Viewer

103_3_3635832 Dupes Run TOTOPOL

Structure Data

Name

103_3_3635832

Type Code

n/a

Spacegroup

103

P 4 c c

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

22.481

UC volume (Å³)

1067.580

avg. TD₁₀

901

Lattice Parameters

14.603

5.006

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548
VS T1	4.6_{3}.6.6.6_{2}.6_{2}
CS T2	1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534
VS T2	4.6_{3}.6.6.6_{2}.6_{2}
CS T3	1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528
VS T3	4.4.6_{2}.8_{6}.6_{3}.6_{3}

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_3635832_bgbmin.cif
# energy = 0.481603
#FD = 22.48 T-atoms/1000 Angstroms^3

_cell_length_a           14.6027
_cell_length_b           14.6027
_cell_length_c           5.0065
_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 0.37703 0.05808 0.00000
O O_11_1 0.36931 -0.03477 0.18098
O O_12_1 0.47213 0.11873 0.02940
O O_13_1 0.29411 0.11480 0.14703
Si Si2 0.50000 0.23271 0.00006
O O_22_1 0.54475 0.28620 0.26020
O O_23_1 0.24306 0.59641 0.32896
Si Si3 0.29686 0.21297 0.30280
O O_33_1 0.26926 0.22302 0.61764

_iza_sc_Energy_eV_TO2 = 0.481603

_iza_sc_FrameworkDensity = 22.480748

_iza_sc_avgTD10 = 899.667

loop_
_iza_sc_CoordinationSequence
1 4 11 22 36 57 85 117 153 192 236 291 357 417 467 534 
1 4 10 20 33 51 77 109 147 192 227 277 344 411 468 528 
1 4 11 22 36 52 79 122 161 192 234 292 360 422 481 548

loop_
_iza_sc_VertexSymbols
4.6_{3}.6.6.6_{2}.6_{2}
4.4.6_{2}.8_{6}.6_{3}.6_{3}
4.6_{3}.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 28 14.602673524 5.006517394 0.377033537 0.058084598 0.499999834 0.232711633 0.000061418 0.296860053 0.212969285 0.302800759 0.369305374 -0.034771267 0.180977713 0.472133705 0.118725117 0.029403369 0.294114370 0.114799867 0.147025444 0.544748924 0.286198671 0.260195467 0.243060592 0.596413086 0.328960762 0.269264132 0.223022744 0.617640402 0.481603419
# Graph Descriptor
# 103
# 3
# 0 0 0 
# 6
# 0 9 0
# 0 0 1
# 0 0 2
# 1 15 1
# 1 16 2
# 2 25 2