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139_5_5725351 Dupes Run TOTOPOL

Structure Data

Name

139_5_5725351

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.90

FD (T/1000 Å³)

21.242

UC volume (Å³)

6025.676

avg. TD₁₀

760

Lattice Parameters

17.625

19.398

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 31 47 71 95 125 160 193 235 285 336 388 446
VS T1	3.4.6.8.6.8
CS T2	1 4 9 18 31 48 68 91 125 165 199 233 276 327 384 442
VS T2	3.4.6.8.6.8
CS T3	1 4 10 19 32 50 72 96 124 160 199 242 288 332 382 444
VS T3	4.6.4.6.6.8

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_139_5_5725351_bgbmin.cif
# energy = 0.902297
#FD = 21.24 T-atoms/1000 Angstroms^3

_cell_length_a           17.6249
_cell_length_b           17.6249
_cell_length_c           19.3978
_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 0.22442 0.35575 0.25000
O O_11_1 0.13510 0.36490 0.25000
O O_11_2 0.29535 0.29535 0.27168
O O_12_1 0.19085 0.32746 0.18594
O O_13_1 0.24192 0.42385 0.30232
Si Si2 0.18474 0.40762 0.13792
O O_22_1 0.18899 0.50000 0.16846
O O_23_1 0.10228 0.38920 0.11343
O O_24_1 0.23890 0.39892 0.06971
Si Si3 0.08043 0.29729 0.12010
O O_33_1 0.00000 0.29862 0.08861
O O_35_1 0.12582 0.24412 0.06760
Si Si4 0.28740 0.41429 0.00000
O O_44_1 0.31795 0.50000 0.00000
O O_44_2 0.35935 0.35935 0.00000
Si Si5 0.09137 0.20192 0.00000
O O_55_1 0.00000 0.19553 0.00000
O O_55_2 0.11573 0.11573 0.00000

_iza_sc_Energy_eV_TO2 = 0.902297

_iza_sc_FrameworkDensity = 21.242409

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 48 68 91 125 165 199 233 276 327 384 442 
1 4 9 19 31 47 71 95 125 160 193 235 285 336 388 446 
1 4 9 19 31 47 71 95 125 160 193 235 285 336 388 446 
1 4 10 19 32 50 72 96 124 160 199 242 288 332 382 444 
1 4 10 19 32 50 72 96 124 160 199 242 288 332 382 444

loop_
_iza_sc_VertexSymbols
3.4.6.8.6.8
3.4.6.8.6.8
3.4.6.8.6.8
4.6.4.6.6.8
4.6.4.6.6.8

#MMJT_TO_anneal_parms 41 17.624918243 19.397777911 0.224424126 0.355749434 0.249999652 0.184736262 0.407616578 0.137918710 0.080434299 0.297294537 0.120104928 0.287398652 0.414287861 0.091371562 0.201922533 0.364898619 0.295353272 0.271678584 0.190845381 0.327457420 0.185942297 0.241922151 0.423848818 0.302317178 0.188987752 0.168456029 0.102279612 0.389196780 0.113433896 0.238898993 0.398917696 0.069709668 0.298620310 0.088611601 0.125824093 0.244120059 0.067603802 0.317952881 0.359350419 0.195531753 0.115729274 0.902296982
# Graph Descriptor
# 139
# 5
# 0 0 0 12 12 
# 13
# 0 22 0
# 0 44 0
# 0 22 1
# 0 22 2
# 1 39 1
# 1 0 2
# 1 0 3
# 2 40 2
# 2 0 4
# 3 13 3
# 3 16 3
# 4 8 4
# 4 16 4