Viewer

12L_2_2822

Structure Data

Name

12L_2_2822

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.94

FD (T/1000 Å³)

33.133

UC volume (Å³)

482.902

avg. TD₁₀

676

Lattice Parameters

6.654

27.187

2.872

90.000

111.670

90.000

Topological Data

CS and VS

CS T1	1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220
VS T1	4.6_{3}.4.8_{2}.8_{3}.10_{2}
CS T2	1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220
VS T2	4.6_{2}.4.8_{2}.6.6

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 1.021

data_12L_2_2822_2D_bgbmin.cif
# energy = 0.936649
#FD = 33.13 T-atoms/1000 Angstroms^3

_cell_length_a           6.6544
_cell_length_b           27.1874
_cell_length_c           2.8722
_cell_angle_alpha        90.0000
_cell_angle_beta         111.6700
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23854 0.16323 0.49896
O O_11_1 0.31678 0.18832 1.06993
O O_11_2 0.00000 0.16922 0.50000
O O_12_1 0.27002 0.10636 1.34890
Si Si2 0.24699 0.05477 0.99999
O O_22_1 0.00000 0.05285 0.50000
O O_22_2 0.50000 0.04818 1.00000
O O_22_3 0.24839 0.00000 1.24844

_iza_sc_Energy_eV_TO2 = 0.936649

_iza_sc_FrameworkDensity = 33.133168

_iza_sc_avgTD10 = 675.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 59 76 92 108 124 140 156 172 188 204 220 
1 4 10 22 40 59 76 92 108 124 140 156 172 188 204 220

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{2}.6.6
4.6_{3}.4.8_{2}.8_{3}.10_{2}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.238543 0.163234 0.498959
EDGE 1 0.238543 0.163234 1.498959
EDGE 1 -0.238543 0.163234 0.501041
EDGE 1 0.246987 0.054765 -0.000011
EDGE 1 0.238543 0.163234 -0.501041
ATOM 2 4 0.246987 0.054765 0.999989
EDGE 2 -0.246987 0.054765 0.000011
EDGE 2 0.753013 0.054765 1.000011
EDGE 2 0.246987 -0.054765 0.999989
EDGE 2 0.238543 0.163234 1.498959

#MMJT_TO_anneal_parms 21 6.654394033 27.187429992 2.872184700 1.949009857 0.238543288 0.163233906 0.498958593 0.246987015 0.054765469 0.999988830 0.316782375 0.188322787 1.069930482 0.169224943 0.270021434 0.106355447 1.348897167 0.052847000 0.048177692 0.248393461 1.248439074 0.936648578
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 1 0
# 0 4 0
# 0 2 1
# 1 4 1
# 1 8 1
# 1 18 1

Viewer

12L_2_2822

CIF file

CGD file