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194_6_100420102 Dupes Run TOTOPOL

Structure Data

Name

194_6_100420102

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

20.644

UC volume (Å³)

6975.236

avg. TD₁₀

793

Lattice Parameters

23.954

14.037

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 42 62 90 125 163 203 250 304 358 408 462
VS T1	4.6.4.6.4.10_{2}
CS T2	1 4 10 18 33 54 75 101 137 172 199 248 316 372 428 497
VS T2	4.4.6.10_{5}.10_{5}.20_{2}
CS T3	1 4 9 18 34 59 88 113 137 172 223 279 334 397 471 547
VS T3	4.6.4.10_{5}.4.10_{5}
CS T4	1 4 9 16 27 43 64 91 124 166 211 256 293 336 412 504
VS T4	4.5_{2}.4.6.4.8
CS T5	1 4 10 19 33 48 70 103 136 172 214 250 295 369 433 494
VS T5	4.4.5.5_{2}.5.5_{2}
CS T6	1 4 10 17 28 46 69 94 128 170 211 255 299 352 420 489
VS T6	4.4.6.6.8.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.47	2.72	1.47

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100420102_bgbmin.cif
# energy = 0.224015
#FD = 20.64 T-atoms/1000 Angstroms^3

_cell_length_a           23.9536
_cell_length_b           23.9536
_cell_length_c           14.0374
_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 0.44868 0.42316 0.09970
O O_11_1 0.44896 0.44896 0.00000
O O_11_2 0.52545 0.47455 0.13702
O O_12_1 0.39004 0.42659 0.15371
O O_13_1 0.34861 0.42255 -0.06560
Si Si2 0.33321 0.44691 0.14556
O O_22_1 0.30284 0.44073 0.25000
O O_23_1 0.27158 0.40808 0.07041
O O_24_1 0.36860 0.51866 0.10928
Si Si3 0.28716 0.36765 0.00000
O O_35_1 0.29380 0.31999 0.08210
O O_35_2 0.23026 0.32133 -0.07598
Si Si4 0.33320 0.55682 0.13599
O O_44_1 0.33320 0.56126 0.25000
O O_44_2 0.37218 0.62782 0.09054
O O_44_3 0.26014 0.52028 0.09664
Si Si5 0.27339 0.24946 0.13311
O O_55_1 0.28628 0.25624 0.25000
O O_56_1 0.19723 0.19537 0.10910
Si Si6 0.12911 0.12892 0.13622
O O_66_1 0.12396 0.12346 0.25000
O O_66_2 0.06607 0.13213 0.09768
O O_66_3 0.12923 0.06461 0.09650

_iza_sc_Energy_eV_TO2 = 0.224015

_iza_sc_FrameworkDensity = 20.644426

_iza_sc_avgTD10 = 791.667

loop_
_iza_sc_CoordinationSequence
1 4 9 16 27 43 64 91 124 166 211 256 293 336 412 504 
1 4 10 17 28 46 69 94 128 170 211 255 299 352 420 489 
1 4 10 19 33 48 70 103 136 172 214 250 295 369 433 494 
1 4 9 17 28 42 62 90 125 163 203 250 304 358 408 462 
1 4 10 18 33 54 75 101 137 172 199 248 316 372 428 497 
1 4 9 18 34 59 88 113 137 172 223 279 334 397 471 547

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.4.8
4.4.6.6.8.8_{2}
4.4.5.5_{2}.5.5_{2}
4.6.4.6.4.10_{2}
4.4.6.10_{5}.10_{5}.20_{2}
4.6.4.10_{5}.4.10_{5}

#MMJT_TO_anneal_parms 60 23.953599583 14.037426098 0.448682553 0.423159576 0.099702243 0.333210562 0.446911007 0.145555861 0.287155178 0.367651709 0.000000147 0.333198070 0.556818688 0.135990473 0.273394434 0.249463946 0.133113814 0.129110923 0.128921427 0.136219814 0.448963459 0.474545100 0.137021852 0.390035811 0.426585570 0.153709334 0.348609750 0.422550575 -0.065601897 0.302835715 0.440726960 0.271579373 0.408076908 0.070407913 0.368596931 0.518657564 0.109283176 0.293801920 0.319990265 0.082099287 0.230259666 0.321333907 -0.075977205 0.333197334 0.561255066 0.627818963 0.090543554 0.520277130 0.096642898 0.286280651 0.256237146 0.197232523 0.195374940 0.109102502 0.123963282 0.123458908 0.132134030 0.097681839 0.064614808 0.096497677 0.224015480
# 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 0 4
# 2 7 4
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5