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103_3_3668180 Dupes Run TOTOPOL

Structure Data

Name

103_3_3668180

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.93

FD (T/1000 Å³)

28.540

UC volume (Å³)

840.913

avg. TD₁₀

1296

Lattice Parameters

12.093

5.750

90.000

Topological Data

CS and VS

CS T1	1 4 12 24 43 85 114 168 216 257 369 390 506 582 627 845
VS T1	5.5.5.5.8.0
CS T2	1 4 12 26 55 78 123 168 208 296 320 436 488 560 719 720
VS T2	5.5.5.5.6_{2}.8
CS T3	1 4 12 28 48 85 116 165 225 265 351 405 500 596 650 791
VS T3	5_{2}.6.6.6.10.10

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_103_3_3668180_bgbmin.cif
# energy = 0.929921
#FD = 28.54 T-atoms/1000 Angstroms^3

_cell_length_a           12.0930
_cell_length_b           12.0930
_cell_length_c           5.7502
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 c c'
_symmetry_Int_Tables_number 103

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32108 0.00000 0.00000
O O_11_1 0.38936 -0.00188 0.24829
O O_12_1 0.23178 0.09176 0.03667
O O_12_2 0.12549 0.26260 -0.02266
Si Si2 0.25809 0.21986 0.01935
O O_23_1 0.32993 0.29105 0.23046
O O_23_2 0.21092 0.36338 0.33108
Si Si3 0.31909 0.42856 0.26120
O O_33_1 0.33498 0.50496 0.50466

_iza_sc_Energy_eV_TO2 = 0.929921

_iza_sc_FrameworkDensity = 28.540282

_iza_sc_avgTD10 = 1294.667

loop_
_iza_sc_CoordinationSequence
1 4 12 24 43 85 114 168 216 257 369 390 506 582 627 845 
1 4 12 26 55 78 123 168 208 296 320 436 488 560 719 720 
1 4 12 28 48 85 116 165 225 265 351 405 500 596 650 791

loop_
_iza_sc_VertexSymbols
5.5.5.5.8.0
5.5.5.5.6_{2}.8
5_{2}.6.6.6.10.10

#MMJT_TO_anneal_parms 28 12.093024263 5.750202505 0.321083541 0.000000000 0.258092426 0.219856961 0.019352982 0.319094108 0.428561993 0.261195466 0.389355180 -0.001880550 0.248286981 0.231777433 0.091757585 0.036665828 0.125490431 0.262599591 -0.022660325 0.329930162 0.291050126 0.230460844 0.210921847 0.363376269 0.331076045 0.334978338 0.504958176 0.504663334 0.929920982
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 7 1
# 1 0 2
# 1 26 2
# 2 11 2