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194_6_100461143 Dupes Run TOTOPOL

Structure Data

Name

194_6_100461143

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

16.397

UC volume (Å³)

8782.202

avg. TD₁₀

486

Lattice Parameters

25.960

15.048

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 23 36 50 61 77 103 131 153 184 226 255 281
VS T1	4.4.4.5_{2}.5.12
CS T2	1 4 9 16 23 32 49 67 77 88 115 158 193 213 245 290
VS T2	4.4.4.12.6.24_{247}
CS T3	1 4 9 16 23 27 37 57 77 94 126 164 188 216 249 295
VS T3	4.5.4.8.4.8
CS T4	1 4 10 14 22 35 47 60 76 102 127 149 182 225 253 279
VS T4	4.5.4.5.5.12
CS T5	1 4 9 14 21 31 42 54 71 99 127 152 183 219 251 282
VS T5	4.4.4.5.5_{2}.8
CS T6	1 4 10 15 20 30 42 55 74 100 126 152 184 222 251 280
VS T6	4.5.4.6.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
9.72	7.98	2.61

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100461143_bgbmin.cif
# energy = 0.256778
#FD = 16.40 T-atoms/1000 Angstroms^3

_cell_length_a           25.9598
_cell_length_b           25.9598
_cell_length_c           15.0477
_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 0.41016 0.48291 0.00000
O O_11_1 0.44966 0.44966 0.00000
O O_11_2 0.45145 0.54855 -0.04005
O O_12_1 0.38346 0.49147 0.09740
O O_13_1 0.35888 0.44630 -0.07484
Si Si2 0.35045 0.42955 0.14712
O O_22_1 0.32522 0.43087 0.25000
O O_23_1 0.40678 0.41994 0.16017
O O_24_1 0.38727 0.30194 -0.06883
Si Si3 0.40839 0.36105 0.16006
O O_33_1 0.43917 0.35606 0.25000
O O_35_1 0.33793 0.31306 0.16240
Si Si4 0.33110 0.26098 0.00001
O O_44_1 0.28614 0.28614 0.00000
O O_45_1 0.33282 0.22881 0.08796
O O_46_1 0.20581 0.30181 0.06825
Si Si5 0.29682 0.24324 0.16022
O O_55_1 0.30286 0.21420 0.25000
O O_56_1 0.22305 0.22159 0.14394
Si Si6 0.18703 0.26082 0.15626
O O_66_1 0.20958 0.29826 0.25000
O O_66_2 0.11240 0.22480 0.15700

_iza_sc_Energy_eV_TO2 = 0.256778

_iza_sc_FrameworkDensity = 16.396782

_iza_sc_avgTD10 = 485.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 23 27 37 57 77 94 126 164 188 216 249 295 
1 4 10 15 20 30 42 55 74 100 126 152 184 222 251 280 
1 4 9 14 21 31 42 54 71 99 127 152 183 219 251 282 
1 4 10 14 22 35 47 60 76 102 127 149 182 225 253 279 
1 4 9 15 23 36 50 61 77 103 131 153 184 226 255 281 
1 4 9 16 23 32 49 67 77 88 115 158 193 213 245 290

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.6.5_{2}.8
4.4.4.5.5_{2}.8
4.5.4.5.5.12
4.4.4.5_{2}.5.12
4.4.4.12.6.24_{247}

#MMJT_TO_anneal_parms 58 25.959788184 15.047728251 0.410157489 0.482910866 0.000000407 0.350447073 0.429553787 0.147122354 0.408392212 0.361052964 0.160057696 0.331095800 0.260978289 0.000012425 0.296815917 0.243235665 0.160222288 0.187031623 0.260816234 0.156257403 0.449657347 0.548552650 -0.040048910 0.383461519 0.491470971 0.097399272 0.358882587 0.446304633 -0.074841765 0.325218319 0.430865089 0.406782485 0.419941479 0.160172248 0.387272036 0.301944818 -0.068828418 0.439165114 0.356062579 0.337929388 0.313063676 0.162397046 0.286137627 0.332817991 0.228813249 0.087964376 0.205810894 0.301806649 0.068247666 0.302858906 0.214200256 0.223048226 0.221588282 0.143938259 0.209583131 0.298257170 0.224797560 0.157004363 0.256777723
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 7 3
# 2 26 2
# 2 0 4
# 3 7 3
# 3 0 4
# 3 7 5
# 4 26 4
# 4 0 5
# 5 26 5
# 5 35 5