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139_5_7765035 Dupes Run TOTOPOL

Structure Data

Name

139_5_7765035

Type Code

OBW

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

12.501

UC volume (Å³)

6079.518

avg. TD₁₀

757

Lattice Parameters

13.981

31.103

90.000

Topological Data

CS and VS

CS T1	1 4 8 17 30 43 69 97 124 174 195 229 305 323 398 493
VS T1	3.3.8.8.8.8
CS T2	1 4 8 16 30 45 69 95 126 162 194 242 295 340 413 452
VS T2	3.3.8.8.8.10
CS T3	1 4 8 16 30 50 67 93 122 154 204 256 292 348 391 446
VS T3	3.3.8.10.8.10
CS T4	1 4 9 18 32 46 64 93 130 170 214 247 260 340 400 473
VS T4	3.4.8.8.8.8
CS T5	1 4 8 16 32 52 72 90 120 160 208 264 320 316 406 452
VS T5	3.3.10.10.10.10

Topological Spheres data

D_i	D_f	D_sf
9.26	5.19	3.51

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_139_5_7765035_bgbmin.cif
# energy = 0.010178
#FD = 12.50 T-atoms/1000 Angstroms^3

_cell_length_a           13.9808
_cell_length_b           13.9808
_cell_length_c           31.1032
_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 0.10569 0.25476 0.11426
O O_11_1 0.00000 0.22197 0.09837
O O_11_2 0.16303 0.16303 0.13328
O O_14_1 0.09415 0.33590 0.15148
O O_15_1 0.16542 0.29850 0.07381
Si Si2 0.38645 0.38645 0.00000
O O_22_1 0.36574 0.50000 0.00000
O O_25_1 0.33826 0.33826 0.04228
Si Si3 0.00000 0.50000 0.25000
O O_34_1 0.00000 0.40618 0.21928
Si Si4 0.00000 0.39442 0.16701
O O_44_1 0.00000 0.50000 0.14528
Si Si5 0.25623 0.25623 0.04743
O O_55_1 0.22200 0.22200 0.00000

_iza_sc_Energy_eV_TO2 = 0.010178

_iza_sc_FrameworkDensity = 12.500942

_iza_sc_avgTD10 = 756.263

loop_
_iza_sc_CoordinationSequence
1 4 8 16 30 45 69 95 126 162 194 242 295 340 413 452 
1 4 9 18 32 46 64 93 130 170 214 247 260 340 400 473 
1 4 8 16 32 52 72 90 120 160 208 264 320 316 406 452 
1 4 8 16 30 50 67 93 122 154 204 256 292 348 391 446 
1 4 8 17 30 43 69 97 124 174 195 229 305 323 398 493

loop_
_iza_sc_VertexSymbols
3.3.8.8.8.10
3.4.8.8.8.8
3.3.10.10.10.10
3.3.8.10.8.10
3.3.8.8.8.8

#MMJT_TO_anneal_parms 27 13.980823391 31.103218866 0.105691846 0.254758662 0.114261643 0.386450780 0.394419893 0.167007582 0.256233940 0.047425762 0.221965317 0.098368472 0.163032247 0.133278822 0.094146243 0.335898092 0.151483892 0.165421847 0.298497991 0.073807089 0.365738381 0.338259250 0.042276354 0.406176989 0.219284688 0.145282218 0.222002686 0.010178013
# Graph Descriptor
# 139
# 5
# 0 6 13 15 16 
# 9
# 0 40 0
# 0 44 0
# 0 0 3
# 0 0 4
# 1 5 1
# 1 0 4
# 2 0 3
# 3 2 3
# 4 16 4