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123_5_170119 Dupes Run TOTOPOL

Structure Data

Name

123_5_170119

Type Code

n/a

Spacegroup

123

P 4/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

17.194

UC volume (Å³)

3722.200

avg. TD₁₀

799

Lattice Parameters

12.739

22.937

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 28 50 74 100 128 170 216 250 288 346 412 468
VS T1	4.4.4.6.5.5
CS T2	1 4 10 19 31 50 76 103 133 166 207 255 304 350 400 463
VS T2	4.6.4.8.5.8
CS T3	1 4 9 18 34 52 71 95 129 173 210 239 284 356 426 468
VS T3	4.5.4.8.4.8

Topological Spheres data

D_i	D_f	D_sf
6.99	4.19	2.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_123_5_170119_bgbmin.cif
# energy = 0.004863
#FD = 17.19 T-atoms/1000 Angstroms^3

_cell_length_a           12.7390
_cell_length_b           12.7390
_cell_length_c           22.9366
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m m m'
_symmetry_Int_Tables_number 123

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11641 0.38359 0.25000
O O_11_1 0.12881 0.50000 0.22241
O O_11_2 0.00000 0.37123 0.27754
O O_12_1 0.20327 0.36758 0.30081
O O_13_1 0.13246 0.29680 0.19925
Si Si2 0.21061 0.37784 0.37118
O O_22_1 0.22529 0.50000 0.38930
O O_22_2 0.31045 0.31045 0.39426
O O_25_1 0.10401 0.33178 0.40017
Si Si3 0.12226 0.28937 0.12885
O O_33_1 0.00000 0.27496 0.11076
O O_33_2 0.18955 0.18955 0.10568
O O_34_1 0.16822 0.39600 0.09985
Si Si4 0.12670 0.50000 0.06628
O O_44_1 0.00000 0.50000 0.06526
O O_44_2 0.17080 0.50000 0.00000
Si Si5 0.00000 0.37333 0.43372
O O_55_1 0.00000 0.50000 0.43465
O O_55_2 0.00000 0.32927 0.50000

_iza_sc_Energy_eV_TO2 = 0.004863

_iza_sc_FrameworkDensity = 17.194063

_iza_sc_avgTD10 = 797.750

loop_
_iza_sc_CoordinationSequence
1 4 9 15 28 50 74 100 128 170 216 250 288 346 412 468 
1 4 10 19 31 50 76 103 133 166 207 255 304 350 400 463 
1 4 10 19 31 50 76 103 133 166 207 255 304 350 400 463 
1 4 9 18 34 52 71 95 129 173 210 239 284 356 426 468 
1 4 9 18 34 52 71 95 129 173 210 239 284 356 426 468

loop_
_iza_sc_VertexSymbols
4.4.4.6.5.5
4.6.4.8.5.8
4.6.4.8.5.8
4.5.4.8.4.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 43 12.739018565 22.936624609 0.116414377 0.383591494 0.250000008 0.210612415 0.377839924 0.371181364 0.122258094 0.289371794 0.128853053 0.126703704 0.066278404 0.373331987 0.433724184 0.128807184 0.222413089 0.371231965 0.277543743 0.203271204 0.367582032 0.300812372 0.132463555 0.296799865 0.199249501 0.225288659 0.389304759 0.310450366 0.394256190 0.104008640 0.331776193 0.400169511 0.274957657 0.110764505 0.189552307 0.105684485 0.168219501 0.395999390 0.099849499 0.065263150 0.170795061 0.434648694 0.329270344 0.004862590
# Graph Descriptor
# 123
# 5
# 0 0 0 18 19 
# 14
# 0 39 0
# 0 40 0
# 0 0 1
# 0 0 2
# 1 39 1
# 1 44 1
# 1 0 4
# 2 40 2
# 2 44 2
# 2 0 3
# 3 2 3
# 3 14 3
# 4 2 4
# 4 9 4