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194_6_101367532 Dupes Run TOTOPOL

Structure Data

Name

194_6_101367532

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.20

FD (T/1000 Å³)

16.083

UC volume (Å³)

8953.766

avg. TD₁₀

634

Lattice Parameters

15.178

44.879

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 40 57 77 102 133 168 206 249 297 347 397
VS T1	4.4.4.8.6.10
CS T2	1 4 9 17 29 46 69 97 127 156 187 227 275 322 364 409
VS T2	4.4.4.8.6.10
CS T3	1 4 9 17 30 49 72 97 126 160 196 230 262 300 353 420
VS T3	4.4.4.10.6.8
CS T4	1 4 9 15 22 32 46 66 93 124 155 187 228 279 333 388
VS T4	4.6.4.8.4.10
CS T5	1 4 7 11 20 31 41 56 82 116 153 193 234 273 318 378
VS T5	4.4.4.4.4.8
CS T6	1 4 8 14 24 35 47 67 94 122 155 195 234 273 327 393
VS T6	4.4.4.8.4.10

Topological Spheres data

D_i	D_f	D_sf
9.18	8.48	3.57

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101367532_bgbmin.cif
# energy = 0.203203
#FD = 16.08 T-atoms/1000 Angstroms^3

_cell_length_a           15.1781
_cell_length_b           15.1781
_cell_length_c           44.8787
_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 0.34903 0.46443 0.00000
O O_11_1 0.42087 0.42087 0.00000
O O_11_2 0.41229 0.58771 0.00012
O O_12_1 0.28940 0.41874 0.02825
O O_13_1 0.41841 0.29716 0.03304
Si Si2 0.32419 0.46370 0.06043
O O_22_1 0.42315 0.57685 0.06014
O O_22_2 0.23119 0.46239 0.07842
O O_23_1 0.35058 0.38633 0.07356
Si Si3 0.43355 0.35635 0.06552
O O_33_1 0.54320 0.45680 0.06509
O O_34_1 0.42321 0.29368 0.09480
Si Si4 0.48116 0.32885 0.12646
O O_44_1 0.55081 0.44919 0.12573
O O_44_2 0.54784 0.27392 0.13081
O O_45_1 0.40876 0.30366 0.15501
Si Si5 0.44962 0.33085 0.18958
O O_55_1 0.56860 0.43140 0.19032
O O_55_2 0.44430 0.22215 0.20218
O O_56_1 0.36682 0.36600 0.20542
Si Si6 0.33566 0.45952 0.21408
O O_66_1 0.33668 0.46591 0.25000
O O_66_2 0.42832 0.57168 0.20248
O O_66_3 0.21911 0.43823 0.20353

_iza_sc_Energy_eV_TO2 = 0.203203

_iza_sc_FrameworkDensity = 16.082638

_iza_sc_avgTD10 = 632.667

loop_
_iza_sc_CoordinationSequence
1 4 7 11 20 31 41 56 82 116 153 193 234 273 318 378 
1 4 9 15 22 32 46 66 93 124 155 187 228 279 333 388 
1 4 8 14 24 35 47 67 94 122 155 195 234 273 327 393 
1 4 9 16 26 40 57 77 102 133 168 206 249 297 347 397 
1 4 9 17 29 46 69 97 127 156 187 227 275 322 364 409 
1 4 9 17 30 49 72 97 126 160 196 230 262 300 353 420

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.8
4.6.4.8.4.10
4.4.4.8.4.10
4.4.4.8.6.10
4.4.4.8.6.10
4.4.4.10.6.8

#MMJT_TO_anneal_parms 61 15.178099283 44.878651869 0.349028159 0.464434654 0.000000019 0.324186081 0.463704176 0.060434905 0.433551270 0.356352511 0.065519373 0.481159577 0.328853772 0.126457249 0.449616843 0.330845471 0.189577573 0.335657906 0.459521058 0.214081955 0.420865316 0.587711277 0.000123858 0.289400144 0.418742354 0.028252614 0.418412456 0.297156671 0.033035438 0.576847216 0.060139580 0.462388803 0.078418375 0.350582882 0.386331137 0.073556968 0.456804285 0.065089471 0.423213813 0.293684826 0.094795024 0.449194972 0.125730016 0.273918365 0.130814522 0.408762106 0.303660144 0.155009799 0.431398623 0.190320576 0.222150007 0.202179537 0.366824189 0.366004641 0.205422595 0.336683923 0.465909991 0.571679480 0.202476307 0.438226196 0.203526288 0.203203101
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 34 2
# 2 0 3
# 3 34 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5