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12L_2_127682

Structure Data

Name

12L_2_127682

Type Code

bew

Spacegroup

C 2/m

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

9.755

UC volume (Å³)

1230.167

avg. TD₁₀

221

Lattice Parameters

23.915

10.636

36.459

90.000

172.377

90.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.3.6.0.0
CS T2	1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62
VS T2	3.3.6.6.0.0

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_127682_2D_bgbmin.cif
# energy = 0.979857
#FD = 9.75 T-atoms/1000 Angstroms^3

_cell_length_a           23.9150
_cell_length_b           10.6361
_cell_length_c           36.4587
_cell_angle_alpha        90.0000
_cell_angle_beta         172.3772
_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 0.18807 0.11691 0.47467
O O_11_1 0.25000 0.25000 0.50000
O O_11_2 0.19566 0.00000 0.45038
O O_12_1 0.27712 0.16712 0.82200
O O_12_2 0.36512 0.16076 0.21717
Si Si2 0.50000 0.24998 1.00000

_iza_sc_Energy_eV_TO2 = 0.979857

_iza_sc_FrameworkDensity = 9.754757

_iza_sc_avgTD10 = 220.333

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 6 14 14 22 22 30 30 38 38 46 46 54 54 62

loop_
_iza_sc_VertexSymbols
3.6.3.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.188075 0.116907 0.474668
EDGE 1 0.311925 0.383093 0.525332
EDGE 1 0.188075 -0.116907 0.474668
EDGE 1 -0.500000 0.249985 0.000000
EDGE 1 1.000000 0.250015 1.000000
ATOM 2 4 0.500000 0.249985 1.000000
EDGE 2 -0.188075 0.116907 0.525332
EDGE 2 -0.311925 0.383093 0.474668
EDGE 2 1.188075 0.116907 1.474668
EDGE 2 1.311925 0.383093 1.525332

#MMJT_TO_anneal_parms 16 23.915028002 10.636106599 36.458690458 3.008549634 0.188074680 0.116907441 0.474668106 0.249984817 0.195657961 0.450382667 0.277121146 0.167123434 0.822000556 0.365118743 0.160763264 0.217173805 0.979857397
# Graph Descriptor
# 12
# 2
# 0 6 
# 4
# 0 16 0
# 0 18 0
# 0 4 1
# 0 21 1

Viewer

12L_2_127682

CIF file

CGD file