Viewer

103_3_4444692 Dupes Run TOTOPOL

Structure Data

Name

103_3_4444692

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.77

FD (T/1000 Å³)

22.788

UC volume (Å³)

1053.183

avg. TD₁₀

1151

Lattice Parameters

13.762

5.561

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 43 70 109 152 190 246 315 375 431 521 619 706
VS T1	5_{2}.6_{2}.6.6.6.6
CS T2	1 4 12 23 45 64 100 153 202 236 302 360 451 518 604 710
VS T2	5.5.5.5.6.12
CS T3	1 4 12 23 42 68 102 145 200 237 305 361 443 525 603 685
VS T3	5.5.5.5.6.12

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_4444692_bgbmin.cif
# energy = 0.773614
#FD = 22.79 T-atoms/1000 Angstroms^3

_cell_length_a           13.7623
_cell_length_b           13.7623
_cell_length_c           5.5606
_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 0.37829 0.06271 0.00000
O O_11_1 0.36638 0.00036 0.25059
O O_12_1 0.11651 0.51656 0.00027
O O_13_1 0.14571 0.29473 0.49893
Si Si2 0.22416 0.46762 0.00024
O O_22_1 0.27940 0.50015 -0.24961
O O_23_1 0.34999 0.21549 0.49964
Si Si3 0.26343 0.29589 0.49856
O O_33_1 0.24423 0.24450 0.74864

_iza_sc_Energy_eV_TO2 = 0.773614

_iza_sc_FrameworkDensity = 22.788006

_iza_sc_avgTD10 = 1149.667

loop_
_iza_sc_CoordinationSequence
1 4 12 26 43 70 109 152 190 246 315 375 431 521 619 706 
1 4 12 23 42 68 102 145 200 237 305 361 443 525 603 685 
1 4 12 23 45 64 100 153 202 236 302 360 451 518 604 710

loop_
_iza_sc_VertexSymbols
5_{2}.6_{2}.6.6.6.6
5.5.5.5.6.12
5.5.5.5.6.12

#MMJT_TO_anneal_parms 28 13.762324564 5.560595748 0.378286419 0.062708524 0.224155654 0.467622279 0.000239558 0.263425963 0.295894166 0.498558985 0.366378445 0.000359637 0.250589330 0.116514115 0.516556663 0.000270016 0.145712235 0.294733302 0.498933640 0.279399695 0.500146065 -0.249608956 0.349990786 0.215488141 0.499643237 0.244234480 0.244500421 0.748642120 0.773614212
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 6 1
# 0 26 2
# 1 11 1
# 1 26 2
# 2 25 2