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TOTOPOL

The TOTOPOL analysis program was run in the background, the results are shown below and can be downloaded from the RPT (report) file.

12_1_1   RPT file

********************************************************* ********************************************************* ** ** ** ##### ### ##### ### ### ### # ** ** # # # # # # # # # # # ** ** # # # # # # ### # # # ** ** # ### # ### # ### #### ** ** ** ********************************************************* ********************************************************* ********************* v1.92 ********************* ********************* 17 Jul 2017 ********************* ********************* Mike Treacy ********************* ********************************************************* ********************************************************* Working on CIF file "public/tmp/tmp_12_1_1_F2Nz38.cif" Examining "tmp_12_1_1_F2Nz38" There are 8 T-atoms per unit cell There are 16 O-atoms per unit cell Framework density = 17.95 T-atoms per nm^3 Material density = 1.791 grams per cm^3 (excluding extra-framework material) ------------------------------------------------------------------- -------------------------- T-O Analysis --------------------------- ------------------------------------------------------------------- [Si] Ideal SiO distance = 1.610 Angstrom T1 -- O1 = 1.6157 Angstrom T1 -- O2 = 1.6210 Angstrom T1 -- O3 = 1.6157 Angstrom T1 -- O4 = 1.6210 Angstrom mean = 1.6183 Angstrom t1 = 0.005322 (0.0 is a perfect SiO4 tetrahedron) t2 = 0.001233 (0.0 is a perfect tetrahedron) T-O SUMMARY Range = 1.6157 A <--> 1.6210 A Mean = 1.6183 A StdDev = 0.0027 A t1 Range = 0.0053 <-- 0.0053 --> 0.0053 t2 Range = 0.0012 <-- 0.0012 --> 0.0012 ------------------------------------------------------------------- ------------------------- O-T-O Analysis -------------------------- ------------------------------------------------------------------- O1 -- T1 -- O2 = 109.436 deg; O1 -- O2 = 2.6422 A O1 -- T1 -- O3 = 109.485 deg; O1 -- O3 = 2.6387 A O1 -- T1 -- O4 = 109.596 deg; O1 -- O4 = 2.6448 A O2 -- T1 -- O3 = 109.343 deg; O2 -- O3 = 2.6407 A O2 -- T1 -- O4 = 109.560 deg; O2 -- O4 = 2.6485 A O3 -- T1 -- O4 = 109.406 deg; O3 -- O4 = 2.6417 A 109.343 deg <-- 109.471 deg --> 109.596 deg O-T-O SUMMARY Range = 109.3432 deg <--> 109.5959 deg Mean = 109.4712 deg StdDev = 0.0889 deg O--O SUMMARY Range = 2.6387 A <--> 2.6485 A Mean = 2.6428 A StdDev = 0.0032 A ------------------------------------------------------------------- ------------------------- T-T-T Analysis -------------------------- ------------------------------------------------------------------- T1 - O1 - T1 - O2 - T1 = 111.237 deg; T1 -- T1 5.1793 A T1 - O1 - T1 - O3 - T1 = 90.000 deg; T1 -- T1 4.4392 A T1 - O1 - T1 - O4 - T1 = 110.229 deg; T1 -- T1 5.3009 A T1 - O2 - T1 - O3 - T1 = 90.000 deg; T1 -- T1 4.3051 A T1 - O2 - T1 - O4 - T1 = 124.361 deg; T1 -- T1 5.5506 A T1 - O3 - T1 - O4 - T1 = 125.244 deg; T1 -- T1 5.5737 A T-T-T SUMMARY Range = 90.0000 deg <--> 125.2435 deg Mean = 108.5117 deg StdDev = 14.6073 deg T--T SUMMARY Range = 4.3051 A <--> 5.5737 A Mean = 5.0581 A StdDev = 0.5162 A ------------------------------------------------------------------- ------------------------- T-O-T Analysis -------------------------- ------------------------------------------------------------------- T1 -- O1 -- T1 = 177.590 deg ; T1 -- T1 3.2307 A T1 -- O2 -- T1 = 139.723 deg ; T1 -- T1 3.0437 A T1 -- O3 -- T1 = 180.000 deg ; T1 -- T1 3.2315 A T1 -- O4 -- T1 = 139.798 deg ; T1 -- T1 3.0445 A T-O-T SUMMARY Range = 139.7232 deg <--> 180.0000 deg Mean = 159.2779 deg StdDev = 19.8485 deg T--T SUMMARY Range = 3.0437 A <--> 3.2315 A Mean = 3.1376 A StdDev = 0.0950 A ------------------------------------------------------------------- ---------------------- Topological Analysis ----------------------- ------------------------------------------------------------------- Atom [1] (Si): multiplicity = 8 Coordination Sequence = 1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 544 TD10 = 833 Circuit symbol = 4.6.4.6.6_{2}.8_{6} Weight = 25 Vertex symbol = 4.6.4.6.6.8_{2} Weight = 23 <TD10> = 833.000 Average ring size = 5.6000 Result code = 4. ------------------------------------------------------------------- ------------------- Looking up known typecodes -------------------- ------------------------------------------------------------------- Sequence T1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 544 partial match with ABW a full match with ABW (A ~ at the end of the code, marks a non-Atlas confirmed code.) There was 1 matched framework ------------------------------------------------------------------- ------------------------------------------------------------------- A summary has been written to file "public/tmp/tmp_12_1_1_F2Nz38.rpt" TOTOPOL (v1.92, 17 Jul 2017) has finished, with result code = 4. ------------------------------------------------------------------- -------------------------------------------------------------------

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CIF file

# This CIF file was created by TO_anneal version 1.007 data_12_1_1_bgbmin.cif # energy = 0.017867 #FD = 17.95 T-atoms/1000 Angstroms^3 _cell_length_a 9.9241 _cell_length_b 9.8185 _cell_length_c 5.1793 _cell_angle_alpha 90.0000 _cell_angle_beta 62.0202 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si Si1 0.10096 0.15504 0.17017 O O_11_1 0.00000 0.15850 1.00000 O O_11_2 0.00000 0.21188 0.50000 O O_11_3 0.25000 0.25000 1.00000 O O_11_4 0.15396 0.00000 0.18191 _iza_sc_Energy_eV_TO2 = 0.017867 _iza_sc_FrameworkDensity = 17.950102 _iza_sc_avgTD10 = 833.000 loop_ _iza_sc_CoordinationSequence 1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 loop_ _iza_sc_VertexSymbols 4.6.4.6.6.8_{2} #MMJT_TO_anneal_parms 11 9.924078887 9.818481716 5.179313422 1.082456803 0.100957074 0.155040885 0.170173915 0.158501420 0.211880042 0.153960944 0.181914868 0.017867296 # Graph Descriptor # 12 # 1 # 0 # 4 # 0 3 0 # 0 4 0 # 0 15 0 # 0 18 0