HOME

DATA

CONFIRMED DATA

IZA DATA

SAVED

SEARCH

ADV SEARCH

UPLOAD CIF

*NEW LAYERED*

*NEW CONFIRMED LAYERED*

*NEW LAYERED SAVED*

*NEW LAYERED SEARCH*

ABOUT

LOGOUT

---

TOTOPOL

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

74_3_1981752   RPT file

********************************************************* ********************************************************* ** ** ** ##### ### ##### ### ### ### # ** ** # # # # # # # # # # # ** ** # # # # # # ### # # # ** ** # ### # ### # ### #### ** ** ** ********************************************************* ********************************************************* ********************* v1.92 ********************* ********************* 17 Jul 2017 ********************* ********************* Mike Treacy ********************* ********************************************************* ********************************************************* Working on CIF file "public/tmp/tmp_74_3_1981752_uXknr4.cif" Examining "tmp_74_3_1981752_uXknr4" There are 40 T-atoms per unit cell There are 80 O-atoms per unit cell Framework density = 31.70 T-atoms per nm^3 Material density = 3.163 grams per cm^3 (excluding extra-framework material) ------------------------------------------------------------------- -------------------------- T-O Analysis --------------------------- ------------------------------------------------------------------- [Si] Ideal SiO distance = 1.610 Angstrom T1 -- O3 = 1.6303 Angstrom T1 -- O4 = 1.6326 Angstrom T1 -- O1 = 1.6432 Angstrom T1 -- O2 = 1.6582 Angstrom mean = 1.6411 Angstrom t1 = 0.122269 (0.0 is a perfect SiO4 tetrahedron) t2 = 0.078521 (0.0 is a perfect tetrahedron) [Si] Ideal SiO distance = 1.610 Angstrom T2 -- O3 = 1.6394 Angstrom T2 -- O5 = 1.6138 Angstrom T2 -- O6 = 1.5987 Angstrom T2 -- O7 = 1.7121 Angstrom mean = 1.6410 Angstrom t1 = 0.054729 (0.0 is a perfect SiO4 tetrahedron) t2 = 0.048263 (0.0 is a perfect tetrahedron) [Si] Ideal SiO distance = 1.610 Angstrom T3 -- O7 = 1.6628 Angstrom T3 -- O7 = 1.6628 Angstrom T3 -- O4 = 1.6514 Angstrom T3 -- O4 = 1.6514 Angstrom mean = 1.6571 Angstrom t1 = 0.057268 (0.0 is a perfect SiO4 tetrahedron) t2 = 0.044598 (0.0 is a perfect tetrahedron) T-O SUMMARY Range = 1.5987 A <--> 1.7121 A Mean = 1.6442 A StdDev = 0.0293 A t1 Range = 0.0547 <-- 0.0781 --> 0.1223 t2 Range = 0.0446 <-- 0.0571 --> 0.0785 ------------------------------------------------------------------- ------------------------- O-T-O Analysis -------------------------- ------------------------------------------------------------------- O3 -- T1 -- O4 = 73.790 deg; O3 -- O4 = 1.9589 A O3 -- T1 -- O1 = 102.366 deg; O3 -- O1 = 2.5505 A O3 -- T1 -- O2 = 98.521 deg; O3 -- O2 = 2.4917 A O4 -- T1 -- O1 = 119.275 deg; O4 -- O1 = 2.8265 A O4 -- T1 -- O2 = 123.012 deg; O4 -- O2 = 2.8922 A O1 -- T1 -- O2 = 117.530 deg; O1 -- O2 = 2.8229 A 73.790 deg <-- 105.749 deg --> 123.012 deg O3 -- T2 -- O5 = 104.934 deg; O3 -- O5 = 2.5799 A O3 -- T2 -- O6 = 102.359 deg; O3 -- O6 = 2.5230 A O3 -- T2 -- O7 = 123.238 deg; O3 -- O7 = 2.9489 A O5 -- T2 -- O6 = 109.849 deg; O5 -- O6 = 2.6291 A O5 -- T2 -- O7 = 109.563 deg; O5 -- O7 = 2.7176 A O6 -- T2 -- O7 = 106.325 deg; O6 -- O7 = 2.6506 A 102.359 deg <-- 109.378 deg --> 123.238 deg O7 -- T3 -- O7 = 114.162 deg; O7 -- O7 = 2.7917 A O7 -- T3 -- O4 = 117.498 deg; O7 -- O4 = 2.8334 A O7 -- T3 -- O4 = 105.120 deg; O7 -- O4 = 2.6315 A O7 -- T3 -- O4 = 105.120 deg; O7 -- O4 = 2.6315 A O7 -- T3 -- O4 = 117.498 deg; O7 -- O4 = 2.8334 A O4 -- T3 -- O4 = 96.669 deg; O4 -- O4 = 2.4674 A 96.669 deg <-- 109.344 deg --> 117.498 deg O-T-O SUMMARY Range = 73.7903 deg <--> 123.2383 deg Mean = 107.8317 deg StdDev = 11.7365 deg O--O SUMMARY Range = 1.9589 A <--> 2.9489 A Mean = 2.6503 A StdDev = 0.2245 A ------------------------------------------------------------------- ------------------------- T-T-T Analysis -------------------------- ------------------------------------------------------------------- ------------------------------------------------------------------- ------------------------- T-O-T Analysis -------------------------- ------------------------------------------------------------------- T1 -- O1 -- T1 = 144.577 deg ; T1 -- T1 3.1306 A T1 -- O2 -- T1 = 127.254 deg ; T1 -- T1 2.9713 A T1 -- O3 -- T2 = 168.193 deg ; T1 -- T2 3.2524 A T1 -- O4 -- T3 = 157.731 deg ; T1 -- T3 3.2222 A T2 -- O5 -- T2 = 118.456 deg ; T2 -- T2 2.7731 A T2 -- O6 -- T2 = 141.923 deg ; T2 -- T2 3.0225 A T2 -- O7 -- T3 = 156.966 deg ; T2 -- T3 3.3069 A T-O-T SUMMARY Range = 118.4562 deg <--> 168.1929 deg Mean = 145.0144 deg StdDev = 16.4282 deg T--T SUMMARY Range = 2.7731 A <--> 3.3069 A Mean = 3.0970 A StdDev = 0.1745 A ------------------------------------------------------------------- ------------------------ *** WARNINGS *** ------------------------- ------------------------------------------------------------------- SOME OXYGEN ATOMS ARE TOO CLOSE TO EACH OTHER O3 -- O4 = 1.9589 A T-T-T analysis was not conducted. SOME T-ATOM DISTANCES ARE OUTSIDE THE NORMAL RANGE T1 has 6 neighboring T-atoms within 3.50 A, but only 4 bridging O-atoms T1 -- T1 = 3.1306 Angstrom T1 -- T2 = 3.2524 Angstrom T1 -- T3 = 3.2222 Angstrom T1 -- T1 = 2.9713 Angstrom T1 -- T2 = 3.2001 Angstrom T1 -- T3 = 3.2222 Angstrom T2 has 6 neighboring T-atoms within 3.50 A, but only 4 bridging O-atoms T2 -- T1 = 3.2524 Angstrom T2 -- T2 = 2.7731 Angstrom T2 -- T3 = 3.3069 Angstrom T2 -- T3 = 3.3323 Angstrom T2 -- T2 = 3.0225 Angstrom T2 -- T1 = 3.2001 Angstrom T3 has 10 neighboring T-atoms within 3.50 A, but only 4 bridging O-atoms T3 -- T1 = 3.2222 Angstrom T3 -- T2 = 3.3069 Angstrom T3 -- T2 = 3.3069 Angstrom T3 -- T3 = 3.2212 Angstrom T3 -- T1 = 3.2222 Angstrom T3 -- T2 = 3.3323 Angstrom T3 -- T1 = 3.2222 Angstrom T3 -- T2 = 3.3323 Angstrom T3 -- T1 = 3.2222 Angstrom T3 -- T3 = 3.2212 Angstrom ------------------------------------------------------------------- ---------------------- Topological Analysis ----------------------- ------------------------------------------------------------------- Atom [1] (Si): multiplicity = 16 Coordination Sequence = 1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 515 TD10 = 787 Circuit symbol = 4.6.4.6.4.6 Weight = 16 Vertex symbol = 4.6.4.6.4.6 Weight = 16 Atom [2] (Si): multiplicity = 16 Coordination Sequence = 1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 515 TD10 = 787 Circuit symbol = 4.6.4.6.4.6 Weight = 16 Vertex symbol = 4.6.4.6.4.6 Weight = 16 Atom [3] (Si): multiplicity = 8 Coordination Sequence = 1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458 510 TD10 = 787 Circuit symbol = 6.6.6_{2}.6_{2}.10_{8}.10_{8} Weight = 31 Vertex symbol = 6.6.6_{2}.6_{2}.12_{8}.12_{8} Weight = 41 <TD10> = 787.000 Average ring size = 6.2727 Result code = -4. ------------------------------------------------------------------- ------------------- Looking up known typecodes -------------------- ------------------------------------------------------------------- Sequence T1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 515 partial match with ASV Sequence T2 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458 510 partial match with ASV a full match with ASV (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_74_3_1981752_uXknr4.rpt" TOTOPOL (v1.92, 17 Jul 2017) has finished, with result code = -4. ------------------------------------------------------------------- -------------------------------------------------------------------

---

CIF file

# This CIF file was created by TO_anneal version 1.014 data_74_3_1981752_bgbmin.cif # energy = 0.640188 #FD = 31.70 T-atoms/1000 Angstroms^3 _cell_length_a 13.8379 _cell_length_b 14.1529 _cell_length_c 6.4424 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _symmetry_space_group_name_H-M 'I m m a' _symmetry_Int_Tables_number 74 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Si Si1 0.10736 0.13940 1.00000 O O_11_1 0.12650 0.25000 0.93419 O O_11_2 0.00000 0.09361 0.94565 O O_12_1 0.09615 0.14636 1.25144 O O_13_1 0.19597 0.07757 1.09768 Si Si2 0.10921 0.15203 0.50406 O O_22_1 0.16575 0.25000 0.54499 O O_22_2 0.00000 0.16084 0.58266 O O_23_1 0.16101 0.06385 0.64799 Si Si3 0.25000 0.00000 0.75000 _iza_sc_Energy_eV_TO2 = 0.640188 _iza_sc_FrameworkDensity = 31.702775 _iza_sc_avgTD10 = 787.000 loop_ _iza_sc_CoordinationSequence 1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458 loop_ _iza_sc_VertexSymbols 4.6.4.6.4.6 4.6.4.6.4.6 6.6.6_{2}.6_{2}.12_{8}.12_{8} #MMJT_TO_anneal_parms 27 13.837871063 14.152862936 6.442421504 0.107361938 0.139403158 0.999999033 0.109209955 0.152027660 0.504062130 0.000004264 0.126499119 0.934188400 0.093605651 0.945645047 0.096149187 0.146362529 1.251444090 0.195971177 0.077565508 1.097678521 0.165750868 0.544992297 0.160841297 0.582656576 0.161006759 0.063846000 0.647994268 0.640188144 # Graph Descriptor # 74 # 3 # 0 0 3 # 7 # 0 18 0 # 0 21 0 # 0 1 1 # 0 6 2 # 1 18 1 # 1 21 1 # 1 0 2