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12L_2_66400

Structure Data

Name

12L_2_66400

Type Code

cqd

Spacegroup

C 2/m

Energy (eV/TO₂)

0.86

FD (T/1000 Å³)

8.458

UC volume (Å³)

1891.695

avg. TD₁₀

201

Lattice Parameters

8.723

15.138

14.329

90.000

88.988

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_66400_2D_bgbmin.cif
# energy = 0.855310
#FD = 8.46 T-atoms/1000 Angstroms^3

_cell_length_a           8.7226
_cell_length_b           15.1376
_cell_length_c           14.3290
_cell_angle_alpha        90.0000
_cell_angle_beta         88.9880
_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 0.13572 0.25000 0.07606
O O_11_1 0.00000 0.25794 1.00000
O O_11_2 0.25000 0.25000 1.00000
O O_12_1 0.20177 0.15217 1.09876
O O_12_2 0.26731 0.15576 0.90840
Si Si2 0.18698 0.09781 0.99962
O O_22_1 0.00000 0.08606 1.00000
O O_22_2 0.26464 0.00000 1.00713

_iza_sc_Energy_eV_TO2 = 0.855310

_iza_sc_FrameworkDensity = 8.458003

_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 0.135722 0.249999 0.076063
EDGE 1 -0.135722 0.249999 -0.076063
EDGE 1 0.364278 0.250001 -0.076063
EDGE 1 0.186979 0.097807 -0.000384
EDGE 1 0.313021 0.402193 0.000384
ATOM 2 4 0.186979 0.097807 0.999616
EDGE 2 -0.186979 0.097807 1.000384
EDGE 2 0.186979 -0.097807 0.999616
EDGE 2 0.135722 0.249999 1.076063
EDGE 2 0.364278 0.250001 0.923937

#MMJT_TO_anneal_parms 20 8.722614814 15.137561903 14.329046402 1.553133906 0.135721631 0.249999456 0.076062972 0.186979117 0.097807231 0.999615834 0.257936415 0.201772885 0.152168924 1.098763897 0.267307658 0.155759505 0.908396419 0.086057409 0.264636184 1.007127477 0.855310016
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 15 0
# 0 2 1
# 0 16 1
# 1 5 1
# 1 18 1

Viewer

12L_2_66400

CIF file

CGD file