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194_6_100404340 Dupes Run TOTOPOL

Structure Data

Name

194_6_100404340

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

16.455

UC volume (Å³)

8750.990

avg. TD₁₀

723

Lattice Parameters

23.329

18.567

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 48 62 83 121 168 210 243 286 349 416 476
VS T1	4.4.4.6.8.8_{2}
CS T2	1 4 10 19 29 45 73 105 132 161 203 260 320 370 418 481
VS T2	4.6.4.8.6_{2}.8
CS T3	1 4 9 17 28 41 56 72 92 125 174 228 275 322 381 446
VS T3	4.6.4.8.4.8_{2}
CS T4	1 4 9 17 28 40 52 66 87 118 159 211 273 337 394 445
VS T4	4.4.4.8.6.8_{2}
CS T5	1 4 9 18 32 50 71 97 134 174 207 249 308 373 438 496
VS T5	4.4.4.8.6_{2}.12
CS T6	1 4 8 15 30 51 73 98 130 172 219 259 299 356 429 509
VS T6	4.4.4.8.4.12

Topological Spheres data

D_i	D_f	D_sf
9.77	6.93	3.25

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100404340_bgbmin.cif
# energy = 0.218208
#FD = 16.46 T-atoms/1000 Angstroms^3

_cell_length_a           23.3288
_cell_length_b           23.3288
_cell_length_c           18.5670
_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 0.46885 0.40257 0.04695
O O_11_1 0.43656 0.43656 0.00000
O O_11_2 0.54824 0.45176 0.04958
O O_12_1 0.43803 0.40142 0.12765
O O_13_1 0.33114 0.45376 -0.01035
Si Si2 0.36315 0.36408 0.16139
O O_22_1 0.36412 0.37618 0.25000
O O_23_1 0.30846 0.38320 0.11591
O O_24_1 0.34854 0.28987 0.14627
Si Si3 0.27151 0.39967 0.04263
O O_33_1 0.20717 0.41435 0.05951
O O_34_1 0.33613 0.24193 0.00944
Si Si4 0.33034 0.22699 0.09542
O O_44_1 0.36381 0.18191 0.11786
O O_45_1 0.25770 0.18787 0.10997
Si Si5 0.21124 0.16995 0.17540
O O_55_1 0.24274 0.21159 0.25000
O O_55_2 0.18964 0.09482 0.18664
O O_56_1 0.15042 0.17481 0.14550
Si Si6 0.12876 0.13219 0.07043
O O_66_1 0.17185 0.17185 0.00000
O O_66_2 0.05288 0.10576 0.05894
O O_66_3 0.13109 0.06555 0.07425

_iza_sc_Energy_eV_TO2 = 0.218208

_iza_sc_FrameworkDensity = 16.455296

_iza_sc_avgTD10 = 722.333

loop_
_iza_sc_CoordinationSequence
1 4 8 15 30 51 73 98 130 172 219 259 299 356 429 509 
1 4 10 19 29 45 73 105 132 161 203 260 320 370 418 481 
1 4 9 18 32 50 71 97 134 174 207 249 308 373 438 496 
1 4 9 17 31 48 62 83 121 168 210 243 286 349 416 476 
1 4 9 17 28 41 56 72 92 125 174 228 275 322 381 446 
1 4 9 17 28 40 52 66 87 118 159 211 273 337 394 445

loop_
_iza_sc_VertexSymbols
4.4.4.8.4.12
4.6.4.8.6_{2}.8
4.4.4.8.6_{2}.12
4.4.4.6.8.8_{2}
4.6.4.8.4.8_{2}
4.4.4.8.6.8_{2}

#MMJT_TO_anneal_parms 59 23.328817587 18.566955561 0.468853838 0.402570863 0.046954808 0.363149886 0.364080115 0.161385804 0.271505660 0.399674149 0.042626616 0.330344915 0.226990980 0.095421272 0.211239741 0.169950951 0.175398034 0.128758932 0.132189072 0.070425217 0.436561681 0.451758427 0.049582777 0.438028749 0.401415183 0.127654763 0.331136556 0.453762516 -0.010350461 0.364123343 0.376178928 0.308458306 0.383196228 0.115911828 0.348542039 0.289867996 0.146270190 0.414347319 0.059512773 0.336134559 0.241931475 0.009435603 0.181907102 0.117856336 0.257699942 0.187865411 0.109967017 0.242743531 0.211593189 0.094820180 0.186637524 0.150423723 0.174807919 0.145497142 0.171850476 0.105760381 0.058939687 0.065546646 0.074252344 0.218207948
# 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 0 3
# 2 35 2
# 2 7 3
# 3 37 3
# 3 0 4
# 4 26 4
# 4 37 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5