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12L_2_91790

Structure Data

Name

12L_2_91790

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

6.300

UC volume (Å³)

2539.670

avg. TD₁₀

201

Lattice Parameters

9.733

14.096

19.713

90.000

110.105

90.000

Topological Data

CS and VS

CS T1	1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55
VS T1	3.4.4.8.0.0
CS T2	1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54
VS T2	3.4.3.8.0.0

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_91790_2D_bgbmin.cif
# energy = 0.626764
#FD = 6.30 T-atoms/1000 Angstroms^3

_cell_length_a           9.7326
_cell_length_b           14.0961
_cell_length_c           19.7130
_cell_angle_alpha        90.0000
_cell_angle_beta         110.1045
_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 0.10629 0.20667 0.45276
O O_11_1 0.00000 0.19299 0.50000
O O_11_2 0.25000 0.25000 0.50000
O O_12_1 0.20762 0.11559 0.45101
O O_12_2 0.40514 0.19069 0.58745
Si Si2 0.36281 0.10088 0.52750
O O_22_1 0.50000 0.09415 0.50000
O O_22_2 0.35082 0.00000 0.56587

_iza_sc_Energy_eV_TO2 = 0.626764

_iza_sc_FrameworkDensity = 6.300020

_iza_sc_avgTD10 = 200.000

loop_
_iza_sc_CoordinationSequence
1 4 7 11 15 17 22 26 28 33 37 39 43 48 50 54 
1 4 7 10 15 19 21 25 30 32 35 41 44 46 51 55

loop_
_iza_sc_VertexSymbols
3.4.3.8.0.0
3.4.4.8.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.106289 0.206666 0.452756
EDGE 1 -0.106289 0.206666 0.547244
EDGE 1 0.393711 0.293334 0.547244
EDGE 1 0.362807 0.100878 0.527503
EDGE 1 0.137193 0.399122 0.472497
ATOM 2 4 0.362807 0.100878 0.527503
EDGE 2 0.637193 0.100878 0.472497
EDGE 2 0.362807 -0.100878 0.527503
EDGE 2 0.106289 0.206666 0.452756
EDGE 2 0.393711 0.293334 0.547244

#MMJT_TO_anneal_parms 20 9.732612851 14.096103459 19.713004148 1.921685934 0.106288673 0.206666156 0.452755672 0.362806951 0.100877993 0.527502903 0.192985296 0.207618894 0.115592320 0.451009040 0.405140354 0.190690078 0.587445697 0.094152207 0.350823181 0.565872036 0.626764115
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 4 0
# 0 16 0
# 0 0 1
# 0 16 1
# 1 7 1
# 1 18 1

Viewer

12L_2_91790

CIF file

CGD file