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194_6_100496001 Dupes Run TOTOPOL

Structure Data

Name

194_6_100496001

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

21.681

UC volume (Å³)

6641.744

avg. TD₁₀

899

Lattice Parameters

23.585

13.787

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 56 82 114 157 205 245 288 355 433 500 567
VS T1	4.4.4.6.12.0
CS T2	1 4 11 23 37 55 81 113 149 197 253 311 376 437 501 590
VS T2	4.6.6.7_{4}.6.8
CS T3	1 4 9 20 38 57 77 109 156 206 253 304 371 454 539 612
VS T3	4.6.4.7_{2}.4.8_{2}
CS T4	1 4 10 20 33 53 79 109 143 184 243 306 367 438 516 595
VS T4	4.4.6.6.6.12_{2}
CS T5	1 4 9 16 26 42 67 100 137 174 214 269 343 427 510 587
VS T5	4.4.4.6.6.6
CS T6	1 4 10 21 36 57 85 121 158 196 251 316 370 421 493 585
VS T6	4.6.4.6.7_{3}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.84	3.65	1.43

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100496001_bgbmin.cif
# energy = 0.226425
#FD = 21.68 T-atoms/1000 Angstroms^3

_cell_length_a           23.5851
_cell_length_b           23.5851
_cell_length_c           13.7872
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45535 0.41235 0.09463
O O_11_1 0.44337 0.44337 0.00000
O O_11_2 0.52547 0.47453 0.14162
O O_12_1 0.38475 0.38875 0.15137
O O_13_1 0.45732 0.34468 0.06919
Si Si2 0.30310 0.36180 0.14356
O O_22_1 0.26983 0.33530 0.25000
O O_23_1 0.29085 0.41777 0.10910
O O_24_1 0.26182 0.31055 0.05787
Si Si3 0.29039 0.45334 0.01015
O O_33_1 0.21539 0.43077 -0.03018
O O_35_1 0.31730 0.52194 0.04867
Si Si4 0.26552 0.19234 0.00000
O O_44_1 0.30222 0.15111 -0.01366
O O_46_1 0.25599 0.19634 0.11643
O O_46_2 0.15457 0.19705 0.06769
Si Si5 0.33129 0.55027 0.15461
O O_55_1 0.30746 0.50175 0.25000
O O_55_2 0.40836 0.59164 0.15751
O O_55_3 0.29702 0.59403 0.15761
Si Si6 0.17932 0.15552 0.13600
O O_66_1 0.16484 0.16139 0.25000
O O_66_2 0.15390 0.07695 0.10813

_iza_sc_Energy_eV_TO2 = 0.226425

_iza_sc_FrameworkDensity = 21.680925

_iza_sc_avgTD10 = 898.333

loop_
_iza_sc_CoordinationSequence
1 4 9 20 38 57 77 109 156 206 253 304 371 454 539 612 
1 4 11 23 37 55 81 113 149 197 253 311 376 437 501 590 
1 4 10 20 33 53 79 109 143 184 243 306 367 438 516 595 
1 4 10 21 36 57 85 121 158 196 251 316 370 421 493 585 
1 4 9 16 26 42 67 100 137 174 214 269 343 427 510 587 
1 4 9 19 35 56 82 114 157 205 245 288 355 433 500 567

loop_
_iza_sc_VertexSymbols
4.6.4.7_{2}.4.8_{2}
4.6.6.7_{4}.6.8
4.4.6.6.6.12_{2}
4.6.4.6.7_{3}.8_{2}
4.4.4.6.6.6
4.4.4.6.12.0

#MMJT_TO_anneal_parms 60 23.585147633 13.787224593 0.455350294 0.412354132 0.094626864 0.303099349 0.361797249 0.143556004 0.290386509 0.453338234 0.010149761 0.265518017 0.192338994 0.000000022 0.331293976 0.550267206 0.154610374 0.179323945 0.155516613 0.135997618 0.443373626 0.474526196 0.141624334 0.384754129 0.388745456 0.151367022 0.457316228 0.344683275 0.069194315 0.269827377 0.335301647 0.290847923 0.417772730 0.109096439 0.261821516 0.310546194 0.057866568 0.430770174 -0.030178452 0.317299549 0.521943614 0.048669896 0.151110919 -0.013658826 0.255990003 0.196340906 0.116429503 0.154573109 0.197046642 0.067694581 0.307463462 0.501746292 0.591637816 0.157505023 0.594034703 0.157611411 0.164837743 0.161391196 0.076949373 0.108128946 0.226425479
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 7 3
# 2 35 2
# 2 0 4
# 3 37 3
# 3 0 5
# 3 7 5
# 4 26 4
# 4 34 4
# 4 35 4
# 5 26 5
# 5 37 5