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12L_1_184

Structure Data

Name

12L_1_184

Type Code

sql

Spacegroup

C 2/m

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

2.991

UC volume (Å³)

1337.151

avg. TD₁₀

222

Lattice Parameters

95.127

5.218

2.786

90.000

104.781

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	4.4.4.4.0.0

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_1_184_2D_bgbmin.cif
# energy = 0.130047
#FD = 2.99 T-atoms/1000 Angstroms^3

_cell_length_a           95.1272
_cell_length_b           5.2177
_cell_length_c           2.7862
_cell_angle_alpha        90.0000
_cell_angle_beta         104.7814
_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 0.26026 0.00000 0.08936
O O_11_1 0.26973 0.00000 -0.32808
O O_11_2 0.25000 0.25000 1.00000

_iza_sc_Energy_eV_TO2 = 0.130047

_iza_sc_FrameworkDensity = 2.991394

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.260257 0.000000 0.089362
EDGE 1 0.260257 0.000000 1.089362
EDGE 1 0.239743 0.500000 -0.089362
EDGE 1 0.260257 0.000000 -0.910638
EDGE 1 0.239743 -0.500000 -0.089362

#MMJT_TO_anneal_parms 8 95.127243071 5.217743002 2.786213445 1.828779695 0.260257089 0.089362454 0.269734995 -0.328077890 0.130046935
# Graph Descriptor
# 12
# 1
# 16 
# 2
# 0 1 0
# 0 15 0

Viewer

12L_1_184

CIF file

CGD file