Viewer

62_3_6083367 Dupes Run TOTOPOL

Structure Data

Name

62_3_6083367

Type Code

BOF

Spacegroup

P n m a

Energy (eV/TO₂)

0.56

FD (T/1000 Å³)

28.591

UC volume (Å³)

839.432

avg. TD₁₀

881

Lattice Parameters

7.198

14.017

8.320

90.000

Topological Data

CS and VS

CS T1	1 4 11 20 35 60 84 108 142 187 228 268 323 389 447 497
VS T1	4.5.5.6_{2}.6.6_{2}
CS T2	1 4 11 21 35 59 84 110 141 185 229 271 321 384 445 505
VS T2	4.5.5.6.6.10
CS T3	1 4 10 22 38 56 81 113 146 182 227 275 324 377 443 511
VS T3	4.4.5.10_{2}.6.6_{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 1.011

data_62_3_6083367_bgbmin.cif
# energy = 0.555429
#FD = 28.59 T-atoms/1000 Angstroms^3

_cell_length_a           7.1978
_cell_length_b           14.0174
_cell_length_c           8.3199
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_Int_Tables_number 62

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.39133 0.14686 0.67407
O O_11_1 0.43961 0.25000 0.73736
O O_12_1 0.18539 0.15797 0.60101
O O_13_1 0.36426 0.08190 0.83341
O O_13_2 0.55791 0.11739 0.54235
Si Si2 0.12499 0.14510 0.42462
O O_22_1 0.18516 0.25000 0.33790
O O_23_1 0.24782 0.04876 0.42478
O O_23_2 -0.08965 0.10999 0.38616
Si Si3 0.25248 0.06045 0.00000

_iza_sc_Energy_eV_TO2 = 0.555429

_iza_sc_FrameworkDensity = 28.590865

_iza_sc_avgTD10 = 880.000

loop_
_iza_sc_CoordinationSequence
1 4 11 20 35 60 84 108 142 187 228 268 323 389 447 497 
1 4 10 22 38 56 81 113 146 182 227 275 324 377 443 511 
1 4 11 21 35 59 84 110 141 185 229 271 321 384 445 505

loop_
_iza_sc_VertexSymbols
4.5.5.6_{2}.6.6_{2}
4.4.5.10_{2}.6.6_{2}
4.5.5.6.6.10

#MMJT_TO_anneal_parms 31 7.197833978 14.017350043 8.319863523 0.391325144 0.146864684 0.674068299 0.124988157 0.145104528 0.424616425 0.252482638 0.060448248 0.000000654 0.439614125 0.737362432 0.185386274 0.157970812 0.601006171 0.364257447 0.081902960 0.833407150 0.557914803 0.117385366 0.542354891 0.185159884 0.337898235 0.247822440 0.048756054 0.424781142 -0.089645087 0.109993138 0.386157389 0.555429071
# Graph Descriptor
# 62
# 3
# 0 0 0 
# 7
# 0 19 0
# 0 0 1
# 0 1 2
# 0 15 2
# 1 19 1
# 1 3 2
# 1 17 2