000, -0.0000374600000000, 0.0001292000000000 ] - [ -0.0006646400000000, 0.0000347600000000, 0.0002668000000000 ] - [ -0.0005707700000000, -0.0002237200000000, 0.0002441800000000 ] - [ -0.0004785000000000, 0.0002094300000000, 0.0000575300000000 ] - [ -0.0006873000000000, -0.0000242600000000, -0.0003702800000000 ] - [ 0.0000807200000000, 0.0000420500000000, 0.0006673200000000 ] - [ -0.0005585700000000, -0.0002107800000000, 0.0001385800000000 ] - [ 0.0001059900000000, -0.0008901300000000, -0.0026462100000000 ] - [ 0.0001298700000000, -0.0003501400000000, 0.0000503200000000 ] - [ 0.0000610200000000, 0.0003612500000000, 0.0000688900000000 ] - [ 0.0023569800000000, -0.0031676300000000, 0.0006265600000000 ] - [ 0.0004564500000000, 0.0008089700000000, 0.0004394500000000 ] - [ 0.0002886400000000, -0.0001789300000000, 0.0005573900000000 ] - [ -0.0000973900000000, 0.0001788200000000, -0.0002454700000000 ] - [ 0.0001683000000000, -0.0002887900000000, -0.0006582000000000 ] - [ -0.0001845700000000, 0.0002898700000000, -0.0000333200000000 ] - [ 0.0001269100000000, 0.0004263400000000, -0.0001177200000000 ] - [ -0.0004936100000000, -0.0004224000000000, -0.0003034000000000 ] - [ -0.0000027600000000, 0.0001511100000000, -0.0001679500000000 ] - [ -0.0000368300000000, -0.0001514700000000, -0.0002537000000000 ] - [ -0.0002864900000000, 0.0007401000000000, 0.0006997800000000 ] - [ -0.0002674600000000, -0.0029687900000000, 0.0021679600000000 ] - [ -0.0000190100000000, 0.0002419500000000, -0.0000885600000000 ] - [ 0.0003890100000000, -0.0002434400000000, 0.0006858200000000 ] - [ -0.0000167900000000, -0.0004773100000000, 0.0009249200000000 ] - [ 0.0003234400000000, 0.0004779400000000, 0.0000472300000000 ] - [ 0.0000501200000000, -0.0001406300000000, -0.0008100600000000 ] - [ 0.0001634400000000, 0.0001317900000000, 0.0001182000000000 ] - [ -0.0077547700000000, -0.0154032100000000, -0.0020799700000000 ] - [ -0.0004862500000000, 0.0018705400000000, -0.0002582900000000 ] - [ -0.0002035000000000, -0.0002778700000000, -0.0001421900000000 ] - [ 0.0000229700000000, 0.0002765100000000, -0.0001066600000000 ] - [ -0.0000947200000000, 0.0002363100000000, 0.0001119900000000 ] - [ 0.0006910900000000, -0.0002419100000000, -0.0002344400000000 ] - [ -0.0001870800000000, 0.0006129800000000, -0.0003303800000000 ] - [ -0.0000947000000000, -0.0005938400000000, -0.0002096500000000 ] - [ -0.0000260000000000, 0.0001419700000000, 0.0002674300000000 ] - [ -0.0008478300000000, -0.0001578100000000, -0.0007134300000000 ] - [ 0.0001125300000000, 0.0018645300000000, -0.0004045400000000 ] - [ 0.0049299800000000, -0.0162468100000000, -0.0073769800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0075565000000000, -0.0073734500000000, -0.0252632800000000 ] - [ -0.0002571300000000, 0.0000183300000000, 0.0000259300000000 ] - [ -0.0004382200000000, -0.0000271600000000, 0.0012453900000000 ] - [ -0.0002293600000000, -0.0000341600000000, 0.0007197000000000 ] - [ -0.0001512200000000, 0.0000962500000000, -0.0007350500000000 ] - [ -0.0005572600000000, -0.0000218100000000, -0.0007326700000000 ] - [ -0.0004689000000000, -0.0002511900000000, -0.0001252100000000 ] - [ -0.0003356900000000, -0.0000321400000000, -0.0001946700000000 ] - [ 0.0002988400000000, 0.0001031600000000, -0.0001148300000000 ] - [ 0.0005251800000000, -0.0001195000000000, -0.0001160600000000 ] - [ 0.0001583300000000, -0.0001276900000000, -0.0008501700000000 ] - [ -0.0006083000000000, 0.0009606300000000, -0.0008540100000000 ] - [ 0.0001690600000000, -0.0002434900000000, 0.0004624400000000 ] - [ -0.0009502800000000, 0.0008605100000000, 0.0009191000000000 ] - [ 0.0003160200000000, -0.0001678200000000, 0.0004625900000000 ] - [ 0.0008483600000000, -0.0000711100000000, 0.0009226600000000 ] - [ 0.0003502700000000, -0.0000649600000000, -0.0002238500000000 ] - [ 0.0004838600000000, 0.0000807600000000, -0.0000176600000000 ] - [ 0.0003169500000000, -0.0000224500000000, -0.0005397400000000 ] - [ -0.0064385500000000, -0.0005748000000000, -0.0023305600000000 ] - [ 0.0001439400000000, 0.0001406900000000, 0.0003858800000000 ] - [ -0.0011002300000000, -0.0007610500000000, 0.0008941700000000 ] - [ 0.0003976300000000, -0.0001438700000000, 0.0008943900000000 ] - [ 0.0005975200000000, 0.0004003300000000, 0.0003865700000000 ] - [ -0.0007494400000000, 0.0000599800000000, -0.0017609500000000 ] - [ 0.0004129800000000, 0.0002773900000000, -0.0028818500000000 ] - [ -0.0002351300000000, -0.0000002000000000, 0.0007088700000000 ] - [ -0.0004292300000000, 0.0000718000000000, 0.0013210800000000 ] - [ -0.0003453900000000, 0.0000523800000000, -0.0008079700000000 ] - [ -0.0003632700000000, -0.0001311100000000, -0.0006287700000000 ] - [ -0.0003759200000000, 0.0002274100000000, -0.0001081300000000 ] - [ -0.0003955800000000, 0.0000451700000000, -0.0002215600000000 ] - [ 0.0006380900000000, 0.0002635100000000, -0.0012654800000000 ] - [ 0.0005303600000000, -0.0001502900000000, -0.0005654600000000 ] - [ 0.0005435400000000, -0.0000470400000000, 0.0001612600000000 ] - [ 0.0005470500000000, 0.0000597100000000, 0.0001421100000000 ] - [ 0.0044055000000000, 0.0035199500000000, 0.0008674800000000 ] - [ 0.0007868600000000, -0.0002292800000000, -0.0000651700000000 ] - [ 0.0006627600000000, -0.0000394800000000, 0.0004565000000000 ] - [ 0.0006057500000000, 0.0000429400000000, 0.0003383000000000 ] - [ -0.0006423000000000, 0.0000136600000000, 0.0002933300000000 ] - [ -0.0006288500000000, -0.0000077000000000, 0.0004609400000000 ] - [ -0.0005112500000000, -0.0001227200000000, 0.0000828000000000 ] - [ -0.0005279000000000, 0.0000972300000000, 0.0000324400000000 ] - [ -0.0006022500000000, 0.0000138200000000, -0.0001276100000000 ] - [ 0.0000882100000000, 0.0000848900000000, 0.0009871300000000 ] - [ -0.0006388500000000, -0.0001529800000000, -0.0000972200000000 ] - [ -0.0025902300000000, 0.0045794900000000, 0.0042859900000000 ] - [ 0.0000643000000000, -0.0001787800000000, -0.0003556400000000 ] - [ 0.0000624100000000, 0.0002546800000000, -0.0004865500000000 ] - [ 0.0020034500000000, -0.0011184100000000, 0.0022735300000000 ] - [ -0.0000586200000000, -0.0001358500000000, 0.0006318400000000 ] - [ -0.0002873200000000, -0.0002213800000000, -0.0001792700000000 ] - [ -0.0001111300000000, 0.0001325100000000, -0.0001131800000000 ] - [ 0.0004911100000000, 0.0002844100000000, -0.0005180000000000 ] - [ 0.0001707400000000, -0.0001437300000000, -0.0003530300000000 ] - [ -0.0001054900000000, 0.0000620900000000, 0.0000828700000000 ] - [ 0.0002442800000000, -0.0000387900000000, 0.0004291600000000 ] - [ -0.0000195000000000, 0.0000202800000000, -0.0004647000000000 ] - [ -0.0000533800000000, -0.0000182800000000, -0.0005402900000000 ] - [ 0.0000972900000000, -0.0001729600000000, 0.0003600300000000 ] - [ -0.0007144400000000, -0.0031801000000000, 0.0065058500000000 ] - [ -0.0000161300000000, 0.0001278900000000, -0.0000841800000000 ] - [ -0.0001563800000000, -0.0002869200000000, -0.0008726600000000 ] - [ 0.0003321300000000, -0.0005009800000000, 0.0011000200000000 ] - [ 0.0005974800000000, 0.0004789500000000, 0.0004799200000000 ] - [ 0.0000887000000000, 0.0001030400000000, -0.0004686100000000 ] - [ 0.0001033200000000, -0.0001058900000000, -0.0002477600000000 ] - [ -0.0002849300000000, 0.0000299100000000, 0.0073367300000000 ] - [ -0.0001638100000000, -0.0004207400000000, 0.0009778900000000 ] - [ 0.0000478900000000, -0.0000331700000000, -0.0007123100000000 ] - [ 0.0000530000000000, 0.0000190500000000, -0.0005706700000000 ] - [ -0.0000069400000000, 0.0000390800000000, -0.0000772000000000 ] - [ 0.0009626600000000, -0.0000843000000000, -0.0003004300000000 ] - [ -0.0001462200000000, 0.0002751600000000, -0.0002607500000000 ] - [ -0.0003785300000000, -0.0002457500000000, -0.0002007500000000 ] - [ -0.0000793500000000, -0.0000113400000000, -0.0001708200000000 ] - [ -0.0005699500000000, -0.0000378300000000, -0.0015469000000000 ] - [ 0.0000626800000000, 0.0001472200000000, 0.0004239300000000 ] - [ -0.0030421500000000, 0.0038083800000000, 0.0110927900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0082734200000000, 0.0080606900000000, 0.0258966900000000 ] - [ -0.0003960700000000, 0.0000736500000000, 0.0008094100000000 ] - [ -0.0002130700000000, 0.0001203100000000, -0.0004144100000000 ] - [ -0.0004293000000000, 0.0001246100000000, 0.0001191100000000 ] - [ -0.0004745300000000, -0.0001931700000000, -0.0000923300000000 ] - [ -0.0000891100000000, -0.0000771000000000, -0.0001026200000000 ] - [ -0.0001711700000000, 0.0001636100000000, -0.0007035500000000 ] - [ -0.0003113000000000, -0.0000572800000000, -0.0006352800000000 ] - [ 0.0003406900000000, -0.0000115900000000, -0.0007206500000000 ] - [ 0.0001231200000000, 0.0002081300000000, -0.0007214100000000 ] - [ 0.0004869000000000, 0.0002119900000000, 0.0000207800000000 ] - [ 0.0012732200000000, -0.0008646900000000, 0.0000073400000000 ] - [ 0.0004837600000000, 0.0001631000000000, 0.0003768100000000 ] - [ 0.0015833300000000, -0.0009470300000000, -0.0000861800000000 ] - [ 0.0003300300000000, 0.0000768000000000, 0.0003778300000000 ] - [ -0.0002173400000000, -0.0000188400000000, -0.0000831900000000 ] - [ 0.0003021800000000, -0.0000295400000000, -0.0006129500000000 ] - [ 0.0001595000000000, -0.0001737000000000, -0.0008129500000000 ] - [ 0.0003220800000000, -0.0000715200000000, -0.0002894000000000 ] - [ 0.0070763300000000, 0.0004734800000000, 0.0015616400000000 ] - [ 0.0005161400000000, -0.0000493900000000, 0.0004525700000000 ] - [ 0.0017623000000000, 0.0008470800000000, -0.0000500100000000 ] - [ 0.0002497600000000, 0.0002387200000000, -0.0000503600000000 ] - [ 0.0000346900000000, -0.0003045100000000, 0.0004472900000000 ] - [ 0.0000961100000000, -0.0001774700000000, 0.0026006900000000 ] - [ -0.0010362600000000, -0.0003333800000000, 0.0036997500000000 ] - [ -0.0003813500000000, -0.0000864900000000, 0.0001163200000000 ] - [ -0.0002052400000000, -0.0001608800000000, -0.0004927600000000 ] - [ -0.0002999300000000, 0.0000378400000000, -0.0000320200000000 ] - [ -0.0002798600000000, 0.0002256400000000, -0.0002094000000000 ] - [ -0.0002643300000000, -0.0001444700000000, -0.0007222500000000 ] - [ -0.0002414200000000, 0.0000403000000000, -0.0006085500000000 ] - [ 0.0005946300000000, -0.0002633500000000, 0.0009176000000000 ] - [ 0.0007002500000000, 0.0001504100000000, 0.0002234600000000 ] - [ 0.0006856300000000, 0.0000477700000000, -0.0005001300000000 ] - [ 0.0006842000000000, -0.0000597900000000, -0.0004836100000000 ] - [ -0.0031510500000000, -0.0035147200000000, -0.0005322900000000 ] - [ 0.0004455500000000, 0.0002290800000000, 0.0004072900000000 ] - [ 0.0005691100000000, 0.0000402000000000, -0.0001135200000000 ] - [ 0.0006264400000000, -0.0000435800000000, 0.0000060600000000 ] - [ -0.0005913600000000, -0.0000130300000000, 0.0000471700000000 ] - [ -0.0006054700000000, 0.0000078000000000, -0.0001171900000000 ] - [ -0.0007225000000000, 0.0001219100000000, 0.0002614600000000 ] - [ -0.0007076200000000, -0.0000963400000000, 0.0003151900000000 ] - [ -0.0006332200000000, -0.0000129400000000, -0.0002166900000000 ] - [ -0.0013282600000000, -0.0000865900000000, -0.0013314200000000 ] - [ -0.0005958100000000, 0.0001542800000000, -0.0002449200000000 ] - [ 0.0013676200000000, -0.0046438500000000, -0.0046723200000000 ] - [ -0.0000424100000000, 0.0001790600000000, 0.0007227200000000 ] - [ -0.0000397700000000, -0.0002526600000000, 0.0008581800000000 ] - [ -0.0020080700000000, 0.0011327500000000, -0.0019043500000000 ] - [ 0.0000803100000000, 0.0001382700000000, -0.0002635500000000 ] - [ 0.0003079500000000, 0.0002199000000000, -0.0001863100000000 ] - [ 0.0001322300000000, -0.0001300400000000, -0.0002529900000000 ] - [ -0.0004753600000000, -0.0002871800000000, 0.0001511000000000 ] - [ -0.0001482900000000, 0.0001418800000000, -0.0000162500000000 ] - [ 0.0000827000000000, -0.0000611400000000, -0.0004468900000000 ] - [ -0.0002660800000000, 0.0000402500000000, -0.0007924400000000 ] - [ -0.0000033600000000, -0.0000205500000000, 0.0000993500000000 ] - [ 0.0000291600000000, 0.0000192500000000, 0.0001733400000000 ] - [ -0.0001209300000000, 0.0001712400000000, 0.0000074100000000 ] - [ 0.0005999100000000, 0.0029957900000000, -0.0058679100000000 ] - [ -0.0000065000000000, -0.0001296400000000, 0.0004497700000000 ] - [ 0.0001323900000000, 0.0002899000000000, 0.0012457900000000 ] - [ -0.0002058800000000, 0.0005008300000000, -0.0009125200000000 ] - [ -0.0004726100000000, -0.0004769300000000, -0.0002930900000000 ] - [ 0.0000406600000000, -0.0001019600000000, 0.0006385500000000 ] - [ 0.0000269300000000, 0.0001072600000000, 0.0004260600000000 ] - [ 0.0003354000000000, -0.0000908600000000, -0.0075575900000000 ] - [ 0.0002926800000000, 0.0004204200000000, -0.0011509600000000 ] - [ 0.0000756800000000, 0.0000335000000000, 0.0005342300000000 ] - [ 0.0000676300000000, -0.0000198900000000, 0.0003919900000000 ] - [ -0.0001269000000000, -0.0000395900000000, -0.0000976100000000 ] - [ -0.0010932900000000, 0.0000853500000000, 0.0001218000000000 ] - [ 0.0000148900000000, -0.0002762700000000, 0.0000748400000000 ] - [ 0.0002531100000000, 0.0002464200000000, 0.0000126600000000 ] - [ -0.0000492200000000, 0.0000107300000000, 0.0003580700000000 ] - [ 0.0004344500000000, 0.0000413300000000, 0.0017365600000000 ] - [ -0.0001883100000000, -0.0001429000000000, -0.0002486000000000 ] - [ 0.0031463300000000, -0.0041266900000000, -0.0110234400000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0004430300000000, -0.0003252400000000, 0.0004360500000000 ] - [ -0.0001904800000000, 0.0001793500000000, 0.0003306700000000 ] - [ -0.0004390200000000, 0.0002359400000000, 0.0003406700000000 ] - [ -0.0002825900000000, 0.0000892800000000, 0.0003437000000000 ] - [ 0.0023973200000000, -0.0023613900000000, -0.0041665600000000 ] - [ -0.0003342100000000, 0.0001353900000000, -0.0005841900000000 ] - [ -0.0004764300000000, 0.0000626300000000, -0.0004611900000000 ] - [ -0.0004018800000000, -0.0000599100000000, -0.0004032900000000 ] - [ 0.0003656600000000, -0.0000044400000000, -0.0004246200000000 ] - [ 0.0003854000000000, 0.0000150100000000, -0.0004385900000000 ] - [ 0.0007216500000000, 0.0001811200000000, -0.0003272100000000 ] - [ 0.0007133500000000, 0.0000877500000000, -0.0003108200000000 ] - [ 0.0000217900000000, -0.0001010600000000, 0.0004376000000000 ] - [ -0.0008863500000000, -0.0007407900000000, 0.0023708700000000 ] - [ 0.0002316300000000, 0.0000281400000000, 0.0003993900000000 ] - [ -0.0001311200000000, -0.0007445000000000, -0.0002956900000000 ] - [ 0.0003854000000000, -0.0000150100000000, -0.0004385900000000 ] - [ 0.0003656600000000, 0.0000044400000000, -0.0004246200000000 ] - [ 0.0007133500000000, -0.0000877500000000, -0.0003108200000000 ] - [ 0.0007216500000000, -0.0001811200000000, -0.0003272100000000 ] - [ -0.0008863500000000, 0.0007407900000000, 0.0023708700000000 ] - [ 0.0000217900000000, 0.0001010600000000, 0.0004376000000000 ] - [ -0.0001311200000000, 0.0007445000000000, -0.0002956900000000 ] - [ 0.0002316300000000, -0.0000281400000000, 0.0003993900000000 ] - [ 0.0004430300000000, 0.0003252400000000, 0.0004360500000000 ] - [ -0.0001904800000000, -0.0001793500000000, 0.0003306700000000 ] - [ -0.0004390200000000, -0.0002359400000000, 0.0003406700000000 ] - [ -0.0002825900000000, -0.0000892800000000, 0.0003437000000000 ] - [ 0.0023973200000000, 0.0023613900000000, -0.0041665600000000 ] - [ -0.0003342100000000, -0.0001353900000000, -0.0005841900000000 ] - [ -0.0004764300000000, -0.0000626300000000, -0.0004611900000000 ] - [ -0.0004018800000000, 0.0000599100000000, -0.0004032900000000 ] - [ -0.0703012600000000, 0.0000000000000000, 0.1348887200000000 ] - [ 0.0004704900000000, 0.0000000000000000, -0.0001013500000000 ] - [ 0.0008262300000000, 0.0000000000000000, -0.0003756000000000 ] - [ 0.0005865700000000, 0.0000000000000000, -0.0001564400000000 ] - [ 0.0007696400000000, 0.0000000000000000, 0.0001757700000000 ] - [ 0.0007307000000000, 0.0000000000000000, 0.0001212500000000 ] - [ 0.0006535300000000, 0.0000000000000000, 0.0001581500000000 ] - [ 0.0006800600000000, 0.0000000000000000, 0.0002187500000000 ] - [ -0.0005245600000000, -0.0000006600000000, 0.0000664500000000 ] - [ -0.0005245600000000, 0.0000006600000000, 0.0000664500000000 ] - [ -0.0008568200000000, 0.0000832700000000, 0.0004047500000000 ] - [ -0.0008568200000000, -0.0000832700000000, 0.0004047500000000 ] - [ -0.0005405500000000, -0.0000338700000000, 0.0000048900000000 ] - [ -0.0005405500000000, 0.0000338700000000, 0.0000048900000000 ] - [ -0.0005435700000000, 0.0000772300000000, -0.0001707200000000 ] - [ -0.0005435700000000, -0.0000772300000000, -0.0001707200000000 ] - [ 0.0006005300000000, 0.0000000000000000, 0.0009962400000000 ] - [ 0.0000982800000000, 0.0000000000000000, 0.0001874700000000 ] - [ 0.0007847400000000, 0.0000000000000000, 0.0017754000000000 ] - [ 0.0000924500000000, 0.0000000000000000, 0.0001713800000000 ] - [ 0.0003790500000000, 0.0000000000000000, -0.0000432900000000 ] - [ -0.0001065900000000, 0.0000000000000000, -0.0000714200000000 ] - [ -0.0000257300000000, 0.0000000000000000, -0.0002552100000000 ] - [ -0.0000430400000000, 0.0000000000000000, -0.0003303800000000 ] - [ -0.0005050400000000, 0.0005917500000000, -0.0005981100000000 ] - [ -0.0005050400000000, -0.0005917500000000, -0.0005981100000000 ] - [ -0.0000348200000000, -0.0000060300000000, -0.0001072400000000 ] - [ -0.0000348200000000, 0.0000060300000000, -0.0001072400000000 ] - [ -0.0001350400000000, -0.0004054900000000, -0.0000692200000000 ] - [ -0.0001350400000000, 0.0004054900000000, -0.0000692200000000 ] - [ -0.0001105100000000, -0.0001354100000000, 0.0004145400000000 ] - [ -0.0001105100000000, 0.0001354100000000, 0.0004145400000000 ] - [ 0.0667046100000000, 0.0000000000000000, -0.1331095200000000 ] - [ 0.0003659400000000, 0.0000000000000000, 0.0001015600000000 ] - [ 0.0004203500000000, 0.0000000000000000, 0.0008776000000000 ] - [ 0.0001731700000000, 0.0000000000000000, 0.0000889100000000 ] - [ -0.0006550700000000, 0.0000000000000000, -0.0000820700000000 ] - [ -0.0002925200000000, 0.0000000000000000, -0.0000180200000000 ] - [ 0.0001070800000000, 0.0000000000000000, -0.0000294300000000 ] - [ -0.0000656400000000, 0.0000000000000000, -0.0000661500000000 ] - [ 0.0000094800000000, 0.0005471300000000, 0.0003138400000000 ] - [ 0.0000094800000000, -0.0005471300000000, 0.0003138400000000 ] - [ 0.0003357500000000, -0.0002758600000000, -0.0001355400000000 ] - [ 0.0003357500000000, 0.0002758600000000, -0.0001355400000000 ] - [ -0.0001703100000000, 0.0000591200000000, -0.0000142500000000 ] - [ -0.0001703100000000, -0.0000591200000000, -0.0000142500000000 ] - [ -0.0005385500000000, -0.0002326900000000, 0.0000826400000000 ] - [ -0.0005385500000000, 0.0002326900000000, 0.0000826400000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010713200000000, 0.0004123100000000, 0.0003920700000000 ] - [ -0.0004326700000000, -0.0000893700000000, 0.0004958400000000 ] - [ -0.0001928200000000, -0.0001439400000000, 0.0004865200000000 ] - [ -0.0003486900000000, 0.0000009600000000, 0.0004835700000000 ] - [ -0.0030107200000000, 0.0023220800000000, 0.0033925400000000 ] - [ -0.0002971600000000, -0.0002263600000000, -0.0002430400000000 ] - [ -0.0001528900000000, -0.0001511900000000, -0.0003676400000000 ] - [ -0.0002253400000000, -0.0000305100000000, -0.0004250800000000 ] - [ 0.0002584200000000, 0.0000968500000000, -0.0003999000000000 ] - [ 0.0002440700000000, 0.0000772400000000, -0.0003892800000000 ] - [ -0.0000902700000000, -0.0000890500000000, -0.0005044700000000 ] - [ -0.0000797200000000, 0.0000023700000000, -0.0005212900000000 ] - [ 0.0006113400000000, 0.0000083700000000, 0.0003932900000000 ] - [ 0.0014817800000000, 0.0006726600000000, -0.0015865300000000 ] - [ 0.0003959300000000, -0.0001195800000000, 0.0004289800000000 ] - [ 0.0007580600000000, 0.0006449000000000, 0.0011200500000000 ] - [ 0.0002440700000000, -0.0000772400000000, -0.0003892800000000 ] - [ 0.0002584200000000, -0.0000968500000000, -0.0003999000000000 ] - [ -0.0000797200000000, -0.0000023700000000, -0.0005212900000000 ] - [ -0.0000902700000000, 0.0000890500000000, -0.0005044700000000 ] - [ 0.0014817800000000, -0.0006726600000000, -0.0015865300000000 ] - [ 0.0006113400000000, -0.0000083700000000, 0.0003932900000000 ] - [ 0.0007580600000000, -0.0006449000000000, 0.0011200500000000 ] - [ 0.0003959300000000, 0.0001195800000000, 0.0004289800000000 ] - [ -0.0010713200000000, -0.0004123100000000, 0.0003920700000000 ] - [ -0.0004326700000000, 0.0000893700000000, 0.0004958400000000 ] - [ -0.0001928200000000, 0.0001439400000000, 0.0004865200000000 ] - [ -0.0003486900000000, -0.0000009600000000, 0.0004835700000000 ] - [ -0.0030107200000000, -0.0023220800000000, 0.0033925400000000 ] - [ -0.0002971600000000, 0.0002263600000000, -0.0002430400000000 ] - [ -0.0001528900000000, 0.0001511900000000, -0.0003676400000000 ] - [ -0.0002253400000000, 0.0000305100000000, -0.0004250800000000 ] - [ 0.0692345300000000, 0.0000000000000000, -0.1367744300000000 ] - [ 0.0007519900000000, 0.0000000000000000, -0.0002130000000000 ] - [ 0.0004027600000000, 0.0000000000000000, 0.0000445200000000 ] - [ 0.0006377800000000, 0.0000000000000000, -0.0001657700000000 ] - [ 0.0004518600000000, 0.0000000000000000, 0.0001404800000000 ] - [ 0.0004943500000000, 0.0000000000000000, 0.0002043900000000 ] - [ 0.0005739000000000, 0.0000000000000000, 0.0001708000000000 ] - [ 0.0005423700000000, 0.0000000000000000, 0.0000983000000000 ] - [ -0.0007024100000000, -0.0000020600000000, 0.0002594200000000 ] - [ -0.0007024100000000, 0.0000020600000000, 0.0002594200000000 ] - [ -0.0003667300000000, -0.0000830500000000, -0.0000884600000000 ] - [ -0.0003667300000000, 0.0000830500000000, -0.0000884600000000 ] - [ -0.0006834300000000, 0.0000339000000000, -0.0003204400000000 ] - [ -0.0006834300000000, -0.0000339000000000, -0.0003204400000000 ] - [ -0.0006825900000000, -0.0000770100000000, -0.0001533500000000 ] - [ -0.0006825900000000, 0.0000770100000000, -0.0001533500000000 ] - [ -0.0005688200000000, 0.0000000000000000, -0.0006351200000000 ] - [ -0.0000686100000000, 0.0000000000000000, 0.0001732300000000 ] - [ -0.0007584200000000, 0.0000000000000000, -0.0013523000000000 ] - [ -0.0000624400000000, 0.0000000000000000, 0.0001861800000000 ] - [ -0.0003476700000000, 0.0000000000000000, -0.0003268600000000 ] - [ 0.0001358600000000, 0.0000000000000000, -0.0002889500000000 ] - [ 0.0000555500000000, 0.0000000000000000, -0.0001033900000000 ] - [ 0.0000720400000000, 0.0000000000000000, -0.0000276500000000 ] - [ 0.0004758500000000, -0.0005990900000000, 0.0002386200000000 ] - [ 0.0004758500000000, 0.0005990900000000, 0.0002386200000000 ] - [ 0.0000042100000000, 0.0000064000000000, -0.0002512000000000 ] - [ 0.0000042100000000, -0.0000064000000000, -0.0002512000000000 ] - [ 0.0001090900000000, 0.0004058000000000, 0.0004279800000000 ] - [ 0.0001090900000000, -0.0004058000000000, 0.0004279800000000 ] - [ 0.0000793800000000, 0.0001343900000000, -0.0000526100000000 ] - [ 0.0000793800000000, -0.0001343900000000, -0.0000526100000000 ] - [ -0.0642407600000000, 0.0000000000000000, 0.1347746700000000 ] - [ -0.0002304600000000, 0.0000000000000000, 0.0000530100000000 ] - [ -0.0002853300000000, 0.0000000000000000, -0.0007043300000000 ] - [ -0.0000384900000000, 0.0000000000000000, 0.0000719200000000 ] - [ 0.0007976100000000, 0.0000000000000000, -0.0000707900000000 ] - [ 0.0004278200000000, 0.0000000000000000, -0.0001515800000000 ] - [ 0.0000241200000000, 0.0000000000000000, -0.0001453100000000 ] - [ 0.0001982500000000, 0.0000000000000000, -0.0000857400000000 ] - [ -0.0001480500000000, -0.0005317400000000, -0.0004812000000000 ] - [ -0.0001480500000000, 0.0005317400000000, -0.0004812000000000 ] - [ -0.0004708300000000, 0.0002726600000000, -0.0000242800000000 ] - [ -0.0004708300000000, -0.0002726600000000, -0.0000242800000000 ] - [ 0.0000297700000000, -0.0000615900000000, 0.0001704300000000 ] - [ 0.0000297700000000, 0.0000615900000000, 0.0001704300000000 ] - [ 0.0004078300000000, 0.0002342400000000, 0.0000833300000000 ] - [ 0.0004078300000000, -0.0002342400000000, 0.0000833300000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004030800000000, -0.0000908900000000, 0.0006786500000000 ] - [ -0.0003177300000000, 0.0001897800000000, 0.0002644000000000 ] - [ -0.0003096900000000, 0.0000213000000000, 0.0003681800000000 ] - [ -0.0003392900000000, 0.0000701600000000, 0.0004764100000000 ] - [ -0.0032450700000000, 0.0008229600000000, 0.0031085200000000 ] - [ -0.0003192900000000, 0.0001668500000000, -0.0006480800000000 ] - [ -0.0003236800000000, -0.0000855400000000, -0.0004536400000000 ] - [ -0.0003073000000000, -0.0000048000000000, -0.0003711000000000 ] - [ 0.0003497300000000, 0.0000087600000000, -0.0004097800000000 ] - [ 0.0002881000000000, 0.0000817000000000, -0.0004300800000000 ] - [ 0.0001479700000000, -0.0001682500000000, -0.0005135500000000 ] - [ 0.0005532800000000, 0.0002649900000000, -0.0002960200000000 ] - [ 0.0002046600000000, 0.0001702200000000, 0.0005731700000000 ] - [ 0.0005178000000000, 0.0008552200000000, -0.0041801400000000 ] - [ 0.0003692600000000, -0.0000219800000000, 0.0004036500000000 ] - [ 0.0001435800000000, -0.0000884900000000, 0.0003316000000000 ] - [ 0.0003515600000000, -0.0000121600000000, -0.0004019700000000 ] - [ 0.0002852800000000, -0.0000827900000000, -0.0004219300000000 ] - [ 0.0000850100000000, 0.0001744500000000, -0.0005375800000000 ] - [ 0.0004888200000000, -0.0002557200000000, -0.0003195300000000 ] - [ 0.0001486700000000, 0.0009162800000000, 0.0050463200000000 ] - [ 0.0004452300000000, 0.0002524400000000, 0.0002629100000000 ] - [ 0.0004954200000000, 0.0000001800000000, 0.0005041100000000 ] - [ 0.0002644200000000, 0.0000717200000000, 0.0004266200000000 ] - [ -0.0002454900000000, -0.0001877100000000, 0.0001532600000000 ] - [ -0.0003151800000000, 0.0000982900000000, 0.0005632200000000 ] - [ -0.0003245300000000, -0.0000685400000000, 0.0004606400000000 ] - [ -0.0002962000000000, -0.0000192000000000, 0.0003553100000000 ] - [ 0.0025674300000000, 0.0009432400000000, -0.0039315000000000 ] - [ -0.0003298200000000, 0.0002639900000000, -0.0001899300000000 ] - [ -0.0003101800000000, 0.0000028800000000, -0.0003741600000000 ] - [ -0.0003273800000000, 0.0000835900000000, -0.0004584500000000 ] - [ -0.0001015200000000, -0.0200494800000000, 0.0017197200000000 ] - [ 0.0006149000000000, 0.0001393100000000, -0.0001674700000000 ] - [ 0.0006164900000000, 0.0000070400000000, -0.0001723700000000 ] - [ 0.0006156400000000, -0.0000066900000000, -0.0001699800000000 ] - [ 0.0006160100000000, -0.0000954700000000, 0.0001708400000000 ] - [ 0.0006160300000000, 0.0001196400000000, 0.0001713500000000 ] - [ 0.0006156500000000, 0.0000082400000000, 0.0001708700000000 ] - [ 0.0006154300000000, -0.0000144300000000, 0.0001706600000000 ] - [ -0.0006166600000000, -0.0002789700000000, 0.0001645400000000 ] - [ -0.0006179800000000, -0.0002706000000000, 0.0001814900000000 ] - [ -0.0005319600000000, 0.0000127700000000, -0.0000258600000000 ] - [ -0.0006979900000000, 0.0000136700000000, 0.0003605800000000 ] - [ -0.0005381000000000, -0.0000227600000000, 0.0000197400000000 ] - [ -0.0006931700000000, -0.0000221800000000, -0.0003556400000000 ] - [ -0.0006503500000000, -0.0000229800000000, -0.0002094100000000 ] - [ -0.0005825200000000, -0.0000222800000000, -0.0001317300000000 ] - [ 0.0000171000000000, 0.0000828400000000, 0.0001820000000000 ] - [ 0.0000143000000000, -0.0000613100000000, 0.0001797900000000 ] - [ 0.0000054200000000, 0.0013829100000000, 0.0001957100000000 ] - [ 0.0000143600000000, -0.0001225000000000, 0.0001819600000000 ] - [ 0.0000122700000000, 0.0001261500000000, -0.0001808800000000 ] - [ 0.0000153400000000, -0.0001165400000000, -0.0001807700000000 ] - [ 0.0000146800000000, 0.0000845200000000, -0.0001803600000000 ] - [ 0.0000149400000000, -0.0001119400000000, -0.0001803800000000 ] - [ 0.0005156500000000, -0.0003363400000000, 0.0001019900000000 ] - [ -0.0005412700000000, -0.0003372300000000, -0.0004606900000000 ] - [ -0.0000065100000000, 0.0000084200000000, -0.0001934500000000 ] - [ -0.0000239000000000, 0.0000070700000000, -0.0001690300000000 ] - [ -0.0004202500000000, -0.0002940300000000, 0.0000272000000000 ] - [ 0.0003854100000000, -0.0002954200000000, 0.0003332200000000 ] - [ 0.0000189600000000, 0.0000539000000000, 0.0001146500000000 ] - [ -0.0000492900000000, 0.0000517200000000, 0.0002461200000000 ] - [ 0.0007977200000000, 0.0139146200000000, -0.0018344200000000 ] - [ 0.0000635300000000, -0.0002828000000000, 0.0000922800000000 ] - [ 0.0000607300000000, 0.0000030700000000, 0.0000921900000000 ] - [ 0.0000632400000000, -0.0000364200000000, 0.0000928400000000 ] - [ 0.0000662200000000, 0.0002547400000000, -0.0000941400000000 ] - [ 0.0000640600000000, -0.0003225800000000, -0.0000942400000000 ] - [ 0.0000633000000000, 0.0000354700000000, -0.0000940500000000 ] - [ 0.0000608300000000, -0.0000247400000000, -0.0000941900000000 ] - [ 0.0002332500000000, 0.0011576100000000, -0.0008973400000000 ] - [ -0.0003511000000000, 0.0011711700000000, 0.0006854100000000 ] - [ -0.0001841200000000, 0.0000095100000000, 0.0000873900000000 ] - [ 0.0000536200000000, 0.0000093000000000, -0.0002705000000000 ] - [ -0.0001361300000000, 0.0000110700000000, -0.0001008000000000 ] - [ 0.0000064400000000, 0.0000103200000000, 0.0002871900000000 ] - [ 0.0001328300000000, 0.0000518300000000, 0.0002691900000000 ] - [ -0.0002538200000000, 0.0000478300000000, -0.0000806900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0012646200000000, 0.0008559800000000, -0.0006660000000000 ] - [ -0.0003505200000000, -0.0000465500000000, 0.0000192200000000 ] - [ -0.0002816500000000, -0.0000984600000000, 0.0007444700000000 ] - [ -0.0003491100000000, -0.0000184200000000, 0.0007244100000000 ] - [ -0.0023020500000000, 0.0013047700000000, 0.0002752900000000 ] - [ -0.0004729400000000, -0.0002478500000000, -0.0006494400000000 ] - [ -0.0001176800000000, -0.0002182200000000, -0.0001310800000000 ] - [ -0.0002140300000000, -0.0000124300000000, -0.0002481800000000 ] - [ 0.0002774500000000, 0.0001453000000000, -0.0001282500000000 ] - [ 0.0002834800000000, 0.0000095900000000, -0.0002946900000000 ] - [ 0.0000405000000000, -0.0000581600000000, -0.0005505400000000 ] - [ 0.0001911100000000, 0.0001264900000000, -0.0005011100000000 ] - [ 0.0004517300000000, 0.0002542800000000, 0.0004882200000000 ] - [ 0.0007035100000000, -0.0025148300000000, 0.0048945100000000 ] - [ 0.0003768500000000, -0.0002513700000000, 0.0004558300000000 ] - [ 0.0009040200000000, 0.0007707100000000, 0.0015562900000000 ] - [ 0.0002834800000000, -0.0000095900000000, -0.0002946900000000 ] - [ 0.0002774500000000, -0.0001453000000000, -0.0001282500000000 ] - [ 0.0001911100000000, -0.0001264900000000, -0.0005011100000000 ] - [ 0.0000405000000000, 0.0000581600000000, -0.0005505400000000 ] - [ 0.0007035100000000, 0.0025148300000000, 0.0048945100000000 ] - [ 0.0004517300000000, -0.0002542800000000, 0.0004882200000000 ] - [ 0.0009040200000000, -0.0007707100000000, 0.0015562900000000 ] - [ 0.0003768500000000, 0.0002513700000000, 0.0004558300000000 ] - [ -0.0012646200000000, -0.0008559800000000, -0.0006660000000000 ] - [ -0.0003505200000000, 0.0000465500000000, 0.0000192200000000 ] - [ -0.0002816500000000, 0.0000984600000000, 0.0007444700000000 ] - [ -0.0003491100000000, 0.0000184200000000, 0.0007244100000000 ] - [ -0.0023020500000000, -0.0013047700000000, 0.0002752900000000 ] - [ -0.0004729400000000, 0.0002478500000000, -0.0006494400000000 ] - [ -0.0001176800000000, 0.0002182200000000, -0.0001310800000000 ] - [ -0.0002140300000000, 0.0000124300000000, -0.0002481800000000 ] - [ 0.1429923200000000, 0.0000000000000000, -0.3910844200000000 ] - [ 0.0006542900000000, 0.0000000000000000, -0.0003548500000000 ] - [ 0.0004108900000000, 0.0000000000000000, 0.0002129800000000 ] - [ 0.0006154400000000, 0.0000000000000000, -0.0000336100000000 ] - [ 0.0005908400000000, 0.0000000000000000, -0.0002383100000000 ] - [ 0.0006547200000000, 0.0000000000000000, 0.0000700500000000 ] - [ 0.0006171600000000, 0.0000000000000000, 0.0003083600000000 ] - [ 0.0005490700000000, 0.0000000000000000, 0.0002018200000000 ] - [ -0.0007102600000000, -0.0000099800000000, 0.0004722100000000 ] - [ -0.0007102600000000, 0.0000099800000000, 0.0004722100000000 ] - [ -0.0003590200000000, -0.0001912000000000, 0.0000097900000000 ] - [ -0.0003590200000000, 0.0001912000000000, 0.0000097900000000 ] - [ -0.0006011600000000, 0.0000379100000000, -0.0000718200000000 ] - [ -0.0006011600000000, -0.0000379100000000, -0.0000718200000000 ] - [ -0.0007655900000000, -0.0001843300000000, -0.0000731700000000 ] - [ -0.0007655900000000, 0.0001843300000000, -0.0000731700000000 ] - [ 0.0000685300000000, 0.0000000000000000, -0.0003001400000000 ] - [ -0.0000778700000000, 0.0000000000000000, -0.0000565100000000 ] - [ 0.0018300300000000, 0.0000000000000000, -0.0014563700000000 ] - [ 0.0000284700000000, 0.0000000000000000, 0.0003861900000000 ] - [ 0.0007123400000000, 0.0000000000000000, -0.0004348600000000 ] - [ 0.0000309500000000, 0.0000000000000000, -0.0001713000000000 ] - [ 0.0000324200000000, 0.0000000000000000, -0.0002919600000000 ] - [ 0.0000563300000000, 0.0000000000000000, -0.0001845800000000 ] - [ 0.0001120600000000, -0.0000978500000000, 0.0003309100000000 ] - [ 0.0001120600000000, 0.0000978500000000, 0.0003309100000000 ] - [ -0.0000045300000000, -0.0000082500000000, -0.0004742400000000 ] - [ -0.0000045300000000, 0.0000082500000000, -0.0004742400000000 ] - [ -0.0004930000000000, -0.0003650400000000, 0.0006152400000000 ] - [ -0.0004930000000000, 0.0003650400000000, 0.0006152400000000 ] - [ 0.0001375400000000, 0.0002821200000000, -0.0002811300000000 ] - [ 0.0001375400000000, -0.0002821200000000, -0.0002811300000000 ] - [ -0.1413227400000000, 0.0000000000000000, 0.3831112200000000 ] - [ 0.0000378900000000, 0.0000000000000000, 0.0003428600000000 ] - [ -0.0003400100000000, 0.0000000000000000, -0.0010242200000000 ] - [ -0.0000117600000000, 0.0000000000000000, -0.0001104400000000 ] - [ 0.0008978900000000, 0.0000000000000000, 0.0007528100000000 ] - [ 0.0000417600000000, 0.0000000000000000, 0.0002144500000000 ] - [ 0.0001022000000000, 0.0000000000000000, -0.0005223100000000 ] - [ 0.0001864500000000, 0.0000000000000000, -0.0003060700000000 ] - [ 0.0002650000000000, -0.0012576500000000, -0.0008017700000000 ] - [ 0.0002650000000000, 0.0012576500000000, -0.0008017700000000 ] - [ -0.0005268200000000, 0.0004724100000000, -0.0003054200000000 ] - [ -0.0005268200000000, -0.0004724100000000, -0.0003054200000000 ] - [ -0.0000048000000000, -0.0001116000000000, -0.0002440000000000 ] - [ -0.0000048000000000, 0.0001116000000000, -0.0002440000000000 ] - [ 0.0003957300000000, 0.0004919900000000, 0.0003190500000000 ] - [ 0.0003957300000000, -0.0004919900000000, 0.0003190500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0006622700000000, -0.0007890300000000, 0.0015226700000000 ] - [ -0.0002720800000000, 0.0001421400000000, 0.0008134700000000 ] - [ -0.0003535400000000, 0.0001956000000000, 0.0000769100000000 ] - [ -0.0002814000000000, 0.0001110600000000, 0.0000971900000000 ] - [ 0.0017496600000000, -0.0014859500000000, -0.0011284900000000 ] - [ -0.0001550100000000, 0.0001619300000000, -0.0001771300000000 ] - [ -0.0005185600000000, 0.0001351600000000, -0.0007035100000000 ] - [ -0.0004169200000000, -0.0000776300000000, -0.0005824300000000 ] - [ 0.0003509200000000, -0.0000577400000000, -0.0007065000000000 ] - [ 0.0003512700000000, 0.0000826400000000, -0.0005376000000000 ] - [ 0.0006014600000000, 0.0001525500000000, -0.0002752000000000 ] - [ 0.0004482900000000, -0.0000367800000000, -0.0003256200000000 ] - [ 0.0001747200000000, -0.0003508900000000, 0.0003415500000000 ] - [ -0.0001202300000000, 0.0024340600000000, -0.0040588500000000 ] - [ 0.0002470200000000, 0.0001635100000000, 0.0003716800000000 ] - [ -0.0002939400000000, -0.0008904300000000, -0.0007593000000000 ] - [ 0.0003512700000000, -0.0000826400000000, -0.0005376000000000 ] - [ 0.0003509200000000, 0.0000577400000000, -0.0007065000000000 ] - [ 0.0004482900000000, 0.0000367800000000, -0.0003256200000000 ] - [ 0.0006014600000000, -0.0001525500000000, -0.0002752000000000 ] - [ -0.0001202300000000, -0.0024340600000000, -0.0040588500000000 ] - [ 0.0001747200000000, 0.0003508900000000, 0.0003415500000000 ] - [ -0.0002939400000000, 0.0008904300000000, -0.0007593000000000 ] - [ 0.0002470200000000, -0.0001635100000000, 0.0003716800000000 ] - [ 0.0006622700000000, 0.0007890300000000, 0.0015226700000000 ] - [ -0.0002720800000000, -0.0001421400000000, 0.0008134700000000 ] - [ -0.0003535400000000, -0.0001956000000000, 0.0000769100000000 ] - [ -0.0002814000000000, -0.0001110600000000, 0.0000971900000000 ] - [ 0.0017496600000000, 0.0014859500000000, -0.0011284900000000 ] - [ -0.0001550100000000, -0.0001619300000000, -0.0001771300000000 ] - [ -0.0005185600000000, -0.0001351600000000, -0.0007035100000000 ] - [ -0.0004169200000000, 0.0000776300000000, -0.0005824300000000 ] - [ -0.1290625100000000, 0.0000000000000000, 0.3651707100000000 ] - [ 0.0005672500000000, 0.0000000000000000, 0.0000394100000000 ] - [ 0.0008205600000000, 0.0000000000000000, -0.0005458600000000 ] - [ 0.0006092800000000, 0.0000000000000000, -0.0002921800000000 ] - [ 0.0006365200000000, 0.0000000000000000, 0.0005695700000000 ] - [ 0.0005714000000000, 0.0000000000000000, 0.0002533000000000 ] - [ 0.0006097800000000, 0.0000000000000000, 0.0000148900000000 ] - [ 0.0006771200000000, 0.0000000000000000, 0.0001178000000000 ] - [ -0.0005138400000000, 0.0000067700000000, -0.0001538900000000 ] - [ -0.0005138400000000, -0.0000067700000000, -0.0001538900000000 ] - [ -0.0008747900000000, 0.0001961800000000, 0.0003179900000000 ] - [ -0.0008747900000000, -0.0001961800000000, 0.0003179900000000 ] - [ -0.0006231600000000, -0.0000395600000000, -0.0002478200000000 ] - [ -0.0006231600000000, 0.0000395600000000, -0.0002478200000000 ] - [ -0.0004558800000000, 0.0001898200000000, -0.0002517500000000 ] - [ -0.0004558800000000, -0.0001898200000000, -0.0002517500000000 ] - [ -0.0000310700000000, 0.0000000000000000, 0.0006827600000000 ] - [ 0.0001078500000000, 0.0000000000000000, 0.0004233300000000 ] - [ -0.0019484200000000, 0.0000000000000000, 0.0020189000000000 ] - [ 0.0000001400000000, 0.0000000000000000, -0.0000289500000000 ] - [ -0.0007056500000000, 0.0000000000000000, 0.0000779800000000 ] - [ -0.0000062600000000, 0.0000000000000000, -0.0001895300000000 ] - [ -0.0000075300000000, 0.0000000000000000, -0.0000685800000000 ] - [ -0.0000318100000000, 0.0000000000000000, -0.0001786300000000 ] - [ -0.0001478400000000, 0.0001060100000000, -0.0007097400000000 ] - [ -0.0001478400000000, -0.0001060100000000, -0.0007097400000000 ] - [ -0.0000227500000000, 0.0000091300000000, 0.0001190900000000 ] - [ -0.0000227500000000, -0.0000091300000000, 0.0001190900000000 ] - [ 0.0004695600000000, 0.0003625600000000, -0.0002627700000000 ] - [ 0.0004695600000000, -0.0003625600000000, -0.0002627700000000 ] - [ -0.0001694200000000, -0.0002910200000000, 0.0006577500000000 ] - [ -0.0001694200000000, 0.0002910200000000, 0.0006577500000000 ] - [ 0.1288504000000000, 0.0000000000000000, -0.3575176200000000 ] - [ 0.0000992700000000, 0.0000000000000000, -0.0001801000000000 ] - [ 0.0004914300000000, 0.0000000000000000, 0.0012062400000000 ] - [ 0.0001514900000000, 0.0000000000000000, 0.0002727400000000 ] - [ -0.0007869900000000, 0.0000000000000000, -0.0009348200000000 ] - [ 0.0000891600000000, 0.0000000000000000, -0.0003797300000000 ] - [ 0.0000285300000000, 0.0000000000000000, 0.0003641100000000 ] - [ -0.0000599500000000, 0.0000000000000000, 0.0001497200000000 ] - [ -0.0003989500000000, 0.0012964300000000, 0.0006504500000000 ] - [ -0.0003989500000000, -0.0012964300000000, 0.0006504500000000 ] - [ 0.0004100300000000, -0.0004868000000000, 0.0001356300000000 ] - [ 0.0004100300000000, 0.0004868000000000, 0.0001356300000000 ] - [ -0.0001358400000000, 0.0001144200000000, 0.0004156000000000 ] - [ -0.0001358400000000, -0.0001144200000000, 0.0004156000000000 ] - [ -0.0005460100000000, -0.0005057900000000, -0.0001621300000000 ] - [ -0.0005460100000000, 0.0005057900000000, -0.0001621300000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002713500000000, -0.0000700400000000, 0.0004626100000000 ] - [ -0.0003823000000000, -0.0000021900000000, 0.0004594300000000 ] - [ 0.0065673000000000, -0.0024133600000000, 0.0024754500000000 ] - [ -0.0002439600000000, -0.0003938600000000, 0.0003430600000000 ] - [ -0.0009607400000000, 0.0001087500000000, -0.0008915500000000 ] - [ -0.0004578600000000, -0.0002423800000000, -0.0005705700000000 ] - [ -0.0007445100000000, 0.0002280600000000, -0.0001143300000000 ] - [ -0.0002635100000000, -0.0001569700000000, -0.0002893700000000 ] - [ -0.0008339600000000, -0.0004344100000000, -0.0001547100000000 ] - [ -0.0001637900000000, 0.0001878800000000, -0.0005033800000000 ] - [ 0.0002502700000000, 0.0000233900000000, -0.0004536300000000 ] - [ 0.0001974900000000, 0.0000556500000000, -0.0004204500000000 ] - [ 0.0006578500000000, 0.0002275600000000, 0.0003023700000000 ] - [ 0.0017462600000000, 0.0001961400000000, 0.0010710900000000 ] - [ 0.0005879400000000, -0.0000399600000000, 0.0004152900000000 ] - [ 0.0007937100000000, -0.0004483000000000, 0.0005557600000000 ] - [ -0.0001637900000000, -0.0001878800000000, -0.0005033800000000 ] - [ -0.0008339600000000, 0.0004344100000000, -0.0001547100000000 ] - [ 0.0001974900000000, -0.0000556500000000, -0.0004204500000000 ] - [ 0.0002502700000000, -0.0000233900000000, -0.0004536300000000 ] - [ 0.0017462600000000, -0.0001961400000000, 0.0010710900000000 ] - [ 0.0006578500000000, -0.0002275600000000, 0.0003023700000000 ] - [ 0.0007937100000000, 0.0004483000000000, 0.0005557600000000 ] - [ 0.0005879400000000, 0.0000399600000000, 0.0004152900000000 ] - [ -0.0002713500000000, 0.0000700400000000, 0.0004626100000000 ] - [ -0.0003823000000000, 0.0000021900000000, 0.0004594300000000 ] - [ 0.0065673000000000, 0.0024133600000000, 0.0024754500000000 ] - [ -0.0002439600000000, 0.0003938600000000, 0.0003430600000000 ] - [ -0.0009607400000000, -0.0001087500000000, -0.0008915500000000 ] - [ -0.0004578600000000, 0.0002423800000000, -0.0005705700000000 ] - [ -0.0007445100000000, -0.0002280600000000, -0.0001143300000000 ] - [ -0.0002635100000000, 0.0001569700000000, -0.0002893700000000 ] - [ 0.0011953700000000, 0.0000000000000000, -0.0001164600000000 ] - [ 0.0006975200000000, 0.0000000000000000, -0.0002653000000000 ] - [ 0.0013715400000000, 0.0000000000000000, 0.0017507000000000 ] - [ 0.0006865500000000, 0.0000000000000000, -0.0001457900000000 ] - [ 0.0005701000000000, 0.0000000000000000, 0.0001431800000000 ] - [ 0.0005523700000000, 0.0000000000000000, 0.0001151400000000 ] - [ 0.0009777200000000, 0.0000000000000000, -0.0005474300000000 ] - [ 0.0004887700000000, 0.0000000000000000, 0.0001430500000000 ] - [ -0.0011008500000000, 0.0005266900000000, 0.0002898500000000 ] - [ -0.0011008500000000, -0.0005266900000000, 0.0002898500000000 ] - [ -0.0006341600000000, 0.0000084300000000, 0.0001791600000000 ] - [ -0.0006341600000000, -0.0000084300000000, 0.0001791600000000 ] - [ -0.0007341900000000, -0.0004037300000000, 0.0003170600000000 ] - [ -0.0007341900000000, 0.0004037300000000, 0.0003170600000000 ] - [ -0.0007070500000000, 0.0000343600000000, -0.0003170800000000 ] - [ -0.0007070500000000, -0.0000343600000000, -0.0003170800000000 ] - [ -0.0246250600000000, 0.0000000000000000, -0.0079996100000000 ] - [ -0.0002246400000000, 0.0000000000000000, 0.0000657000000000 ] - [ -0.0002328000000000, 0.0000000000000000, 0.0002481800000000 ] - [ -0.0000935900000000, 0.0000000000000000, 0.0002292500000000 ] - [ 0.0005978900000000, 0.0000000000000000, -0.0004447800000000 ] - [ 0.0001883400000000, 0.0000000000000000, -0.0001884300000000 ] - [ 0.0003638500000000, 0.0000000000000000, 0.0000032500000000 ] - [ 0.0001244700000000, 0.0000000000000000, -0.0002451900000000 ] - [ 0.0001041100000000, -0.0000232600000000, -0.0000784500000000 ] - [ 0.0001041100000000, 0.0000232600000000, -0.0000784500000000 ] - [ 0.0007018600000000, -0.0003250900000000, -0.0002819900000000 ] - [ 0.0007018600000000, 0.0003250900000000, -0.0002819900000000 ] - [ -0.0001442200000000, 0.0002781600000000, -0.0002472000000000 ] - [ -0.0001442200000000, -0.0002781600000000, -0.0002472000000000 ] - [ -0.0001428800000000, 0.0003617600000000, 0.0007370600000000 ] - [ -0.0001428800000000, -0.0003617600000000, 0.0007370600000000 ] - [ 0.0002015100000000, 0.0000000000000000, 0.0029390900000000 ] - [ -0.0001125400000000, 0.0000000000000000, 0.0002774200000000 ] - [ 0.0012524600000000, 0.0000000000000000, -0.0055749400000000 ] - [ -0.0001536800000000, 0.0000000000000000, -0.0000016000000000 ] - [ 0.0000915200000000, 0.0000000000000000, -0.0000814500000000 ] - [ 0.0002261200000000, 0.0000000000000000, -0.0000777200000000 ] - [ 0.0047035900000000, 0.0000000000000000, 0.0020284500000000 ] - [ 0.0003774200000000, 0.0000000000000000, -0.0000090100000000 ] - [ 0.0005696100000000, -0.0013447600000000, 0.0007720700000000 ] - [ 0.0005696100000000, 0.0013447600000000, 0.0007720700000000 ] - [ -0.0001868500000000, -0.0002888700000000, -0.0002382600000000 ] - [ -0.0001868500000000, 0.0002888700000000, -0.0002382600000000 ] - [ 0.0010874300000000, 0.0014574700000000, -0.0001431600000000 ] - [ 0.0010874300000000, -0.0014574700000000, -0.0001431600000000 ] - [ 0.0000959400000000, -0.0000378700000000, 0.0002010400000000 ] - [ 0.0000959400000000, 0.0000378700000000, 0.0002010400000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003556500000000, 0.0001615200000000, 0.0003623600000000 ] - [ -0.0002400900000000, 0.0000945000000000, 0.0003647100000000 ] - [ -0.0069699900000000, 0.0023317400000000, -0.0015289200000000 ] - [ -0.0003899100000000, 0.0004848600000000, 0.0004886400000000 ] - [ 0.0003311300000000, -0.0002009300000000, 0.0000664900000000 ] - [ -0.0001764200000000, 0.0001524900000000, -0.0002604000000000 ] - [ 0.0001143500000000, -0.0003195700000000, -0.0007145400000000 ] - [ -0.0003662900000000, 0.0000657900000000, -0.0005393100000000 ] - [ 0.0014622300000000, 0.0005243100000000, -0.0006732400000000 ] - [ 0.0007904300000000, -0.0000958700000000, -0.0003219500000000 ] - [ 0.0003835200000000, 0.0000684100000000, -0.0003774200000000 ] - [ 0.0004356000000000, 0.0000348400000000, -0.0004115100000000 ] - [ -0.0000245600000000, -0.0003176000000000, 0.0005293800000000 ] - [ -0.0011102100000000, -0.0002923700000000, -0.0002350700000000 ] - [ 0.0000402900000000, -0.0000515100000000, 0.0004133500000000 ] - [ -0.0001651000000000, 0.0003574600000000, 0.0002734100000000 ] - [ 0.0007904300000000, 0.0000958700000000, -0.0003219500000000 ] - [ 0.0014622300000000, -0.0005243100000000, -0.0006732400000000 ] - [ 0.0004356000000000, -0.0000348400000000, -0.0004115100000000 ] - [ 0.0003835200000000, -0.0000684100000000, -0.0003774200000000 ] - [ -0.0011102100000000, 0.0002923700000000, -0.0002350700000000 ] - [ -0.0000245600000000, 0.0003176000000000, 0.0005293800000000 ] - [ -0.0001651000000000, -0.0003574600000000, 0.0002734100000000 ] - [ 0.0000402900000000, 0.0000515100000000, 0.0004133500000000 ] - [ -0.0003556500000000, -0.0001615200000000, 0.0003623600000000 ] - [ -0.0002400900000000, -0.0000945000000000, 0.0003647100000000 ] - [ -0.0069699900000000, -0.0023317400000000, -0.0015289200000000 ] - [ -0.0003899100000000, -0.0004848600000000, 0.0004886400000000 ] - [ 0.0003311300000000, 0.0002009300000000, 0.0000664900000000 ] - [ -0.0001764200000000, -0.0001524900000000, -0.0002604000000000 ] - [ 0.0001143500000000, 0.0003195700000000, -0.0007145400000000 ] - [ -0.0003662900000000, -0.0000657900000000, -0.0005393100000000 ] - [ 0.0000276500000000, 0.0000000000000000, -0.0002065800000000 ] - [ 0.0005253100000000, 0.0000000000000000, -0.0000527500000000 ] - [ -0.0001620800000000, 0.0000000000000000, -0.0020377400000000 ] - [ 0.0005379700000000, 0.0000000000000000, -0.0001771300000000 ] - [ 0.0006548800000000, 0.0000000000000000, 0.0001775800000000 ] - [ 0.0006723100000000, 0.0000000000000000, 0.0002050400000000 ] - [ 0.0002553100000000, 0.0000000000000000, 0.0008697500000000 ] - [ 0.0007355100000000, 0.0000000000000000, 0.0001778700000000 ] - [ -0.0001253900000000, -0.0005301700000000, 0.0000350100000000 ] - [ -0.0001253900000000, 0.0005301700000000, 0.0000350100000000 ] - [ -0.0005913500000000, -0.0000086000000000, 0.0001415700000000 ] - [ -0.0005913500000000, 0.0000086000000000, 0.0001415700000000 ] - [ -0.0004892700000000, 0.0004025200000000, -0.0006334100000000 ] - [ -0.0004892700000000, -0.0004025200000000, -0.0006334100000000 ] - [ -0.0005185300000000, -0.0000340300000000, -0.0000052900000000 ] - [ -0.0005185300000000, 0.0000340300000000, -0.0000052900000000 ] - [ 0.0241595400000000, 0.0000000000000000, 0.0080399800000000 ] - [ 0.0002504600000000, 0.0000000000000000, 0.0002957600000000 ] - [ 0.0002592800000000, 0.0000000000000000, 0.0001159000000000 ] - [ 0.0001204800000000, 0.0000000000000000, 0.0001318000000000 ] - [ -0.0005731700000000, 0.0000000000000000, 0.0000819500000000 ] - [ -0.0001635100000000, 0.0000000000000000, -0.0001737000000000 ] - [ -0.0003381200000000, 0.0000000000000000, -0.0003640500000000 ] - [ -0.0000993200000000, 0.0000000000000000, -0.0001153700000000 ] - [ -0.0001313100000000, 0.0000233500000000, -0.0002836800000000 ] - [ -0.0001313100000000, -0.0000233500000000, -0.0002836800000000 ] - [ -0.0007366200000000, 0.0003326500000000, -0.0000782700000000 ] - [ -0.0007366200000000, -0.0003326500000000, -0.0000782700000000 ] - [ 0.0001147700000000, -0.0002798700000000, 0.0006115700000000 ] - [ 0.0001147700000000, 0.0002798700000000, 0.0006115700000000 ] - [ 0.0001162300000000, -0.0003617300000000, -0.0003756200000000 ] - [ 0.0001162300000000, 0.0003617300000000, -0.0003756200000000 ] - [ -0.0000495800000000, 0.0000000000000000, -0.0027863900000000 ] - [ 0.0002488300000000, 0.0000000000000000, -0.0001185300000000 ] - [ -0.0011087800000000, 0.0000000000000000, 0.0057557900000000 ] - [ 0.0002884000000000, 0.0000000000000000, 0.0001641900000000 ] - [ 0.0000480300000000, 0.0000000000000000, -0.0000797000000000 ] - [ -0.0000917400000000, 0.0000000000000000, -0.0000801700000000 ] - [ -0.0045332700000000, 0.0000000000000000, -0.0021640000000000 ] - [ -0.0002470000000000, 0.0000000000000000, -0.0001501900000000 ] - [ -0.0007026400000000, 0.0013516500000000, -0.0009418300000000 ] - [ -0.0007026400000000, -0.0013516500000000, -0.0009418300000000 ] - [ 0.0000528200000000, 0.0002873200000000, 0.0000738300000000 ] - [ 0.0000528200000000, -0.0002873200000000, 0.0000738300000000 ] - [ -0.0012275600000000, -0.0014563300000000, 0.0003017600000000 ] - [ -0.0012275600000000, 0.0014563300000000, 0.0003017600000000 ] - [ -0.0002291800000000, 0.0000405100000000, -0.0000362800000000 ] - [ -0.0002291800000000, -0.0000405100000000, -0.0000362800000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002928700000000, 0.0003969800000000, 0.0002402500000000 ] - [ -0.0003694500000000, -0.0003175300000000, 0.0006700200000000 ] - [ -0.0036112300000000, 0.0032139100000000, -0.0006889800000000 ] - [ -0.0004886000000000, -0.0007655100000000, 0.0002844300000000 ] - [ -0.0000351100000000, 0.0002411200000000, -0.0001334400000000 ] - [ -0.0004724900000000, -0.0003397700000000, -0.0005644900000000 ] - [ -0.0002439100000000, 0.0001344000000000, -0.0006412300000000 ] - [ -0.0003354700000000, -0.0002258500000000, -0.0002855600000000 ] - [ 0.0000057200000000, 0.0004672900000000, -0.0003813200000000 ] - [ 0.0004324600000000, -0.0003825000000000, -0.0004815600000000 ] - [ 0.0002458300000000, 0.0001955100000000, -0.0003992400000000 ] - [ 0.0004128900000000, -0.0001083000000000, -0.0004402700000000 ] - [ 0.0004311600000000, -0.0007854800000000, 0.0005974400000000 ] - [ 0.0011449900000000, 0.0028976600000000, 0.0034604300000000 ] - [ 0.0005143200000000, -0.0002889100000000, 0.0002954600000000 ] - [ 0.0001254200000000, 0.0001976000000000, 0.0007127700000000 ] - [ 0.0002157600000000, -0.0004760400000000, -0.0003580300000000 ] - [ 0.0006400500000000, 0.0003721900000000, -0.0004566800000000 ] - [ 0.0002311600000000, -0.0002009000000000, -0.0003954300000000 ] - [ 0.0004038900000000, 0.0001047800000000, -0.0004389600000000 ] - [ -0.0005186800000000, 0.0030134000000000, -0.0027075800000000 ] - [ 0.0002285800000000, -0.0006987800000000, 0.0002487200000000 ] - [ 0.0005295400000000, 0.0002933700000000, 0.0001318700000000 ] - [ 0.0001371900000000, -0.0001964000000000, 0.0005453400000000 ] - [ -0.0003536400000000, 0.0003054600000000, 0.0005968100000000 ] - [ -0.0002670900000000, -0.0004078900000000, 0.0001618900000000 ] - [ 0.0030568900000000, 0.0031545000000000, 0.0015635700000000 ] - [ -0.0001670600000000, -0.0008510300000000, 0.0005537400000000 ] - [ -0.0006156800000000, 0.0003308600000000, -0.0007059100000000 ] - [ -0.0001886800000000, -0.0002457800000000, -0.0002827300000000 ] - [ -0.0004147800000000, 0.0002192400000000, -0.0002000500000000 ] - [ -0.0003134300000000, -0.0001375300000000, -0.0005521300000000 ] - [ 0.0006156100000000, 0.0000824600000000, -0.0001652000000000 ] - [ 0.0006104300000000, -0.0000620100000000, -0.0001561900000000 ] - [ 0.0006147300000000, 0.0013828700000000, -0.0001676400000000 ] - [ 0.0006144400000000, -0.0001226500000000, -0.0001667600000000 ] - [ 0.0006133600000000, 0.0000845900000000, 0.0001639300000000 ] - [ 0.0006145100000000, -0.0001119200000000, 0.0001671300000000 ] - [ 0.0006138200000000, 0.0001260000000000, 0.0001697400000000 ] - [ 0.0006141100000000, -0.0001170500000000, 0.0001658300000000 ] - [ -0.0000187700000000, -0.0003365400000000, 0.0000654300000000 ] - [ -0.0012089400000000, -0.0003371900000000, 0.0002700900000000 ] - [ -0.0006192900000000, 0.0000075000000000, 0.0001531000000000 ] - [ -0.0006053100000000, 0.0000074600000000, 0.0001679300000000 ] - [ -0.0010196100000000, -0.0002949300000000, 0.0002022900000000 ] - [ -0.0002080500000000, -0.0002955700000000, -0.0005252600000000 ] - [ -0.0007495100000000, 0.0000528900000000, -0.0004535900000000 ] - [ -0.0004799900000000, 0.0000524700000000, 0.0001198300000000 ] - [ -0.0000533700000000, -0.0135740600000000, 0.0002418400000000 ] - [ 0.0000128000000000, 0.0007085100000000, 0.0001811500000000 ] - [ 0.0000122700000000, -0.0002208000000000, 0.0001811300000000 ] - [ 0.0000127200000000, 0.0002756700000000, 0.0001809500000000 ] - [ 0.0000130400000000, -0.0002673900000000, -0.0001806500000000 ] - [ 0.0000127800000000, 0.0002574100000000, -0.0001810700000000 ] - [ 0.0000134500000000, -0.0001445200000000, -0.0001815800000000 ] - [ 0.0000134000000000, 0.0001686200000000, -0.0001809400000000 ] - [ -0.0000364400000000, -0.0000003700000000, -0.0002366800000000 ] - [ 0.0000107400000000, 0.0000007400000000, -0.0001254500000000 ] - [ -0.0003443600000000, 0.0002161600000000, -0.0000142400000000 ] - [ 0.0003125500000000, 0.0002146300000000, -0.0003455000000000 ] - [ 0.0003501300000000, 0.0005291100000000, -0.0008479200000000 ] - [ -0.0003742500000000, 0.0005280400000000, 0.0012024600000000 ] - [ 0.0002674600000000, 0.0005292000000000, 0.0011709300000000 ] - [ -0.0002896300000000, 0.0005275500000000, -0.0008001200000000 ] - [ 0.0000668600000000, -0.0011484600000000, 0.0000980300000000 ] - [ 0.0000674000000000, 0.0005266500000000, 0.0000778900000000 ] - [ 0.0000679000000000, -0.0015461300000000, 0.0000818200000000 ] - [ 0.0000624900000000, 0.0003438300000000, 0.0000911300000000 ] - [ 0.0000657400000000, -0.0003424700000000, -0.0000878700000000 ] - [ 0.0000633400000000, 0.0004204400000000, -0.0000907300000000 ] - [ 0.0000521800000000, -0.0013150900000000, -0.0000963400000000 ] - [ 0.0000631200000000, 0.0006765300000000, -0.0000879200000000 ] - [ -0.0013228300000000, 0.0009370300000000, -0.0010952900000000 ] - [ 0.0011895800000000, 0.0009342000000000, 0.0009010100000000 ] - [ -0.0001793100000000, -0.0000138500000000, 0.0000785400000000 ] - [ 0.0000478200000000, -0.0000096000000000, -0.0002479400000000 ] - [ 0.0014023700000000, 0.0008233100000000, -0.0000235300000000 ] - [ -0.0015248000000000, 0.0008244100000000, 0.0001967200000000 ] - [ 0.0001970400000000, -0.0000443400000000, 0.0001656800000000 ] - [ -0.0003214400000000, -0.0000434300000000, 0.0000146700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0002473100000000, 0.0001759300000000, -0.0001235100000000 ] - [ -0.0002537500000000, 0.0001585600000000, -0.0002552600000000 ] - [ 0.0013696300000000, -0.0004221800000000, 0.0025081600000000 ] - [ -0.0003823000000000, -0.0002101900000000, 0.0008685400000000 ] - [ -0.0011232500000000, 0.0004313100000000, -0.0007519800000000 ] - [ -0.0005067600000000, -0.0001915800000000, -0.0005873900000000 ] - [ 0.0004151800000000, -0.0007852100000000, -0.0004117200000000 ] - [ -0.0002055700000000, 0.0000183200000000, -0.0003468300000000 ] - [ 0.0001655800000000, -0.0000774000000000, 0.0001955500000000 ] - [ 0.0003121600000000, 0.0001077700000000, -0.0001517200000000 ] - [ 0.0003129200000000, -0.0000264700000000, -0.0007761400000000 ] - [ 0.0002843600000000, 0.0000598700000000, -0.0007002100000000 ] - [ 0.0002429200000000, 0.0004749200000000, 0.0005925500000000 ] - [ 0.0015231100000000, 0.0018319200000000, 0.0064793700000000 ] - [ 0.0005359600000000, -0.0003158700000000, 0.0001508500000000 ] - [ 0.0001497400000000, 0.0004611100000000, -0.0006404200000000 ] - [ 0.0003121600000000, -0.0001077700000000, -0.0001517200000000 ] - [ 0.0001655800000000, 0.0000774000000000, 0.0001955500000000 ] - [ 0.0002843600000000, -0.0000598700000000, -0.0007002100000000 ] - [ 0.0003129200000000, 0.0000264700000000, -0.0007761400000000 ] - [ 0.0015231100000000, -0.0018319200000000, 0.0064793700000000 ] - [ 0.0002429200000000, -0.0004749200000000, 0.0005925500000000 ] - [ 0.0001497400000000, -0.0004611100000000, -0.0006404200000000 ] - [ 0.0005359600000000, 0.0003158700000000, 0.0001508500000000 ] - [ -0.0002473100000000, -0.0001759300000000, -0.0001235100000000 ] - [ -0.0002537500000000, -0.0001585600000000, -0.0002552600000000 ] - [ 0.0013696300000000, 0.0004221800000000, 0.0025081600000000 ] - [ -0.0003823000000000, 0.0002101900000000, 0.0008685400000000 ] - [ -0.0011232500000000, -0.0004313100000000, -0.0007519800000000 ] - [ -0.0005067600000000, 0.0001915800000000, -0.0005873900000000 ] - [ 0.0004151800000000, 0.0007852100000000, -0.0004117200000000 ] - [ -0.0002055700000000, -0.0000183200000000, -0.0003468300000000 ] - [ 0.0014293800000000, 0.0000000000000000, -0.0006564200000000 ] - [ 0.0006180300000000, 0.0000000000000000, -0.0003922000000000 ] - [ 0.0021556400000000, 0.0000000000000000, -0.0018602300000000 ] - [ 0.0006088800000000, 0.0000000000000000, 0.0000416000000000 ] - [ 0.0006906000000000, 0.0000000000000000, 0.0000506800000000 ] - [ 0.0007673500000000, 0.0000000000000000, 0.0001623700000000 ] - [ 0.0004709600000000, 0.0000000000000000, -0.0000911100000000 ] - [ 0.0005055800000000, 0.0000000000000000, 0.0001722100000000 ] - [ -0.0010345000000000, 0.0002810600000000, 0.0006853700000000 ] - [ -0.0010345000000000, -0.0002810600000000, 0.0006853700000000 ] - [ -0.0005419200000000, -0.0000128800000000, -0.0001378900000000 ] - [ -0.0005419200000000, 0.0000128800000000, -0.0001378900000000 ] - [ -0.0003644800000000, 0.0001544600000000, 0.0002772400000000 ] - [ -0.0003644800000000, -0.0001544600000000, 0.0002772400000000 ] - [ -0.0008484700000000, 0.0000660700000000, -0.0006312100000000 ] - [ -0.0008484700000000, -0.0000660700000000, -0.0006312100000000 ] - [ -0.0078576500000000, 0.0000000000000000, -0.0298153500000000 ] - [ -0.0001031500000000, 0.0000000000000000, -0.0003057900000000 ] - [ 0.0000785300000000, 0.0000000000000000, 0.0011286600000000 ] - [ 0.0000597200000000, 0.0000000000000000, 0.0007095400000000 ] - [ 0.0002736600000000, 0.0000000000000000, -0.0004349300000000 ] - [ 0.0000183700000000, 0.0000000000000000, -0.0003382600000000 ] - [ -0.0001732300000000, 0.0000000000000000, 0.0001397600000000 ] - [ 0.0000765900000000, 0.0000000000000000, -0.0000594200000000 ] - [ 0.0000899900000000, -0.0000553500000000, 0.0001891500000000 ] - [ 0.0000899900000000, 0.0000553500000000, 0.0001891500000000 ] - [ -0.0001138900000000, 0.0001647700000000, -0.0006035400000000 ] - [ -0.0001138900000000, -0.0001647700000000, -0.0006035400000000 ] - [ -0.0005678100000000, -0.0009817100000000, 0.0012229900000000 ] - [ -0.0005678100000000, 0.0009817100000000, 0.0012229900000000 ] - [ 0.0004198700000000, 0.0010305000000000, 0.0012298000000000 ] - [ 0.0004198700000000, -0.0010305000000000, 0.0012298000000000 ] - [ 0.0024211800000000, 0.0000000000000000, 0.0046166700000000 ] - [ 0.0001629100000000, 0.0000000000000000, 0.0002670200000000 ] - [ -0.0052556800000000, 0.0000000000000000, 0.0096670100000000 ] - [ -0.0000497200000000, 0.0000000000000000, -0.0000168000000000 ] - [ -0.0000839300000000, 0.0000000000000000, 0.0004245200000000 ] - [ -0.0001733200000000, 0.0000000000000000, 0.0003525200000000 ] - [ 0.0025662000000000, 0.0000000000000000, -0.0008033500000000 ] - [ 0.0002071900000000, 0.0000000000000000, -0.0004002000000000 ] - [ 0.0010011800000000, -0.0013061200000000, 0.0000115400000000 ] - [ 0.0010011800000000, 0.0013061200000000, 0.0000115400000000 ] - [ -0.0003462700000000, 0.0005568800000000, 0.0004066600000000 ] - [ -0.0003462700000000, -0.0005568800000000, 0.0004066600000000 ] - [ -0.0000136400000000, 0.0001647300000000, -0.0009415200000000 ] - [ -0.0000136400000000, -0.0001647300000000, -0.0009415200000000 ] - [ 0.0000203000000000, 0.0000248100000000, 0.0009623300000000 ] - [ 0.0000203000000000, -0.0000248100000000, 0.0009623300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0003834700000000, -0.0000846900000000, 0.0009503200000000 ] - [ -0.0003686300000000, -0.0000660900000000, 0.0010801800000000 ] - [ -0.0019773800000000, 0.0004957800000000, -0.0016760800000000 ] - [ -0.0002544100000000, 0.0003036700000000, -0.0000333700000000 ] - [ 0.0004989900000000, -0.0005230400000000, -0.0000762800000000 ] - [ -0.0001259900000000, 0.0001015500000000, -0.0002432000000000 ] - [ -0.0010455900000000, 0.0006903900000000, -0.0004134400000000 ] - [ -0.0004268400000000, -0.0001094400000000, -0.0004810500000000 ] - [ 0.0004680400000000, 0.0001676700000000, -0.0010239100000000 ] - [ 0.0003202400000000, -0.0000181800000000, -0.0006777800000000 ] - [ 0.0003207200000000, 0.0001187200000000, -0.0000549100000000 ] - [ 0.0003490500000000, 0.0000322600000000, -0.0001309300000000 ] - [ 0.0003901900000000, -0.0005660500000000, 0.0002356700000000 ] - [ -0.0009813200000000, -0.0020919100000000, -0.0058954300000000 ] - [ 0.0000959300000000, 0.0002248000000000, 0.0006806600000000 ] - [ 0.0004790900000000, -0.0005484700000000, 0.0014727800000000 ] - [ 0.0003202400000000, 0.0000181800000000, -0.0006777800000000 ] - [ 0.0004680400000000, -0.0001676700000000, -0.0010239100000000 ] - [ 0.0003490500000000, -0.0000322600000000, -0.0001309300000000 ] - [ 0.0003207200000000, -0.0001187200000000, -0.0000549100000000 ] - [ -0.0009813200000000, 0.0020919100000000, -0.0058954300000000 ] - [ 0.0003901900000000, 0.0005660500000000, 0.0002356700000000 ] - [ 0.0004790900000000, 0.0005484700000000, 0.0014727800000000 ] - [ 0.0000959300000000, -0.0002248000000000, 0.0006806600000000 ] - [ -0.0003834700000000, 0.0000846900000000, 0.0009503200000000 ] - [ -0.0003686300000000, 0.0000660900000000, 0.0010801800000000 ] - [ -0.0019773800000000, -0.0004957800000000, -0.0016760800000000 ] - [ -0.0002544100000000, -0.0003036700000000, -0.0000333700000000 ] - [ 0.0004989900000000, 0.0005230400000000, -0.0000762800000000 ] - [ -0.0001259900000000, -0.0001015500000000, -0.0002432000000000 ] - [ -0.0010455900000000, -0.0006903900000000, -0.0004134400000000 ] - [ -0.0004268400000000, 0.0001094400000000, -0.0004810500000000 ] - [ -0.0002058600000000, 0.0000000000000000, 0.0003263700000000 ] - [ 0.0006067700000000, 0.0000000000000000, 0.0000699900000000 ] - [ -0.0009774600000000, 0.0000000000000000, 0.0016215700000000 ] - [ 0.0006174700000000, 0.0000000000000000, -0.0003679800000000 ] - [ 0.0005355600000000, 0.0000000000000000, 0.0002747200000000 ] - [ 0.0004582200000000, 0.0000000000000000, 0.0001630000000000 ] - [ 0.0007501900000000, 0.0000000000000000, 0.0004190400000000 ] - [ 0.0007190300000000, 0.0000000000000000, 0.0001527900000000 ] - [ -0.0001925700000000, -0.0002814100000000, -0.0003615200000000 ] - [ -0.0001925700000000, 0.0002814100000000, -0.0003615200000000 ] - [ -0.0006858400000000, 0.0000124100000000, 0.0004655000000000 ] - [ -0.0006858400000000, -0.0000124100000000, 0.0004655000000000 ] - [ -0.0008612300000000, -0.0001513600000000, -0.0006081300000000 ] - [ -0.0008612300000000, 0.0001513600000000, -0.0006081300000000 ] - [ -0.0003781900000000, -0.0000651000000000, 0.0003066900000000 ] - [ -0.0003781900000000, 0.0000651000000000, 0.0003066900000000 ] - [ 0.0081765700000000, 0.0000000000000000, 0.0304846400000000 ] - [ 0.0001267300000000, 0.0000000000000000, 0.0006705000000000 ] - [ -0.0000546000000000, 0.0000000000000000, -0.0007608700000000 ] - [ -0.0000367100000000, 0.0000000000000000, -0.0003460500000000 ] - [ -0.0002527700000000, 0.0000000000000000, 0.0000725300000000 ] - [ 0.0000044500000000, 0.0000000000000000, -0.0000252100000000 ] - [ 0.0001935000000000, 0.0000000000000000, -0.0005055400000000 ] - [ -0.0000535600000000, 0.0000000000000000, -0.0003055500000000 ] - [ -0.0001141700000000, 0.0000555600000000, -0.0005533500000000 ] - [ -0.0001141700000000, -0.0000555600000000, -0.0005533500000000 ] - [ 0.0000903700000000, -0.0001655700000000, 0.0002374700000000 ] - [ 0.0000903700000000, 0.0001655700000000, 0.0002374700000000 ] - [ 0.0005459100000000, 0.0009896000000000, -0.0008632200000000 ] - [ 0.0005459100000000, -0.0009896000000000, -0.0008632200000000 ] - [ -0.0004369600000000, -0.0010196200000000, -0.0008561600000000 ] - [ -0.0004369600000000, 0.0010196200000000, -0.0008561600000000 ] - [ -0.0023136100000000, 0.0000000000000000, -0.0044868000000000 ] - [ -0.0000257700000000, 0.0000000000000000, -0.0001130000000000 ] - [ 0.0052961500000000, 0.0000000000000000, -0.0093567600000000 ] - [ 0.0001809400000000, 0.0000000000000000, 0.0001828500000000 ] - [ 0.0002256000000000, 0.0000000000000000, -0.0005902000000000 ] - [ 0.0003084200000000, 0.0000000000000000, -0.0005189100000000 ] - [ -0.0024370700000000, 0.0000000000000000, 0.0006233600000000 ] - [ -0.0000749700000000, 0.0000000000000000, 0.0002394800000000 ] - [ -0.0011361700000000, 0.0013052500000000, -0.0001714200000000 ] - [ -0.0011361700000000, -0.0013052500000000, -0.0001714200000000 ] - [ 0.0002121200000000, -0.0005550600000000, -0.0005749900000000 ] - [ 0.0002121200000000, 0.0005550600000000, -0.0005749900000000 ] - [ -0.0001329900000000, -0.0001736900000000, 0.0011059600000000 ] - [ -0.0001329900000000, 0.0001736900000000, 0.0011059600000000 ] - [ -0.0001525200000000, -0.0000211500000000, -0.0008020600000000 ] - [ -0.0001525200000000, 0.0000211500000000, -0.0008020600000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0013807400000000, 0.0001284700000000, 0.0006864300000000 ] - [ -0.0005471100000000, -0.0002113700000000, 0.0009466500000000 ] - [ -0.0009842100000000, 0.0000633300000000, 0.0004384800000000 ] - [ -0.0004813600000000, -0.0000511800000000, 0.0004528400000000 ] - [ 0.0140136000000000, -0.0078402800000000, -0.0000614200000000 ] - [ -0.0001765700000000, -0.0005965300000000, -0.0001854900000000 ] - [ 0.0000449500000000, -0.0003128400000000, -0.0004000800000000 ] - [ -0.0001369900000000, -0.0000870300000000, -0.0004067900000000 ] - [ -0.0000084200000000, 0.0008003200000000, 0.0006099300000000 ] - [ 0.0001218100000000, 0.0000181800000000, -0.0003597800000000 ] - [ -0.0003434300000000, 0.0000158600000000, -0.0007285100000000 ] - [ -0.0004327000000000, -0.0000756700000000, -0.0004968300000000 ] - [ 0.0011484900000000, -0.0002254300000000, 0.0002885600000000 ] - [ 0.0113204200000000, -0.0049434200000000, 0.0035986600000000 ] - [ 0.0005298400000000, -0.0000867000000000, 0.0004305700000000 ] - [ 0.0008091000000000, 0.0007291700000000, 0.0009147300000000 ] - [ 0.0001218100000000, -0.0000181800000000, -0.0003597800000000 ] - [ -0.0000084200000000, -0.0008003200000000, 0.0006099300000000 ] - [ -0.0004327000000000, 0.0000756700000000, -0.0004968300000000 ] - [ -0.0003434300000000, -0.0000158600000000, -0.0007285100000000 ] - [ 0.0113204200000000, 0.0049434200000000, 0.0035986600000000 ] - [ 0.0011484900000000, 0.0002254300000000, 0.0002885600000000 ] - [ 0.0008091000000000, -0.0007291700000000, 0.0009147300000000 ] - [ 0.0005298400000000, 0.0000867000000000, 0.0004305700000000 ] - [ -0.0013807400000000, -0.0001284700000000, 0.0006864300000000 ] - [ -0.0005471100000000, 0.0002113700000000, 0.0009466500000000 ] - [ -0.0009842100000000, -0.0000633300000000, 0.0004384800000000 ] - [ -0.0004813600000000, 0.0000511800000000, 0.0004528400000000 ] - [ 0.0140136000000000, 0.0078402800000000, -0.0000614200000000 ] - [ -0.0001765700000000, 0.0005965300000000, -0.0001854900000000 ] - [ 0.0000449500000000, 0.0003128400000000, -0.0004000800000000 ] - [ -0.0001369900000000, 0.0000870300000000, -0.0004067900000000 ] - [ 0.0648934000000000, 0.0000000000000000, -0.1357758000000000 ] - [ 0.0009067500000000, 0.0000000000000000, -0.0001996700000000 ] - [ 0.0009677000000000, 0.0000000000000000, -0.0005764000000000 ] - [ 0.0007196900000000, 0.0000000000000000, -0.0002449000000000 ] - [ -0.0001127600000000, 0.0000000000000000, -0.0006731100000000 ] - [ 0.0002547000000000, 0.0000000000000000, 0.0001881900000000 ] - [ 0.0006535700000000, 0.0000000000000000, 0.0001256900000000 ] - [ 0.0004804300000000, 0.0000000000000000, 0.0000419300000000 ] - [ -0.0005368300000000, 0.0002849900000000, 0.0004926300000000 ] - [ -0.0005368300000000, -0.0002849900000000, 0.0004926300000000 ] - [ -0.0002072800000000, -0.0001185800000000, -0.0002988600000000 ] - [ -0.0002072800000000, 0.0001185800000000, -0.0002988600000000 ] - [ -0.0010861400000000, 0.0001923500000000, -0.0006360800000000 ] - [ -0.0010861400000000, -0.0001923500000000, -0.0006360800000000 ] - [ -0.0007102700000000, -0.0000730200000000, -0.0002303700000000 ] - [ -0.0007102700000000, 0.0000730200000000, -0.0002303700000000 ] - [ 0.0001310100000000, 0.0000000000000000, 0.0025390000000000 ] - [ -0.0001613600000000, 0.0000000000000000, 0.0002707100000000 ] - [ 0.0011656100000000, 0.0000000000000000, -0.0050576000000000 ] - [ -0.0002099500000000, 0.0000000000000000, 0.0000686400000000 ] - [ 0.0046127200000000, 0.0000000000000000, -0.0026729700000000 ] - [ 0.0003251600000000, 0.0000000000000000, -0.0003237800000000 ] - [ 0.0000360100000000, 0.0000000000000000, -0.0000258700000000 ] - [ 0.0001691800000000, 0.0000000000000000, 0.0000563900000000 ] - [ 0.0006274800000000, -0.0012543500000000, 0.0008832700000000 ] - [ 0.0006274800000000, 0.0012543500000000, 0.0008832700000000 ] - [ -0.0001368700000000, -0.0001129300000000, -0.0004573100000000 ] - [ -0.0001368700000000, 0.0001129300000000, -0.0004573100000000 ] - [ 0.0011413200000000, 0.0014675300000000, 0.0001206300000000 ] - [ 0.0011413200000000, -0.0014675300000000, 0.0001206300000000 ] - [ 0.0001501200000000, 0.0002553400000000, 0.0000964800000000 ] - [ 0.0001501200000000, -0.0002553400000000, 0.0000964800000000 ] - [ -0.1180281600000000, 0.0000000000000000, 0.1327580600000000 ] - [ -0.0006680200000000, 0.0000000000000000, 0.0000393000000000 ] - [ -0.0008359700000000, 0.0000000000000000, 0.0000328500000000 ] - [ -0.0002346000000000, 0.0000000000000000, 0.0000973300000000 ] - [ 0.0016357300000000, 0.0000000000000000, 0.0005783600000000 ] - [ 0.0009173900000000, 0.0000000000000000, -0.0004151500000000 ] - [ 0.0007965700000000, 0.0000000000000000, -0.0008316600000000 ] - [ 0.0003613000000000, 0.0000000000000000, -0.0000535800000000 ] - [ -0.0029028600000000, -0.0023180300000000, -0.0010006500000000 ] - [ -0.0029028600000000, 0.0023180300000000, -0.0010006500000000 ] - [ -0.0007325300000000, 0.0003576000000000, 0.0001771800000000 ] - [ -0.0007325300000000, -0.0003576000000000, 0.0001771800000000 ] - [ 0.0007534500000000, -0.0003643400000000, 0.0001860600000000 ] - [ 0.0007534500000000, 0.0003643400000000, 0.0001860600000000 ] - [ 0.0007556900000000, 0.0001186300000000, -0.0000339000000000 ] - [ 0.0007556900000000, -0.0001186300000000, -0.0000339000000000 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0007522000000000, -0.0000398900000000, 0.0001529100000000 ] - [ -0.0000776000000000, 0.0003044600000000, -0.0001155600000000 ] - [ 0.0003539000000000, 0.0000268500000000, 0.0003887600000000 ] - [ -0.0001517000000000, 0.0001417300000000, 0.0003745900000000 ] - [ -0.0151551200000000, 0.0084352500000000, -0.0006779500000000 ] - [ -0.0004567900000000, 0.0005018900000000, -0.0006445500000000 ] - [ -0.0006768200000000, 0.0002244600000000, -0.0004291100000000 ] - [ -0.0004923000000000, -0.0000043000000000, -0.0004213300000000 ] - [ 0.0006350400000000, -0.0007119500000000, -0.0014422700000000 ] - [ 0.0005109400000000, 0.0000755800000000, -0.0004709500000000 ] - [ 0.0009785300000000, 0.0000742500000000, -0.0000995300000000 ] - [ 0.0010686500000000, 0.0001660800000000, -0.0003345600000000 ] - [ -0.0005099100000000, 0.0001367400000000, 0.0005391900000000 ] - [ -0.0106370900000000, 0.0046139100000000, -0.0025924100000000 ] - [ 0.0000974600000000, -0.0000042900000000, 0.0003979500000000 ] - [ -0.0001826200000000, -0.0008272700000000, -0.0000894200000000 ] - [ 0.0005109400000000, -0.0000755800000000, -0.0004709500000000 ] - [ 0.0006350400000000, 0.0007119500000000, -0.0014422700000000 ] - [ 0.0010686500000000, -0.0001660800000000, -0.0003345600000000 ] - [ 0.0009785300000000, -0.0000742500000000, -0.0000995300000000 ] - [ -0.0106370900000000, -0.0046139100000000, -0.0025924100000000 ] - [ -0.0005099100000000, -0.0001367400000000, 0.0005391900000000 ] - [ -0.0001826200000000, 0.0008272700000000, -0.0000894200000000 ] - [ 0.0000974600000000, 0.0000042900000000, 0.0003979500000000 ] - [ 0.0007522000000000, 0.0000398900000000, 0.0001529100000000 ] - [ -0.0000776000000000, -0.0003044600000000, -0.0001155600000000 ] - [ 0.0003539000000000, -0.0000268500000000, 0.0003887600000000 ] - [ -0.0001517000000000, -0.0001417300000000, 0.0003745900000000 ] - [ -0.0151551200000000, -0.0084352500000000, -0.0006779500000000 ] - [ -0.0004567900000000, -0.0005018900000000, -0.0006445500000000 ] - [ -0.0006768200000000, -0.0002244600000000, -0.0004291100000000 ] - [ -0.0004923000000000, 0.0000043000000000, -0.0004213300000000 ] - [ -0.0660498900000000, 0.0000000000000000, 0.1339937000000000 ] - [ 0.0003152200000000, 0.0000000000000000, -0.0001120600000000 ] - [ 0.0002587200000000, 0.0000000000000000, 0.0002456200000000 ] - [ 0.0005068800000000, 0.0000000000000000, -0.0000832400000000 ] - [ 0.0013371000000000, 0.0000000000000000, 0.0009964900000000 ] - [ 0.0009705500000000, 0.0000000000000000, 0.0001399700000000 ] - [ 0.0005725800000000, 0.0000000000000000, 0.0002017400000000 ] - [ 0.0007452000000000, 0.0000000000000000, 0.0002827900000000 ] - [ -0.0006914600000000, -0.0002994900000000, -0.0001675400000000 ] - [ -0.0006914600000000, 0.0002994900000000, -0.0001675400000000 ] - [ -0.0010179600000000, 0.0001194300000000, 0.0006188100000000 ] - [ -0.0010179600000000, -0.0001194300000000, 0.0006188100000000 ] - [ -0.0001386100000000, -0.0001930100000000, 0.0003151000000000 ] - [ -0.0001386100000000, 0.0001930100000000, 0.0003151000000000 ] - [ -0.0005151900000000, 0.0000742300000000, -0.0000957200000000 ] - [ -0.0005151900000000, -0.0000742300000000, -0.0000957200000000 ] - [ -0.0001192800000000, 0.0000000000000000, -0.0021919400000000 ] - [ 0.0001879900000000, 0.0000000000000000, 0.0000924400000000 ] - [ -0.0011834900000000, 0.0000000000000000, 0.0054845900000000 ] - [ 0.0002378300000000, 0.0000000000000000, 0.0002889800000000 ] - [ -0.0046121900000000, 0.0000000000000000, 0.0023262800000000 ] - [ -0.0002953000000000, 0.0000000000000000, -0.0000367000000000 ] - [ -0.0000080800000000, 0.0000000000000000, -0.0003349300000000 ] - [ -0.0001420000000000, 0.0000000000000000, -0.0004170700000000 ] - [ -0.0006511400000000, 0.0012534800000000, -0.0012441000000000 ] - [ -0.0006511400000000, -0.0012534800000000, -0.0012441000000000 ] - [ 0.0001102700000000, 0.0001142100000000, 0.0000956900000000 ] - [ 0.0001102700000000, -0.0001142100000000, 0.0000956900000000 ] - [ -0.0011665000000000, -0.0014578000000000, 0.0002404000000000 ] - [ -0.0011665000000000, 0.0014578000000000, 0.0002404000000000 ] - [ -0.0001797800000000, -0.0002580700000000, 0.0002676400000000 ] - [ -0.0001797800000000, 0.0002580700000000, 0.0002676400000000 ] - [ 0.1214943700000000, 0.0000000000000000, -0.1316771000000000 ] - [ 0.0008028000000000, 0.0000000000000000, 0.0001136200000000 ] - [ 0.0009749700000000, 0.0000000000000000, 0.0001317100000000 ] - [ 0.0003686400000000, 0.0000000000000000, 0.0000680400000000 ] - [ -0.0014968800000000, 0.0000000000000000, -0.0007420200000000 ] - [ -0.0007816800000000, 0.0000000000000000, 0.0002444300000000 ] - [ -0.0006673900000000, 0.0000000000000000, 0.0006711900000000 ] - [ -0.0002316400000000, 0.0000000000000000, -0.0001045400000000 ] - [ 0.0027847700000000, 0.0023022500000000, 0.0008082300000000 ] - [ 0.0027847700000000, -0.0023022500000000, 0.0008082300000000 ] - [ 0.0005994600000000, -0.0003621900000000, -0.0003375400000000 ] - [ 0.0005994600000000, 0.0003621900000000, -0.0003375400000000 ] - [ -0.0008947500000000, 0.0003635600000000, -0.0000239700000000 ] - [ -0.0008947500000000, -0.0003635600000000, -0.0000239700000000 ] - [ -0.0008883900000000, -0.0001175000000000, 0.0001962600000000 ] - [ -0.0008883900000000, 0.0001175000000000, 0.0001962600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002394100000000, 0.0005190600000000, -0.0000789400000000 ] - [ -0.0003137100000000, -0.0004341200000000, 0.0008929600000000 ] - [ -0.0004221600000000, 0.0001865400000000, 0.0005160700000000 ] - [ -0.0002480100000000, -0.0000868100000000, 0.0003092900000000 ] - [ -0.0064516600000000, 0.0159184500000000, -0.0003130500000000 ] - [ -0.0010259900000000, -0.0019121600000000, -0.0008393900000000 ] - [ -0.0003596100000000, 0.0002306300000000, -0.0004506400000000 ] - [ -0.0002918500000000, -0.0003263700000000, -0.0003957600000000 ] - [ 0.0004049800000000, 0.0002877000000000, -0.0003352400000000 ] - [ 0.0002564500000000, -0.0001952700000000, -0.0004561900000000 ] - [ 0.0007437800000000, 0.0006381100000000, -0.0001738000000000 ] - [ -0.0002347200000000, -0.0005716100000000, -0.0006948900000000 ] - [ -0.0004937500000000, -0.0019194900000000, 0.0002737600000000 ] - [ -0.0038341400000000, 0.0156255200000000, -0.0032918200000000 ] - [ 0.0002015600000000, -0.0001882500000000, 0.0004354400000000 ] - [ 0.0005159500000000, 0.0001146600000000, 0.0004558200000000 ] - [ 0.0003905900000000, -0.0002844000000000, -0.0003791700000000 ] - [ 0.0002395800000000, 0.0001959700000000, -0.0004987400000000 ] - [ 0.0008800800000000, -0.0006616400000000, -0.0001385700000000 ] - [ -0.0000876300000000, 0.0005453800000000, -0.0006650900000000 ] - [ 0.0049290100000000, 0.0162731700000000, 0.0046422900000000 ] - [ 0.0011417500000000, -0.0018215300000000, 0.0005632900000000 ] - [ 0.0001259700000000, 0.0002067200000000, 0.0003719600000000 ] - [ 0.0004534900000000, -0.0001004100000000, 0.0004051800000000 ] - [ -0.0004130000000000, 0.0004352100000000, 0.0009243600000000 ] - [ -0.0003291500000000, -0.0005253600000000, -0.0000587600000000 ] - [ -0.0002189400000000, 0.0000941100000000, 0.0003176200000000 ] - [ -0.0003944200000000, -0.0001765200000000, 0.0005234100000000 ] - [ 0.0051341100000000, 0.0154630000000000, -0.0004411200000000 ] - [ 0.0003742800000000, -0.0018283200000000, -0.0000004800000000 ] - [ -0.0002852800000000, 0.0003241800000000, -0.0003878500000000 ] - [ -0.0003617900000000, -0.0002356700000000, -0.0004454100000000 ] - [ -0.0001278600000000, 0.0139143100000000, 0.0017998800000000 ] - [ 0.0006217600000000, -0.0002837100000000, -0.0001852900000000 ] - [ 0.0006123000000000, 0.0000030100000000, -0.0001596600000000 ] - [ 0.0006178700000000, -0.0000369800000000, -0.0001749200000000 ] - [ 0.0006180000000000, 0.0002545900000000, 0.0001759400000000 ] - [ 0.0006162900000000, -0.0003250500000000, 0.0001701200000000 ] - [ 0.0006170300000000, 0.0000355300000000, 0.0001706700000000 ] - [ 0.0006173700000000, -0.0000229500000000, 0.0001723400000000 ] - [ -0.0000743500000000, 0.0011709300000000, -0.0011139200000000 ] - [ -0.0011573100000000, 0.0011583700000000, 0.0014540400000000 ] - [ -0.0008944800000000, 0.0000104900000000, 0.0006598000000000 ] - [ -0.0003467400000000, 0.0000095400000000, -0.0002956800000000 ] - [ -0.0008536200000000, 0.0000510100000000, -0.0006817500000000 ] - [ -0.0003863300000000, 0.0000507700000000, 0.0003186500000000 ] - [ -0.0005543200000000, 0.0000104500000000, -0.0000562400000000 ] - [ -0.0006785800000000, 0.0000091500000000, -0.0002903400000000 ] - [ 0.0000163300000000, -0.0011445000000000, 0.0001785700000000 ] - [ 0.0000141200000000, 0.0005274200000000, 0.0001826600000000 ] - [ -0.0000065700000000, -0.0015443000000000, 0.0002169600000000 ] - [ 0.0000141700000000, 0.0003450400000000, 0.0001805400000000 ] - [ 0.0000152000000000, -0.0013151600000000, -0.0001872900000000 ] - [ 0.0000131700000000, 0.0006776700000000, -0.0001818100000000 ] - [ 0.0000136500000000, -0.0003418900000000, -0.0001815900000000 ] - [ 0.0000136800000000, 0.0004181800000000, -0.0001823700000000 ] - [ -0.0013603500000000, 0.0009323700000000, -0.0014848500000000 ] - [ 0.0013353700000000, 0.0009359900000000, 0.0011240500000000 ] - [ -0.0002992600000000, -0.0000107700000000, 0.0003764000000000 ] - [ 0.0002746200000000, -0.0000104100000000, -0.0007367000000000 ] - [ 0.0014425600000000, 0.0008223900000000, 0.0000129400000000 ] - [ -0.0014663000000000, 0.0008272000000000, 0.0003482700000000 ] - [ -0.0000529100000000, -0.0000460900000000, 0.0001600800000000 ] - [ 0.0000270900000000, -0.0000436600000000, 0.0002054100000000 ] - [ 0.0010693400000000, -0.0913132000000000, -0.0025741500000000 ] - [ 0.0000539400000000, 0.0023895800000000, 0.0001074900000000 ] - [ 0.0000700800000000, -0.0002324400000000, 0.0000825000000000 ] - [ 0.0000604600000000, 0.0002784500000000, 0.0000969500000000 ] - [ 0.0000598500000000, -0.0007802200000000, -0.0000978700000000 ] - [ 0.0000593500000000, 0.0009438700000000, -0.0000907000000000 ] - [ 0.0000621900000000, -0.0002184400000000, -0.0000928100000000 ] - [ 0.0000600000000000, 0.0002364400000000, -0.0000918400000000 ] - [ -0.0023913500000000, 0.0080709300000000, 0.0058943000000000 ] - [ 0.0022344700000000, 0.0080318900000000, -0.0060081300000000 ] - [ 0.0002993900000000, -0.0000197000000000, -0.0004867900000000 ] - [ -0.0004142600000000, -0.0000168300000000, 0.0002801200000000 ] - [ 0.0000552300000000, -0.0000549500000000, 0.0005450400000000 ] - [ -0.0001759500000000, -0.0000504300000000, -0.0003345100000000 ] - [ -0.0004284700000000, -0.0000469600000000, -0.0003865800000000 ] - [ 0.0002978000000000, -0.0000474300000000, 0.0005755100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0007202100000000, -0.0007972000000000, 0.0014242900000000 ] - [ -0.0003517100000000, 0.0000856600000000, 0.0008010400000000 ] - [ -0.0012050700000000, 0.0009370700000000, -0.0001458700000000 ] - [ -0.0003711300000000, 0.0000124100000000, 0.0000741600000000 ] - [ -0.0013607500000000, 0.0019222200000000, 0.0069921600000000 ] - [ 0.0001475700000000, 0.0001270200000000, 0.0006511200000000 ] - [ -0.0003744700000000, 0.0000158300000000, -0.0010350600000000 ] - [ -0.0003776900000000, -0.0000219600000000, -0.0008925300000000 ] - [ 0.0003007400000000, -0.0001033000000000, -0.0006200700000000 ] - [ 0.0003886400000000, 0.0002415800000000, -0.0003996900000000 ] - [ 0.0002035500000000, -0.0000774400000000, -0.0005239300000000 ] - [ -0.0000666900000000, -0.0001979400000000, -0.0005825700000000 ] - [ -0.0002000200000000, -0.0005322200000000, 0.0007494600000000 ] - [ 0.0047888900000000, -0.0074215100000000, 0.0115060600000000 ] - [ 0.0003805800000000, 0.0001349100000000, 0.0001514100000000 ] - [ -0.0002642700000000, -0.0008502700000000, -0.0012324300000000 ] - [ 0.0003886400000000, -0.0002415800000000, -0.0003996900000000 ] - [ 0.0003007400000000, 0.0001033000000000, -0.0006200700000000 ] - [ -0.0000666900000000, 0.0001979400000000, -0.0005825700000000 ] - [ 0.0002035500000000, 0.0000774400000000, -0.0005239300000000 ] - [ 0.0047888900000000, 0.0074215100000000, 0.0115060600000000 ] - [ -0.0002000200000000, 0.0005322200000000, 0.0007494600000000 ] - [ -0.0002642700000000, 0.0008502700000000, -0.0012324300000000 ] - [ 0.0003805800000000, -0.0001349100000000, 0.0001514100000000 ] - [ 0.0007202100000000, 0.0007972000000000, 0.0014242900000000 ] - [ -0.0003517100000000, -0.0000856600000000, 0.0008010400000000 ] - [ -0.0012050700000000, -0.0009370700000000, -0.0001458700000000 ] - [ -0.0003711300000000, -0.0000124100000000, 0.0000741600000000 ] - [ -0.0013607500000000, -0.0019222200000000, 0.0069921600000000 ] - [ 0.0001475700000000, -0.0001270200000000, 0.0006511200000000 ] - [ -0.0003744700000000, -0.0000158300000000, -0.0010350600000000 ] - [ -0.0003776900000000, 0.0000219600000000, -0.0008925300000000 ] - [ -0.1272261300000000, 0.0000000000000000, 0.3575160300000000 ] - [ 0.0006535200000000, 0.0000000000000000, 0.0001017600000000 ] - [ 0.0013944900000000, 0.0000000000000000, -0.0012754000000000 ] - [ 0.0006201500000000, 0.0000000000000000, -0.0003537900000000 ] - [ 0.0006227600000000, 0.0000000000000000, 0.0010019400000000 ] - [ 0.0005445600000000, 0.0000000000000000, 0.0004588700000000 ] - [ 0.0005590400000000, 0.0000000000000000, -0.0002748200000000 ] - [ 0.0006069300000000, 0.0000000000000000, -0.0000695800000000 ] - [ -0.0002104800000000, -0.0007973500000000, -0.0005609300000000 ] - [ -0.0002104800000000, 0.0007973500000000, -0.0005609300000000 ] - [ -0.0006867600000000, 0.0001801300000000, -0.0000563000000000 ] - [ -0.0006867600000000, -0.0001801300000000, -0.0000563000000000 ] - [ -0.0006144100000000, -0.0001754200000000, 0.0000811300000000 ] - [ -0.0006144100000000, 0.0001754200000000, 0.0000811300000000 ] - [ -0.0005296700000000, 0.0001939500000000, -0.0004907600000000 ] - [ -0.0005296700000000, -0.0001939500000000, -0.0004907600000000 ] - [ 0.0028767500000000, 0.0000000000000000, 0.0047526600000000 ] - [ 0.0001891800000000, 0.0000000000000000, 0.0003889600000000 ] - [ -0.0056691300000000, 0.0000000000000000, 0.0097466500000000 ] - [ -0.0000666100000000, 0.0000000000000000, 0.0000763200000000 ] - [ -0.0020765100000000, 0.0000000000000000, -0.0009016000000000 ] - [ -0.0000618500000000, 0.0000000000000000, -0.0004997300000000 ] - [ 0.0000084900000000, 0.0000000000000000, 0.0003246300000000 ] - [ 0.0000139800000000, 0.0000000000000000, 0.0002571100000000 ] - [ 0.0008355200000000, -0.0009948000000000, -0.0000870600000000 ] - [ 0.0008355200000000, 0.0009948000000000, -0.0000870600000000 ] - [ -0.0001531500000000, 0.0001649400000000, 0.0002989700000000 ] - [ -0.0001531500000000, -0.0001649400000000, 0.0002989700000000 ] - [ 0.0002177600000000, 0.0001066400000000, -0.0008346400000000 ] - [ 0.0002177600000000, -0.0001066400000000, -0.0008346400000000 ] - [ -0.0001290700000000, -0.0000775700000000, 0.0010693500000000 ] - [ -0.0001290700000000, 0.0000775700000000, 0.0010693500000000 ] - [ 0.1258314100000000, 0.0000000000000000, -0.4048743400000000 ] - [ 0.0000122300000000, 0.0000000000000000, -0.0008034300000000 ] - [ 0.0000305800000000, 0.0000000000000000, 0.0023061300000000 ] - [ 0.0000850500000000, 0.0000000000000000, 0.0005373800000000 ] - [ -0.0006022300000000, 0.0000000000000000, -0.0011504600000000 ] - [ 0.0003957400000000, 0.0000000000000000, -0.0004626100000000 ] - [ 0.0008198100000000, 0.0000000000000000, 0.0006172700000000 ] - [ 0.0000365900000000, 0.0000000000000000, 0.0002562100000000 ] - [ -0.0009741900000000, 0.0059522600000000, -0.0011555700000000 ] - [ -0.0009741900000000, -0.0059522600000000, -0.0011555700000000 ] - [ 0.0002069700000000, -0.0003860600000000, 0.0007321500000000 ] - [ 0.0002069700000000, 0.0003860600000000, 0.0007321500000000 ] - [ 0.0000485000000000, 0.0004761400000000, 0.0001249000000000 ] - [ 0.0000485000000000, -0.0004761400000000, 0.0001249000000000 ] - [ -0.0001688100000000, -0.0004372300000000, 0.0001231400000000 ] - [ -0.0001688100000000, 0.0004372300000000, 0.0001231400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0013414600000000, 0.0008822000000000, -0.0005908800000000 ] - [ -0.0002732900000000, 0.0000079400000000, 0.0000257900000000 ] - [ 0.0005694400000000, -0.0008422800000000, 0.0009748800000000 ] - [ -0.0002609900000000, 0.0000788400000000, 0.0007542300000000 ] - [ 0.0008683100000000, -0.0021404100000000, -0.0079040000000000 ] - [ -0.0007814600000000, -0.0002202900000000, -0.0014867100000000 ] - [ -0.0002570600000000, -0.0001039600000000, 0.0002070400000000 ] - [ -0.0002526400000000, -0.0000683100000000, 0.0000654600000000 ] - [ 0.0003259200000000, 0.0001963000000000, -0.0002035800000000 ] - [ 0.0002446800000000, -0.0001500300000000, -0.0004298200000000 ] - [ 0.0004345000000000, 0.0001700400000000, -0.0003046100000000 ] - [ 0.0007062300000000, 0.0002901500000000, -0.0002462800000000 ] - [ 0.0008356400000000, 0.0004429000000000, 0.0000813200000000 ] - [ -0.0039421700000000, 0.0070073900000000, -0.0106081100000000 ] - [ 0.0002474900000000, -0.0002264100000000, 0.0006790800000000 ] - [ 0.0008872100000000, 0.0007470700000000, 0.0020527700000000 ] - [ 0.0002446800000000, 0.0001500300000000, -0.0004298200000000 ] - [ 0.0003259200000000, -0.0001963000000000, -0.0002035800000000 ] - [ 0.0007062300000000, -0.0002901500000000, -0.0002462800000000 ] - [ 0.0004345000000000, -0.0001700400000000, -0.0003046100000000 ] - [ -0.0039421700000000, -0.0070073900000000, -0.0106081100000000 ] - [ 0.0008356400000000, -0.0004429000000000, 0.0000813200000000 ] - [ 0.0008872100000000, -0.0007470700000000, 0.0020527700000000 ] - [ 0.0002474900000000, 0.0002264100000000, 0.0006790800000000 ] - [ -0.0013414600000000, -0.0008822000000000, -0.0005908800000000 ] - [ -0.0002732900000000, -0.0000079400000000, 0.0000257900000000 ] - [ 0.0005694400000000, 0.0008422800000000, 0.0009748800000000 ] - [ -0.0002609900000000, -0.0000788400000000, 0.0007542300000000 ] - [ 0.0008683100000000, 0.0021404100000000, -0.0079040000000000 ] - [ -0.0007814600000000, 0.0002202900000000, -0.0014867100000000 ] - [ -0.0002570600000000, 0.0001039600000000, 0.0002070400000000 ] - [ -0.0002526400000000, 0.0000683100000000, 0.0000654600000000 ] - [ 0.1410530700000000, 0.0000000000000000, -0.3831220900000000 ] - [ 0.0005710500000000, 0.0000000000000000, -0.0004254800000000 ] - [ -0.0001641000000000, 0.0000000000000000, 0.0009480100000000 ] - [ 0.0006054600000000, 0.0000000000000000, 0.0000298000000000 ] - [ 0.0006031500000000, 0.0000000000000000, -0.0006798200000000 ] - [ 0.0006827600000000, 0.0000000000000000, -0.0001348900000000 ] - [ 0.0006688500000000, 0.0000000000000000, 0.0006020400000000 ] - [ 0.0006195700000000, 0.0000000000000000, 0.0003944300000000 ] - [ -0.0010138400000000, 0.0007843000000000, 0.0008837000000000 ] - [ -0.0010138400000000, -0.0007843000000000, 0.0008837000000000 ] - [ -0.0005429300000000, -0.0001793900000000, 0.0003858100000000 ] - [ -0.0005429300000000, 0.0001793900000000, 0.0003858100000000 ] - [ -0.0006123000000000, 0.0001754700000000, -0.0004031400000000 ] - [ -0.0006123000000000, -0.0001754700000000, -0.0004031400000000 ] - [ -0.0006955000000000, -0.0001924300000000, 0.0001664800000000 ] - [ -0.0006955000000000, 0.0001924300000000, 0.0001664800000000 ] - [ -0.0028331200000000, 0.0000000000000000, -0.0043509500000000 ] - [ -0.0001641600000000, 0.0000000000000000, -0.0000247100000000 ] - [ 0.0056373400000000, 0.0000000000000000, -0.0092600300000000 ] - [ 0.0000923600000000, 0.0000000000000000, 0.0002866300000000 ] - [ 0.0021136500000000, 0.0000000000000000, 0.0005230700000000 ] - [ 0.0000855400000000, 0.0000000000000000, 0.0001379500000000 ] - [ 0.0000147400000000, 0.0000000000000000, -0.0006895200000000 ] - [ 0.0000097400000000, 0.0000000000000000, -0.0006223900000000 ] - [ -0.0008678100000000, 0.0010034500000000, -0.0002809600000000 ] - [ -0.0008678100000000, -0.0010034500000000, -0.0002809600000000 ] - [ 0.0001286000000000, -0.0001646900000000, -0.0006639500000000 ] - [ 0.0001286000000000, 0.0001646900000000, -0.0006639500000000 ] - [ -0.0002437900000000, -0.0001103400000000, 0.0011978200000000 ] - [ -0.0002437900000000, 0.0001103400000000, 0.0011978200000000 ] - [ 0.0001030000000000, 0.0000745900000000, -0.0007001100000000 ] - [ 0.0001030000000000, -0.0000745900000000, -0.0007001100000000 ] - [ -0.1389986700000000, 0.0000000000000000, 0.4302497700000000 ] - [ 0.0001210500000000, 0.0000000000000000, 0.0009779200000000 ] - [ 0.0001123700000000, 0.0000000000000000, -0.0021453600000000 ] - [ 0.0000528000000000, 0.0000000000000000, -0.0003787500000000 ] - [ 0.0007339400000000, 0.0000000000000000, 0.0009875300000000 ] - [ -0.0002650000000000, 0.0000000000000000, 0.0003029500000000 ] - [ -0.0006831500000000, 0.0000000000000000, -0.0007856700000000 ] - [ 0.0000928900000000, 0.0000000000000000, -0.0004174600000000 ] - [ 0.0008415200000000, -0.0059387000000000, 0.0009743700000000 ] - [ 0.0008415200000000, 0.0059387000000000, 0.0009743700000000 ] - [ -0.0003331600000000, 0.0003821100000000, -0.0009069500000000 ] - [ -0.0003331600000000, -0.0003821100000000, -0.0009069500000000 ] - [ -0.0001847600000000, -0.0004780700000000, 0.0000396400000000 ] - [ -0.0001847600000000, 0.0004780700000000, 0.0000396400000000 ] - [ 0.0000295700000000, 0.0004339500000000, 0.0000392400000000 ] - [ 0.0000295700000000, -0.0004339500000000, 0.0000392400000000 ]