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189_5_9550689 Dupes Run TOTOPOL

Structure Data

Name

189_5_9550689

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

26.537

UC volume (Å³)

2034.854

avg. TD₁₀

908

Lattice Parameters

10.171

22.713

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523
VS T1	4.6.4.6.6.8_{2}
CS T2	1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524
VS T2	3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

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 1.014

data_189_5_9550689_bgbmin.cif
# energy = 0.640596
#FD = 26.54 T-atoms/1000 Angstroms^3

_cell_length_a           10.1711
_cell_length_b           10.1711
_cell_length_c           22.7126
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.57365 0.42634 0.16147
O O_11_1 0.74726 0.49166 0.16237
O O_12_1 0.49186 0.15083 0.09838
O O_13_1 0.65952 0.51101 0.22396
Si Si2 0.34342 0.16530 0.07085
O O_22_1 0.36836 0.18405 0.00000
O O_22_2 0.30111 0.30111 0.09243
O O_22_3 0.19274 0.00000 0.08202
Si Si3 0.34488 0.16372 0.25452
O O_33_1 0.30103 0.30103 0.23540
O O_33_2 0.19240 0.00000 0.24600
O O_34_1 0.38970 0.18206 0.32366
Si Si4 0.31050 0.15419 0.38686
O O_44_1 0.29803 0.29803 0.40320
O O_44_2 0.14904 0.00000 0.38499
O O_45_1 0.40407 0.14359 0.43851
Si Si5 0.48782 0.20554 0.50000
O O_55_1 0.54755 0.38119 0.50000

_iza_sc_Energy_eV_TO2 = 0.640596

_iza_sc_FrameworkDensity = 26.537356

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

loop_
_iza_sc_VertexSymbols
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 47 10.171135425 22.712587265 0.573649876 0.426344415 0.161466861 0.343424708 0.165300232 0.070846211 0.344880153 0.163720866 0.254518349 0.310497207 0.154192499 0.386860782 0.487819163 0.205538223 0.747259653 0.491664740 0.162366454 0.491858649 0.150829592 0.098384690 0.659524127 0.511008975 0.223955304 0.368359189 0.184053916 0.301106291 0.092434182 0.192737646 0.082023024 0.301030728 0.235404392 0.192403983 0.246003392 0.389700651 0.182062512 0.323660026 0.298028267 0.403199836 0.149038765 0.384994905 0.404067007 0.143590752 0.438506544 0.547545090 0.381194873 0.640595555
# Graph Descriptor
# 189
# 5
# 0 0 0 0 4 
# 13
# 0 2 0
# 0 4 1
# 0 4 2
# 1 5 1
# 1 25 1
# 1 26 1
# 2 25 2
# 2 26 2
# 2 0 3
# 3 25 3
# 3 26 3
# 3 0 4
# 4 2 4