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139_5_7132148 Dupes Run TOTOPOL

Structure Data

Name

139_5_7132148

Type Code

n/a

Spacegroup

139

I 4/m m m

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

15.744

UC volume (Å³)

7113.814

avg. TD₁₀

781

Lattice Parameters

22.245

14.376

90.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 43 63 79 119 167 208 242 291 345 419 503
VS T1	4.5_{2}.4.7_{2}.8_{2}.9
CS T2	1 4 10 21 34 50 77 101 126 174 237 286 326 377 448 544
VS T2	4.8_{2}.4.8_{2}.6.8_{5}
CS T3	1 4 10 18 34 40 55 92 130 156 190 234 286 346 411 493
VS T3	4.5.4.5.5.8
CS T4	1 4 9 19 37 52 67 93 136 183 225 273 332 397 458 512
VS T4	4.4.4.6.9_{3}.20
CS T5	1 4 11 22 32 40 57 97 135 161 199 246 292 358 433 524
VS T5	4.5.5.7.5.7

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_7132148_bgbmin.cif
# energy = 0.999992
#FD = 15.74 T-atoms/1000 Angstroms^3

_cell_length_a           22.2453
_cell_length_b           22.2453
_cell_length_c           14.3756
_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 0.22415 0.31789 0.14079
O O_11_1 0.20928 0.29072 0.25000
O O_11_2 0.27239 0.27239 0.09214
O O_12_1 0.16308 0.31604 0.09460
O O_13_1 0.23169 0.39244 0.09756
Si Si2 0.10697 0.34714 0.15201
O O_22_1 0.13382 0.36618 0.25000
O O_24_1 0.07050 0.29270 0.10331
O O_25_1 0.06106 0.40294 0.13886
Si Si3 0.20013 0.42172 0.00000
O O_33_1 0.20341 0.50000 0.00000
O O_34_1 0.12400 0.39836 0.00000
Si Si4 0.07048 0.32814 0.00000
O O_44_1 0.00000 0.34040 0.00000
Si Si5 0.00000 0.43644 0.10934
O O_55_1 0.00000 0.50000 0.15952
O O_55_2 0.00000 0.44694 0.00000

_iza_sc_Energy_eV_TO2 = 0.999992

_iza_sc_FrameworkDensity = 15.743980

_iza_sc_avgTD10 = 780.286

loop_
_iza_sc_CoordinationSequence
1 4 9 19 37 52 67 93 136 183 225 273 332 397 458 512 
1 4 10 19 30 43 63 79 119 167 208 242 291 345 419 503 
1 4 10 21 34 50 77 101 126 174 237 286 326 377 448 544 
1 4 10 18 34 40 55 92 130 156 190 234 286 346 411 493 
1 4 11 22 32 40 57 97 135 161 199 246 292 358 433 524

loop_
_iza_sc_VertexSymbols
4.4.4.6.9_{3}.20
4.5_{2}.4.7_{2}.8_{2}.9
4.8_{2}.4.8_{2}.6.8_{5}
4.5.4.5.5.8
4.5.5.7.5.7

#MMJT_TO_anneal_parms 36 22.245305972 14.375624429 0.224146981 0.317889943 0.140785222 0.106965767 0.347140687 0.152009899 0.200132309 0.421721388 0.070478876 0.328141286 0.436444004 0.109342710 0.290719023 0.272391403 0.092143016 0.163077721 0.316039837 0.094596707 0.231694426 0.392440020 0.097557597 0.366177761 0.070502760 0.292699332 0.103311028 0.061060204 0.402940543 0.138861510 0.203411037 0.124003117 0.398356764 0.340399521 0.159524228 0.446935345 0.999992412
# Graph Descriptor
# 139
# 5
# 0 0 12 12 15 
# 12
# 0 22 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 22 1
# 1 0 3
# 1 0 4
# 2 13 2
# 2 0 3
# 3 8 3
# 4 2 4
# 4 8 4