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194_6_116020002 Dupes Run TOTOPOL

Structure Data

Name

194_6_116020002

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

26.716

UC volume (Å³)

5389.912

avg. TD₁₀

1120

Lattice Parameters

17.588

20.118

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 20 40 65 94 130 175 232 298 369 443 515 595 698
VS T1	4.4.4.8_{3}.8.8_{2}
CS T2	1 4 10 22 39 63 101 142 185 240 309 380 446 529 630 723
VS T2	4.4.5.8_{3}.7.8_{2}
CS T3	1 4 10 22 40 65 96 131 181 238 297 367 440 522 618 714
VS T3	4.4.5.8.7_{2}.8
CS T4	1 4 10 23 41 64 99 140 187 240 305 378 454 540 630 724
VS T4	4.7_{3}.4.8_{4}.7.8
CS T5	1 4 10 23 44 70 105 146 186 238 310 392 475 557 638 723
VS T5	4.5.4.8.8_{2}.8_{4}
CS T6	1 4 11 24 44 69 106 151 201 260 326 391 455 542 642 739
VS T6	4.5.5.8_{2}.7_{2}.8

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_116020002_bgbmin.cif
# energy = 0.999990
#FD = 26.72 T-atoms/1000 Angstroms^3

_cell_length_a           17.5885
_cell_length_b           17.5885
_cell_length_c           20.1184
_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 0.20880 0.24246 0.07405
O O_11_1 0.22062 0.22062 0.00000
O O_11_2 0.11631 0.23263 0.06756
O O_12_1 0.17503 0.15917 0.12171
O O_13_1 0.29513 0.34159 0.10544
Si Si2 0.19257 0.21200 0.18765
O O_22_1 0.15289 0.14771 0.25000
O O_22_2 0.13421 0.26842 0.18685
O O_24_1 0.30599 0.24736 0.18479
Si Si3 0.41347 0.41938 0.12494
O O_33_1 0.48955 0.51045 0.08208
O O_34_1 0.46430 0.37599 0.16266
O O_35_1 0.40087 0.45924 0.18444
Si Si4 0.40758 0.27966 0.14400
O O_44_1 0.45037 0.22518 0.17508
O O_46_1 0.43327 0.29618 0.06341
Si Si5 0.34468 0.49969 0.17615
O O_55_1 0.29500 0.45572 0.25000
O O_55_2 0.39717 0.60283 0.18616
O O_56_1 0.31846 0.48659 0.08613
Si Si6 0.29401 0.40863 0.01435
O O_66_1 0.36195 0.36195 0.00000
O O_66_2 0.18368 0.36735 0.00895

_iza_sc_Energy_eV_TO2 = 0.999990

_iza_sc_FrameworkDensity = 26.716496

_iza_sc_avgTD10 = 1119.500

loop_
_iza_sc_CoordinationSequence
1 4 10 23 41 64 99 140 187 240 305 378 454 540 630 724 
1 4 9 20 40 65 94 130 175 232 298 369 443 515 595 698 
1 4 10 22 40 65 96 131 181 238 297 367 440 522 618 714 
1 4 10 22 39 63 101 142 185 240 309 380 446 529 630 723 
1 4 10 23 44 70 105 146 186 238 310 392 475 557 638 723 
1 4 11 24 44 69 106 151 201 260 326 391 455 542 642 739

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.8_{4}.7.8
4.4.4.8_{3}.8.8_{2}
4.4.5.8.7_{2}.8
4.4.5.8_{3}.7.8_{2}
4.5.4.8.8_{2}.8_{4}
4.5.5.8_{2}.7_{2}.8

#MMJT_TO_anneal_parms 59 17.588527594 20.118397897 0.208796937 0.242461954 0.074045095 0.192569795 0.212000280 0.187649356 0.413471624 0.419378051 0.124943089 0.407575815 0.279660859 0.144003032 0.344680237 0.499685657 0.176147150 0.294008186 0.408626649 0.014348047 0.220619841 0.232626015 0.067555060 0.175027844 0.159167101 0.121711456 0.295133587 0.341590772 0.105441431 0.152892574 0.147713889 0.268421239 0.186848032 0.305994622 0.247356089 0.184792435 0.510449404 0.082076108 0.464295903 0.375993627 0.162657169 0.400867370 0.459238899 0.184435447 0.225184009 0.175082881 0.433274500 0.296179945 0.063410236 0.294997860 0.455724934 0.602832752 0.186155012 0.318458509 0.486590322 0.086126119 0.361953464 0.367354290 0.008946498 0.999990212
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 35 1
# 1 0 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 37 3
# 3 7 5
# 4 26 4
# 4 34 4
# 4 0 5
# 5 7 5
# 5 35 5