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123_5_187960 Dupes Run TOTOPOL

Structure Data

Name

123_5_187960

Type Code

n/a

Spacegroup

123

P 4/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.655

UC volume (Å³)

4367.076

avg. TD₁₀

760

Lattice Parameters

13.365

24.449

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 10 19 32 50 72 96 124 160 199 242 288 332 382 444
VS T2	4.6.4.6.6.8
CS T3	1 4 9 18 31 48 68 91 125 165 199 233 276 327 384 442
VS T3	3.4.6.8.6.8

Topological Spheres data

D_i	D_f	D_sf
9.85	4.07	3.79

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_123_5_187960_bgbmin.cif
# energy = 0.012827
#FD = 14.66 T-atoms/1000 Angstroms^3

_cell_length_a           13.3649
_cell_length_b           13.3649
_cell_length_c           24.4489
_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 0.21861 0.38120 0.24885
O O_11_1 0.24078 0.50000 0.25165
O O_11_2 0.32258 0.32258 0.23808
O O_12_1 0.14176 0.35782 0.19944
O O_13_1 0.17115 0.34488 0.30612
Si Si2 0.10859 0.27906 0.15261
O O_22_1 0.00000 0.23249 0.16829
O O_22_2 0.19025 0.19025 0.14745
O O_24_1 0.09836 0.33730 0.09430
Si Si3 0.11057 0.27474 0.34832
O O_33_1 0.00000 0.25045 0.32410
O O_33_2 0.17110 0.17110 0.35812
O O_35_1 0.09826 0.33376 0.40623
Si Si4 0.00000 0.37908 0.06270
O O_44_1 0.00000 0.50000 0.06368
O O_44_2 0.00000 0.33953 0.00000
Si Si5 0.00000 0.37938 0.43625
O O_55_1 0.00000 0.50000 0.43098
O O_55_2 0.00000 0.34702 0.50000

_iza_sc_Energy_eV_TO2 = 0.012827

_iza_sc_FrameworkDensity = 14.655185

_iza_sc_avgTD10 = 759.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 32 50 72 96 124 160 199 242 288 332 382 444 
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 9 18 31 48 68 91 125 165 199 233 276 327 384 442 
1 4 9 18 31 48 68 91 125 165 199 233 276 327 384 442

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8
3.4.6.8.6.8
3.4.6.8.6.8
3.4.6.8.6.8
3.4.6.8.6.8

#MMJT_TO_anneal_parms 43 13.364874615 24.448875340 0.218614604 0.381198696 0.248851648 0.108590140 0.279062261 0.152606064 0.110568745 0.274740398 0.348318319 0.379079795 0.062699759 0.379384167 0.436248935 0.240776351 0.251654881 0.322584484 0.238082220 0.141762759 0.357823368 0.199443800 0.171154599 0.344876867 0.306124893 0.232488348 0.168288520 0.190246307 0.147453933 0.098364901 0.337298814 0.094300303 0.250452570 0.324097193 0.171095519 0.358120202 0.098258450 0.333758519 0.406228891 0.063678255 0.339534290 0.430976144 0.347023692 0.012827194
# Graph Descriptor
# 123
# 5
# 0 0 0 19 19 
# 14
# 0 39 0
# 0 44 0
# 0 0 1
# 0 0 2
# 1 40 1
# 1 44 1
# 1 0 3
# 2 40 2
# 2 44 2
# 2 0 4
# 3 2 3
# 3 8 3
# 4 2 4
# 4 9 4