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194_5_4985498 Dupes Run TOTOPOL

Structure Data

Name

194_5_4985498

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.46

FD (T/1000 Å³)

20.351

UC volume (Å³)

4422.450

avg. TD₁₀

944

Lattice Parameters

15.141

22.274

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 31 55 86 117 145 184 245 321 390 445 504 589
VS T1	4.4.4.6.6.8
CS T2	1 4 8 18 28 50 84 128 171 206 243 303 386 473 534 590
VS T2	3.3.6.8.6.8
CS T3	1 4 10 22 40 57 75 111 168 221 261 306 377 465 540 603
VS T3	4.6.4.8_{3}.8.12_{2}
CS T4	1 4 8 12 20 44 72 112 168 208 234 272 356 470 544 566
VS T4	3.3.6.6.6.6
CS T5	1 4 10 21 34 56 91 128 165 208 262 324 386 452 531 612
VS T5	3.8_{2}.6.6.6.8

Topological Spheres data

D_i	D_f	D_sf
6.94	1.05	1.05

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_4985498_bgbmin.cif
# energy = 0.460376
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           15.1413
_cell_length_b           15.1413
_cell_length_c           22.2744
_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 0.39546 0.42425 0.06966
O O_11_1 0.41861 0.41861 0.00000
O O_11_2 0.44843 0.55157 0.08123
O O_12_1 0.44634 0.38260 0.12092
O O_13_1 0.26993 0.33385 0.06407
Si Si2 0.47893 0.34018 0.18224
O O_22_1 0.43962 0.35494 0.25000
O O_22_2 0.60088 0.39912 0.18467
O O_22_3 0.44722 0.22361 0.16914
Si Si3 0.20800 0.20741 0.08671
O O_33_1 0.08638 0.17277 0.09813
O O_33_2 0.22115 0.11058 0.05482
O O_35_1 0.26931 0.22669 0.14754
Si Si4 0.11376 0.05688 0.25000
O O_44_1 0.05831 0.11661 0.25000
O O_45_1 0.16807 0.08404 0.18838
Si Si5 0.27250 0.13625 0.18249
O O_55_1 0.31168 0.15584 0.25000

_iza_sc_Energy_eV_TO2 = 0.460376

_iza_sc_FrameworkDensity = 20.350812

_iza_sc_avgTD10 = 942.733

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 57 75 111 168 221 261 306 377 465 540 603 
1 4 9 17 31 55 86 117 145 184 245 321 390 445 504 589 
1 4 10 21 34 56 91 128 165 208 262 324 386 452 531 612 
1 4 8 12 20 44 72 112 168 208 234 272 356 470 544 566 
1 4 8 18 28 50 84 128 171 206 243 303 386 473 534 590

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.8.12_{2}
4.4.4.6.6.8
3.8_{2}.6.6.6.8
3.3.6.6.6.6
3.3.6.8.6.8

#MMJT_TO_anneal_parms 40 15.141252294 22.274426696 0.395457065 0.424249176 0.069660095 0.478932513 0.340178081 0.182241536 0.208004189 0.207409225 0.086708133 0.056880342 0.136251747 0.182485659 0.418612700 0.551567710 0.081234277 0.446338682 0.382598751 0.120917864 0.269927015 0.333847116 0.064073156 0.439621320 0.354935503 0.399118244 0.184674305 0.223608950 0.169138028 0.172769996 0.098126196 0.110576816 0.054817929 0.269309037 0.226687053 0.147543202 0.116613308 0.084035034 0.188378456 0.155840776 0.460375666
# Graph Descriptor
# 194
# 5
# 0 0 0 7 16 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 34 1
# 1 37 1
# 2 35 2
# 2 37 2
# 2 0 4
# 3 1 3
# 3 0 4
# 4 18 4