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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
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bug in lammps interface #28

Closed moondog7 closed 4 years ago

moondog7 commented 4 years ago

Hi I,m testing last version of lammps interface with a .cif produced from material studio, (testing with UFF force field) but I obtain error

lammps-interface TON_1x1x3_METHANE_B.cif fatal: Not a git repository (or any of the parent directories): .git Molecules found in the framework, separating. Traceback (most recent call last): File "/usr/local/bin/lammps-interface", line 6, in exec(compile(open(file).read(), file, 'exec')) File "/opt/lammps_interface-master/lammps-interface", line 14, in sim.assign_force_fields() File "/opt/lammps_interface-master/lammps_interface/lammps_main.py", line 462, in assign_force_fields atoms = ", ".join([rep.node[j]['element'] for j in rep.nodes()]) File "/opt/lammps_interface-master/lammps_interface/lammps_main.py", line 462, in atoms = ", ".join([rep.node[j]['element'] for j in rep.nodes()]) AttributeError: 'MolecularGraph' object has no attribute 'node'

my cif file is similar to example in directory test. Is it peraphs a bug Could I fix it?

my cif file

data_TON_1x1x3_METHANE _audit_creation_date 2019-12-12 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'P1' _symmetry_Int_Tables_number 1 _symmetry_cellsetting triclinic loop _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 13.8590 _cell_length_b 17.4200 _cell_length_c 15.1140 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_anglegamma 90.0000 loop _atom_site_label _atom_site_type_symbol _atom_site_description _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_charge Si1 Si Si3 0.29510 0.04820 0.07550 0.00000 Si2 Si Si3 0.20550 0.21120 0.04817 0.00000 O3 O O_3_z 0.09230 0.42680 0.23257 0.00000 O4 O O_3_z 0.09420 0.22240 0.06893 0.00000 O5 O O_3_z 0.27120 0.37890 0.22130 0.00000 O6 O O_3_z 0.22880 0.48000 0.00780 0.00000 O7 O O_3_z 0.27050 0.25840 0.11783 0.00000 Si8 Si Si3 0.79510 0.54820 0.07550 0.00000 Si9 Si Si3 0.70550 0.71120 0.04817 0.00000 O10 O O_3_z 0.59230 0.92680 0.23257 0.00000 O11 O O_3_z 0.59420 0.72240 0.06893 0.00000 O12 O O_3_z 0.77120 0.87890 0.22130 0.00000 O13 O O_3_z 0.72880 0.98000 0.00780 0.00000 O14 O O_3_z 0.77050 0.75840 0.11783 0.00000 Si15 Si Si3 0.70490 0.95180 0.24217 0.00000 Si16 Si Si3 0.79450 0.78880 0.21483 0.00000 O17 O O_3_z 0.90770 0.57320 0.06590 0.00000 O18 O O_3_z 0.90580 0.77760 0.23560 0.00000 O19 O O_3_z 0.72880 0.62110 0.05463 0.00000 O20 O O_3_z 0.77120 0.52000 0.17447 0.00000 O21 O O_3_z 0.72950 0.74160 0.28450 0.00000 Si22 Si Si3 0.20490 0.45180 0.24217 0.00000 Si23 Si Si3 0.29450 0.28880 0.21483 0.00000 O24 O O_3_z 0.40770 0.07320 0.06590 0.00000 O25 O O_3_z 0.40580 0.27760 0.23560 0.00000 O26 O O_3_z 0.22880 0.12110 0.05463 0.00000 O27 O O_3_z 0.27120 0.02000 0.17447 0.00000 O28 O O_3_z 0.22950 0.24160 0.28450 0.00000 Si29 Si Si3 0.29510 0.95180 0.24217 0.00000 Si30 Si Si3 0.20550 0.78880 0.21483 0.00000 O31 O O_3_z 0.09230 0.57320 0.06590 0.00000 O32 O O_3_z 0.09420 0.77760 0.23560 0.00000 O33 O O_3_z 0.27120 0.62110 0.05463 0.00000 O34 O O_3_z 0.22880 0.52000 0.17447 0.00000 O35 O O_3_z 0.27050 0.74160 0.28450 0.00000 Si36 Si Si3 0.79510 0.45180 0.24217 0.00000 Si37 Si Si3 0.70550 0.28880 0.21483 0.00000 O38 O O_3_z 0.59230 0.07320 0.06590 0.00000 O39 O O_3_z 0.59420 0.27760 0.23560 0.00000 O40 O O_3_z 0.77120 0.12110 0.05463 0.00000 O41 O O_3_z 0.72880 0.02000 0.17447 0.00000 O42 O O_3_z 0.77050 0.24160 0.28450 0.00000 Si43 Si Si3 0.70490 0.04820 0.07550 0.00000 Si44 Si Si3 0.79450 0.21120 0.04817 0.00000 O45 O O_3_z 0.90770 0.42680 0.23257 0.00000 O46 O O_3_z 0.90580 0.22240 0.06893 0.00000 O47 O O_3_z 0.72880 0.37890 0.22130 0.00000 O48 O O_3_z 0.77120 0.48000 0.00780 0.00000 O49 O O_3_z 0.72950 0.25840 0.11783 0.00000 Si50 Si Si3 0.20490 0.54820 0.07550 0.00000 Si51 Si Si3 0.29450 0.71120 0.04817 0.00000 O52 O O_3_z 0.40770 0.92680 0.23257 0.00000 O53 O O_3_z 0.40580 0.72240 0.06893 0.00000 O54 O O_3_z 0.22880 0.87890 0.22130 0.00000 O55 O O_3_z 0.27120 0.98000 0.00780 0.00000 O56 O O_3_z 0.22950 0.75840 0.11783 0.00000 Si57 Si Si3 0.00000 0.27370 0.08333 0.00000 Si58 Si Si3 0.00000 0.37680 0.24883 0.00000 O59 O O_3_z 0.00000 0.30620 0.18137 0.00000 O60 O O_3_z 0.00000 0.34500 0.01643 0.00000 Si61 Si Si3 0.50000 0.77370 0.08333 0.00000 Si62 Si Si3 0.50000 0.87680 0.24883 0.00000 O63 O O_3_z 0.50000 0.80620 0.18137 0.00000 O64 O O_3_z 0.50000 0.84500 0.01643 0.00000 Si65 Si Si3 0.00000 0.72630 0.25000 0.00000 Si66 Si Si3 0.00000 0.62320 0.08217 0.00000 O67 O O_3_z 0.00000 0.69380 0.01470 0.00000 O68 O O_3_z 0.00000 0.65500 0.18310 0.00000 Si69 Si Si3 0.50000 0.22630 0.25000 0.00000 Si70 Si Si3 0.50000 0.12320 0.08217 0.00000 O71 O O_3_z 0.50000 0.19380 0.01470 0.00000 O72 O O_3_z 0.50000 0.15500 0.18310 0.00000 Si73 Si Si3 0.29510 0.04820 0.40883 0.00000 Si74 Si Si3 0.20550 0.21120 0.38150 0.00000 O75 O O_3_z 0.09230 0.42680 0.56590 0.00000 O76 O O_3_z 0.09420 0.22240 0.40227 0.00000 O77 O O_3_z 0.27120 0.37890 0.55463 0.00000 O78 O O_3_z 0.22880 0.48000 0.34113 0.00000 O79 O O_3_z 0.27050 0.25840 0.45117 0.00000 Si80 Si Si3 0.79510 0.54820 0.40883 0.00000 Si81 Si Si3 0.70550 0.71120 0.38150 0.00000 O82 O O_3_z 0.59230 0.92680 0.56590 0.00000 O83 O O_3_z 0.59420 0.72240 0.40227 0.00000 O84 O O_3_z 0.77120 0.87890 0.55463 0.00000 O85 O O_3_z 0.72880 0.98000 0.34113 0.00000 O86 O O_3_z 0.77050 0.75840 0.45117 0.00000 Si87 Si Si3 0.70490 0.95180 0.57550 0.00000 Si88 Si Si3 0.79450 0.78880 0.54817 0.00000 O89 O O_3_z 0.90770 0.57320 0.39923 0.00000 O90 O O_3_z 0.90580 0.77760 0.56893 0.00000 O91 O O_3_z 0.72880 0.62110 0.38797 0.00000 O92 O O_3_z 0.77120 0.52000 0.50780 0.00000 O93 O O_3_z 0.72950 0.74160 0.61783 0.00000 Si94 Si Si3 0.20490 0.45180 0.57550 0.00000 Si95 Si Si3 0.29450 0.28880 0.54817 0.00000 O96 O O_3_z 0.40770 0.07320 0.39923 0.00000 O97 O O_3_z 0.40580 0.27760 0.56893 0.00000 O98 O O_3_z 0.22880 0.12110 0.38797 0.00000 O99 O O_3_z 0.27120 0.02000 0.50780 0.00000 O100 O O_3_z 0.22950 0.24160 0.61783 0.00000 Si101 Si Si3 0.29510 0.95180 0.57550 0.00000 Si102 Si Si3 0.20550 0.78880 0.54817 0.00000 O103 O O_3_z 0.09230 0.57320 0.39923 0.00000 O104 O O_3_z 0.09420 0.77760 0.56893 0.00000 O105 O O_3_z 0.27120 0.62110 0.38797 0.00000 O106 O O_3_z 0.22880 0.52000 0.50780 0.00000 O107 O O_3_z 0.27050 0.74160 0.61783 0.00000 Si108 Si Si3 0.79510 0.45180 0.57550 0.00000 Si109 Si Si3 0.70550 0.28880 0.54817 0.00000 O110 O O_3_z 0.59230 0.07320 0.39923 0.00000 O111 O O_3_z 0.59420 0.27760 0.56893 0.00000 O112 O O_3_z 0.77120 0.12110 0.38797 0.00000 O113 O O_3_z 0.72880 0.02000 0.50780 0.00000 O114 O O_3_z 0.77050 0.24160 0.61783 0.00000 Si115 Si Si3 0.70490 0.04820 0.40883 0.00000 Si116 Si Si3 0.79450 0.21120 0.38150 0.00000 O117 O O_3_z 0.90770 0.42680 0.56590 0.00000 O118 O O_3_z 0.90580 0.22240 0.40227 0.00000 O119 O O_3_z 0.72880 0.37890 0.55463 0.00000 O120 O O_3_z 0.77120 0.48000 0.34113 0.00000 O121 O O_3_z 0.72950 0.25840 0.45117 0.00000 Si122 Si Si3 0.20490 0.54820 0.40883 0.00000 Si123 Si Si3 0.29450 0.71120 0.38150 0.00000 O124 O O_3_z 0.40770 0.92680 0.56590 0.00000 O125 O O_3_z 0.40580 0.72240 0.40227 0.00000 O126 O O_3_z 0.22880 0.87890 0.55463 0.00000 O127 O O_3_z 0.27120 0.98000 0.34113 0.00000 O128 O O_3_z 0.22950 0.75840 0.45117 0.00000 Si129 Si Si3 0.00000 0.27370 0.41667 0.00000 Si130 Si Si3 0.00000 0.37680 0.58217 0.00000 O131 O O_3_z 0.00000 0.30620 0.51470 0.00000 O132 O O_3_z 0.00000 0.34500 0.34977 0.00000 Si133 Si Si3 0.50000 0.77370 0.41667 0.00000 Si134 Si Si3 0.50000 0.87680 0.58217 0.00000 O135 O O_3_z 0.50000 0.80620 0.51470 0.00000 O136 O O_3_z 0.50000 0.84500 0.34977 0.00000 Si137 Si Si3 0.00000 0.72630 0.58333 0.00000 Si138 Si Si3 0.00000 0.62320 0.41550 0.00000 O139 O O_3_z 0.00000 0.69380 0.34803 0.00000 O140 O O_3_z 0.00000 0.65500 0.51643 0.00000 Si141 Si Si3 0.50000 0.22630 0.58333 0.00000 Si142 Si Si3 0.50000 0.12320 0.41550 0.00000 O143 O O_3_z 0.50000 0.19380 0.34803 0.00000 O144 O O_3_z 0.50000 0.15500 0.51643 0.00000 Si145 Si Si3 0.29510 0.04820 0.74217 0.00000 Si146 Si Si3 0.20550 0.21120 0.71483 0.00000 O147 O O_3_z 0.09230 0.42680 0.89923 0.00000 O148 O O_3_z 0.09420 0.22240 0.73560 0.00000 O149 O O_3_z 0.27120 0.37890 0.88797 0.00000 O150 O O_3_z 0.22880 0.48000 0.67447 0.00000 O151 O O_3_z 0.27050 0.25840 0.78450 0.00000 Si152 Si Si3 0.79510 0.54820 0.74217 0.00000 Si153 Si Si3 0.70550 0.71120 0.71483 0.00000 O154 O O_3_z 0.59230 0.92680 0.89923 0.00000 O155 O O_3_z 0.59420 0.72240 0.73560 0.00000 O156 O O_3_z 0.77120 0.87890 0.88797 0.00000 O157 O O_3_z 0.72880 0.98000 0.67447 0.00000 O158 O O_3_z 0.77050 0.75840 0.78450 0.00000 Si159 Si Si3 0.70490 0.95180 0.90883 0.00000 Si160 Si Si3 0.79450 0.78880 0.88150 0.00000 O161 O O_3_z 0.90770 0.57320 0.73257 0.00000 O162 O O_3_z 0.90580 0.77760 0.90227 0.00000 O163 O O_3_z 0.72880 0.62110 0.72130 0.00000 O164 O O_3_z 0.77120 0.52000 0.84113 0.00000 O165 O O_3_z 0.72950 0.74160 0.95117 0.00000 Si166 Si Si3 0.20490 0.45180 0.90883 0.00000 Si167 Si Si3 0.29450 0.28880 0.88150 0.00000 O168 O O_3_z 0.40770 0.07320 0.73257 0.00000 O169 O O_3_z 0.40580 0.27760 0.90227 0.00000 O170 O O_3_z 0.22880 0.12110 0.72130 0.00000 O171 O O_3_z 0.27120 0.02000 0.84113 0.00000 O172 O O_3_z 0.22950 0.24160 0.95117 0.00000 Si173 Si Si3 0.29510 0.95180 0.90883 0.00000 Si174 Si Si3 0.20550 0.78880 0.88150 0.00000 O175 O O_3_z 0.09230 0.57320 0.73257 0.00000 O176 O O_3_z 0.09420 0.77760 0.90227 0.00000 O177 O O_3_z 0.27120 0.62110 0.72130 0.00000 O178 O O_3_z 0.22880 0.52000 0.84113 0.00000 O179 O O_3_z 0.27050 0.74160 0.95117 0.00000 Si180 Si Si3 0.79510 0.45180 0.90883 0.00000 Si181 Si Si3 0.70550 0.28880 0.88150 0.00000 O182 O O_3_z 0.59230 0.07320 0.73257 0.00000 O183 O O_3_z 0.59420 0.27760 0.90227 0.00000 O184 O O_3_z 0.77120 0.12110 0.72130 0.00000 O185 O O_3_z 0.72880 0.02000 0.84113 0.00000 O186 O O_3_z 0.77050 0.24160 0.95117 0.00000 Si187 Si Si3 0.70490 0.04820 0.74217 0.00000 Si188 Si Si3 0.79450 0.21120 0.71483 0.00000 O189 O O_3_z 0.90770 0.42680 0.89923 0.00000 O190 O O_3_z 0.90580 0.22240 0.73560 0.00000 O191 O O_3_z 0.72880 0.37890 0.88797 0.00000 O192 O O_3_z 0.77120 0.48000 0.67447 0.00000 O193 O O_3_z 0.72950 0.25840 0.78450 0.00000 Si194 Si Si3 0.20490 0.54820 0.74217 0.00000 Si195 Si Si3 0.29450 0.71120 0.71483 0.00000 O196 O O_3_z 0.40770 0.92680 0.89923 0.00000 O197 O O_3_z 0.40580 0.72240 0.73560 0.00000 O198 O O_3_z 0.22880 0.87890 0.88797 0.00000 O199 O O_3_z 0.27120 0.98000 0.67447 0.00000 O200 O O_3_z 0.22950 0.75840 0.78450 0.00000 Si201 Si Si3 0.00000 0.27370 0.75000 0.00000 Si202 Si Si3 0.00000 0.37680 0.91550 0.00000 O203 O O_3_z 0.00000 0.30620 0.84803 0.00000 O204 O O_3_z 0.00000 0.34500 0.68310 0.00000 Si205 Si Si3 0.50000 0.77370 0.75000 0.00000 Si206 Si Si3 0.50000 0.87680 0.91550 0.00000 O207 O O_3_z 0.50000 0.80620 0.84803 0.00000 O208 O O_3_z 0.50000 0.84500 0.68310 0.00000 Si209 Si Si3 0.00000 0.72630 0.91667 0.00000 Si210 Si Si3 0.00000 0.62320 0.74883 0.00000 O211 O O_3_z 0.00000 0.69380 0.68137 0.00000 O212 O O_3_z 0.00000 0.65500 0.84977 0.00000 Si213 Si Si3 0.50000 0.22630 0.91667 0.00000 Si214 Si Si3 0.50000 0.12320 0.74883 0.00000 O215 O O_3_z 0.50000 0.19380 0.68137 0.00000 O216 O O_3_z 0.50000 0.15500 0.84977 0.00000 C217 C C3 0.48755 0.50164 0.47804 0.00000 H218 H H 0.56691 0.50164 0.47804 0.00000 H219 H H 0.46110 0.55857 0.49807 0.00000 H220 H H 0.46110 0.45812 0.52484 0.00000 H221 H H 0.46110 0.48823 0.41120 0.00000 loop _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _ccdc_geom_bond_type Si1 O26 1.599 . S Si1 O27 1.609 . S Si1 O24 1.627 . S Si1 O55 1.603 1_545 S Si2 O4 1.586 . S Si2 O7 1.611 . S Si2 O26 1.605 . S Si2 O172 1.594 1_554 S O3 Si58 1.567 . S O3 Si22 1.627 . S O4 Si57 1.597 . S O5 Si22 1.599 . S O5 Si23 1.605 . S O6 Si50 1.603 . S O6 Si166 1.609 1_554 S O7 Si23 1.594 . S Si8 O19 1.599 . S Si8 O20 1.609 . S Si8 O17 1.627 . S Si8 O48 1.603 . S Si9 O11 1.586 . S Si9 O14 1.611 . S Si9 O19 1.605 . S Si9 O165 1.594 1_554 S O10 Si62 1.567 . S O10 Si15 1.627 . S O11 Si61 1.597 . S O12 Si15 1.599 . S O12 Si16 1.605 . S O13 Si159 1.609 1_554 S O13 Si43 1.603 1_565 S O14 Si16 1.594 . S Si15 O85 1.609 . S Si15 O41 1.603 1_565 S Si16 O18 1.586 . S Si16 O21 1.611 . S O17 Si66 1.567 1_655 S O18 Si65 1.597 1_655 S O20 Si36 1.603 . S O21 Si81 1.594 . S Si22 O78 1.609 . S Si22 O34 1.603 . S Si23 O25 1.586 . S Si23 O28 1.611 . S O24 Si70 1.567 . S O25 Si69 1.597 . S O27 Si29 1.603 1_545 S O28 Si74 1.594 . S Si29 O54 1.599 . S Si29 O127 1.609 . S Si29 O52 1.627 . S Si29 O27 1.603 1_565 S Si30 O32 1.586 . S Si30 O35 1.611 . S Si30 O54 1.605 . S Si30 O56 1.594 . S O31 Si66 1.567 . S O31 Si50 1.627 . S O32 Si65 1.597 . S O33 Si50 1.599 . S O33 Si51 1.605 . S O34 Si50 1.609 . S O35 Si123 1.594 . S Si36 O47 1.599 . S Si36 O120 1.609 . S Si36 O45 1.627 . S Si37 O39 1.586 . S Si37 O42 1.611 . S Si37 O47 1.605 . S Si37 O49 1.594 . S O38 Si70 1.567 . S O38 Si43 1.627 . S O39 Si69 1.597 . S O40 Si43 1.599 . S O40 Si44 1.605 . S O41 Si43 1.609 . S O41 Si15 1.603 1_545 S O42 Si116 1.594 . S Si43 O13 1.603 1_545 S Si44 O46 1.586 . S Si44 O49 1.611 . S Si44 O186 1.594 1_554 S O45 Si58 1.567 1_655 S O46 Si57 1.597 1_655 S O48 Si180 1.609 1_554 S Si51 O53 1.586 . S Si51 O56 1.611 . S Si51 O179 1.594 1_554 S O52 Si62 1.567 . S O53 Si61 1.597 . S O55 Si1 1.603 1_565 S O55 Si173 1.609 1_554 S Si57 O59 1.586 . S Si57 O60 1.602 . S Si57 O46 1.597 1_455 S Si58 O59 1.598 . S Si58 O132 1.623 . S Si58 O45 1.567 1_455 S O60 Si202 1.623 1_554 S Si61 O63 1.586 . S Si61 O64 1.602 . S Si62 O63 1.598 . S Si62 O136 1.623 . S O64 Si206 1.623 1_554 S Si65 O139 1.586 . S Si65 O68 1.602 . S Si65 O18 1.597 1_455 S Si66 O67 1.598 . S Si66 O68 1.623 . S Si66 O17 1.567 1_455 S O67 Si209 1.586 1_554 S Si69 O143 1.586 . S Si69 O72 1.602 . S Si70 O71 1.598 . S Si70 O72 1.623 . S O71 Si213 1.586 1_554 S Si73 O98 1.599 . S Si73 O99 1.609 . S Si73 O96 1.627 . S Si73 O127 1.603 1_545 S Si74 O76 1.586 . S Si74 O79 1.611 . S Si74 O98 1.605 . S O75 Si130 1.567 . S O75 Si94 1.627 . S O76 Si129 1.597 . S O77 Si94 1.599 . S O77 Si95 1.605 . S O78 Si122 1.603 . S O79 Si95 1.594 . S Si80 O91 1.599 . S Si80 O92 1.609 . S Si80 O89 1.627 . S Si80 O120 1.603 . S Si81 O83 1.586 . S Si81 O86 1.611 . S Si81 O91 1.605 . S O82 Si134 1.567 . S O82 Si87 1.627 . S O83 Si133 1.597 . S O84 Si87 1.599 . S O84 Si88 1.605 . S O85 Si115 1.603 1_565 S O86 Si88 1.594 . S Si87 O157 1.609 . S Si87 O113 1.603 1_565 S Si88 O90 1.586 . S Si88 O93 1.611 . S O89 Si138 1.567 1_655 S O90 Si137 1.597 1_655 S O92 Si108 1.603 . S O93 Si153 1.594 . S Si94 O150 1.609 . S Si94 O106 1.603 . S Si95 O97 1.586 . S Si95 O100 1.611 . S O96 Si142 1.567 . S O97 Si141 1.597 . S O99 Si101 1.603 1_545 S O100 Si146 1.594 . S Si101 O126 1.599 . S Si101 O199 1.609 . S Si101 O124 1.627 . S Si101 O99 1.603 1_565 S Si102 O104 1.586 . S Si102 O107 1.611 . S Si102 O126 1.605 . S Si102 O128 1.594 . S O103 Si138 1.567 . S O103 Si122 1.627 . S O104 Si137 1.597 . S O105 Si122 1.599 . S O105 Si123 1.605 . S O106 Si122 1.609 . S O107 Si195 1.594 . S Si108 O119 1.599 . S Si108 O192 1.609 . S Si108 O117 1.627 . S Si109 O111 1.586 . S Si109 O114 1.611 . S Si109 O119 1.605 . S Si109 O121 1.594 . S O110 Si142 1.567 . S O110 Si115 1.627 . S O111 Si141 1.597 . S O112 Si115 1.599 . S O112 Si116 1.605 . S O113 Si115 1.609 . S O113 Si87 1.603 1_545 S O114 Si188 1.594 . S Si115 O85 1.603 1_545 S Si116 O118 1.586 . S Si116 O121 1.611 . S O117 Si130 1.567 1_655 S O118 Si129 1.597 1_655 S Si123 O125 1.586 . S Si123 O128 1.611 . S O124 Si134 1.567 . S O125 Si133 1.597 . S O127 Si73 1.603 1_565 S Si129 O131 1.586 . S Si129 O132 1.602 . S Si129 O118 1.597 1_455 S Si130 O131 1.598 . S Si130 O204 1.623 . S Si130 O117 1.567 1_455 S Si133 O135 1.586 . S Si133 O136 1.602 . S Si134 O135 1.598 . S Si134 O208 1.623 . S Si137 O211 1.586 . S Si137 O140 1.602 . S Si137 O90 1.597 1_455 S Si138 O139 1.598 . S Si138 O140 1.623 . S Si138 O89 1.567 1_455 S Si141 O215 1.586 . S Si141 O144 1.602 . S Si142 O143 1.598 . S Si142 O144 1.623 . S Si145 O170 1.599 . S Si145 O171 1.609 . S Si145 O168 1.627 . S Si145 O199 1.603 1_545 S Si146 O148 1.586 . S Si146 O151 1.611 . S Si146 O170 1.605 . S O147 Si202 1.567 . S O147 Si166 1.627 . S O148 Si201 1.597 . S O149 Si166 1.599 . S O149 Si167 1.605 . S O150 Si194 1.603 . S O151 Si167 1.594 . S Si152 O163 1.599 . S Si152 O164 1.609 . S Si152 O161 1.627 . S Si152 O192 1.603 . S Si153 O155 1.586 . S Si153 O158 1.611 . S Si153 O163 1.605 . S O154 Si206 1.567 . S O154 Si159 1.627 . S O155 Si205 1.597 . S O156 Si159 1.599 . S O156 Si160 1.605 . S O157 Si187 1.603 1_565 S O158 Si160 1.594 . S Si159 O13 1.609 1_556 S Si159 O185 1.603 1_565 S Si160 O162 1.586 . S Si160 O165 1.611 . S O161 Si210 1.567 1_655 S O162 Si209 1.597 1_655 S O164 Si180 1.603 . S O165 Si9 1.594 1_556 S Si166 O178 1.603 . S Si166 O6 1.609 1_556 S Si167 O169 1.586 . S Si167 O172 1.611 . S O168 Si214 1.567 . S O169 Si213 1.597 . S O171 Si173 1.603 1_545 S O172 Si2 1.594 1_556 S Si173 O198 1.599 . S Si173 O196 1.627 . S Si173 O55 1.609 1_556 S Si173 O171 1.603 1_565 S Si174 O176 1.586 . S Si174 O179 1.611 . S Si174 O198 1.605 . S Si174 O200 1.594 . S O175 Si210 1.567 . S O175 Si194 1.627 . S O176 Si209 1.597 . S O177 Si194 1.599 . S O177 Si195 1.605 . S O178 Si194 1.609 . S O179 Si51 1.594 1_556 S Si180 O191 1.599 . S Si180 O189 1.627 . S Si180 O48 1.609 1_556 S Si181 O183 1.586 . S Si181 O186 1.611 . S Si181 O191 1.605 . S Si181 O193 1.594 . S O182 Si214 1.567 . S O182 Si187 1.627 . S O183 Si213 1.597 . S O184 Si187 1.599 . S O184 Si188 1.605 . S O185 Si187 1.609 . S O185 Si159 1.603 1_545 S O186 Si44 1.594 1_556 S Si187 O157 1.603 1_545 S Si188 O190 1.586 . S Si188 O193 1.611 . S O189 Si202 1.567 1_655 S O190 Si201 1.597 1_655 S Si195 O197 1.586 . S Si195 O200 1.611 . S O196 Si206 1.567 . S O197 Si205 1.597 . S O199 Si145 1.603 1_565 S Si201 O203 1.586 . S Si201 O204 1.602 . S Si201 O190 1.597 1_455 S Si202 O203 1.598 . S Si202 O60 1.623 1_556 S Si202 O189 1.567 1_455 S Si205 O207 1.586 . S Si205 O208 1.602 . S Si206 O207 1.598 . S Si206 O64 1.623 1_556 S Si209 O212 1.602 . S Si209 O67 1.586 1_556 S Si209 O162 1.597 1_455 S Si210 O211 1.598 . S Si210 O212 1.623 . S Si210 O161 1.567 1_455 S Si213 O216 1.602 . S Si213 O71 1.586 1_556 S Si214 O215 1.598 . S Si214 O216 1.623 . S C217 H218 1.100 . S C217 H219 1.100 . S C217 H220 1.100 . S C217 H221 1.100 . S