Viewer

103_3_4442479 Dupes Run TOTOPOL

Structure Data

Name

103_3_4442479

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

20.585

UC volume (Å³)

1165.906

avg. TD₁₀

812

Lattice Parameters

14.828

5.303

90.000

Topological Data

CS and VS

CS T1	1 4 8 20 32 50 62 92 135 184 221 230 294 376 470 482
VS T1	3.3.7_{3}.7_{3}.16_{35}.0
CS T2	1 4 12 25 30 50 78 114 137 156 203 270 342 360 398 476
VS T2	6.6.6.6.6_{3}.6_{3}
CS T3	1 4 10 21 34 48 70 101 137 180 207 257 296 398 430 481
VS T3	3.6_{5}.7.7.7_{2}.7_{2}

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_4442479_bgbmin.cif
# energy = 0.501176
#FD = 20.58 T-atoms/1000 Angstroms^3

_cell_length_a           14.8283
_cell_length_b           14.8283
_cell_length_c           5.3025
_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 0.42859 0.06404 0.00000
O O_11_1 0.41119 0.00895 0.26495
O O_12_1 0.13324 0.47988 0.04628
O O_12_2 0.13378 0.34993 0.40894
Si Si2 0.19710 0.40132 0.19927
O O_23_1 0.26326 0.33473 0.02191
O O_23_2 0.27397 0.43705 0.38867
Si Si3 0.37734 0.35569 0.00000
O O_33_1 0.42273 0.38986 0.26417

_iza_sc_Energy_eV_TO2 = 0.501176

_iza_sc_FrameworkDensity = 20.584946

_iza_sc_avgTD10 = 810.667

loop_
_iza_sc_CoordinationSequence
1 4 12 25 30 50 78 114 137 156 203 270 342 360 398 476 
1 4 10 21 34 48 70 101 137 180 207 257 296 398 430 481 
1 4 8 20 32 50 62 92 135 184 221 230 294 376 470 482

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{3}.6_{3}
3.6_{5}.7.7.7_{2}.7_{2}
3.3.7_{3}.7_{3}.16_{35}.0

#MMJT_TO_anneal_parms 28 14.828290862 5.302483451 0.428589503 0.064038411 0.197096044 0.401322644 0.199270459 0.377339635 0.355692896 0.000002353 0.411185458 0.008947706 0.264946223 0.133239513 0.479878131 0.046283366 0.133780932 0.349934149 0.408943264 0.263256993 0.334728878 0.021906388 0.273974130 0.437048811 0.388669131 0.422734849 0.389858993 0.264167725 0.501176154
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 6 1
# 0 26 1
# 1 0 2
# 1 25 2
# 2 25 2