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139_5_2942090 Dupes Run TOTOPOL

Structure Data

Name

139_5_2942090

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.47

FD (T/1000 Å³)

20.564

UC volume (Å³)

7780.504

avg. TD₁₀

810

Lattice Parameters

16.872

27.332

90.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 47 73 104 137 172 210 253 301 355 414 474
VS T1	4.4.4.5.8.8
CS T2	1 4 9 18 34 55 76 98 127 165 210 258 303 348 400 462
VS T2	4.5.4.8.4.8
CS T3	1 4 10 20 34 52 76 105 136 172 210 250 299 354 412 475
VS T3	4.4.5.8.8.8

Topological Spheres data

D_i	D_f	D_sf
6.77	3.56	2.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_2942090_bgbmin.cif
# energy = 0.468402
#FD = 20.56 T-atoms/1000 Angstroms^3

_cell_length_a           16.8720
_cell_length_b           16.8720
_cell_length_c           27.3322
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16714 0.30228 0.05190
O O_11_1 0.11899 0.28933 0.00000
O O_11_2 0.23689 0.23689 0.05434
O O_12_1 0.20979 0.39047 0.04912
O O_13_1 0.11013 0.29155 0.10285
Si Si2 0.28080 0.40669 0.08628
O O_22_1 0.29604 0.50000 0.09540
O O_22_2 0.36200 0.36200 0.06871
O O_24_1 0.24766 0.36299 0.13336
Si Si3 0.08573 0.22153 0.14530
O O_33_1 0.00000 0.18538 0.12995
O O_33_2 0.15089 0.15089 0.14291
O O_35_1 0.24883 0.42240 0.29712
Si Si4 0.20347 0.40683 0.17563
O O_44_1 0.17941 0.50000 0.16038
O O_45_1 0.26610 0.40370 0.21631
O O_45_2 0.14740 0.36284 0.29626
Si Si5 0.18881 0.41528 0.25000
O O_55_1 0.14531 0.50000 0.24711

_iza_sc_Energy_eV_TO2 = 0.468402

_iza_sc_FrameworkDensity = 20.564183

_iza_sc_avgTD10 = 808.600

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 55 76 98 127 165 210 258 303 348 400 462 
1 4 10 20 34 52 76 105 136 172 210 250 299 354 412 475 
1 4 10 20 34 52 76 105 136 172 210 250 299 354 412 475 
1 4 9 17 29 47 73 104 137 172 210 253 301 355 414 474 
1 4 9 17 29 47 73 104 137 172 210 253 301 355 414 474

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.4.5.8.8.8
4.4.5.8.8.8
4.4.4.5.8.8
4.4.4.5.8.8

#MMJT_TO_anneal_parms 51 16.872018854 27.332189058 0.167142054 0.302276744 0.051899767 0.280801667 0.406694562 0.086284896 0.085726073 0.221526655 0.145303109 0.203472146 0.406832240 0.175633673 0.188813329 0.415282132 0.249999921 0.118986556 0.289327075 0.236890648 0.054340832 0.209791601 0.390470760 0.049116867 0.110125856 0.291549876 0.102851725 0.296035672 0.095395186 0.361998515 0.068708940 0.247661828 0.362988478 0.133356043 0.185380573 0.129946668 0.150893656 0.142908118 0.248834535 0.422402898 0.297117843 0.179405983 0.160378237 0.266101736 0.403701127 0.216308332 0.147403320 0.362842016 0.296258961 0.145313295 0.247105833 0.468401914
# Graph Descriptor
# 139
# 5
# 0 0 0 0 0 
# 14
# 0 27 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 39 1
# 1 44 1
# 1 0 3
# 2 40 2
# 2 44 2
# 2 22 4
# 3 39 3
# 3 0 4
# 3 22 4
# 4 39 4