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12L_2_77425

Structure Data

Name

12L_2_77425

Type Code

n/a

Spacegroup

C 2/m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

14.088

UC volume (Å³)

1135.708

avg. TD₁₀

303

Lattice Parameters

9.013

24.202

5.206

90.000

89.975

90.000

Topological Data

CS and VS

CS T1	1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87
VS T1	4.6.4.6.4.6

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_77425_2D_bgbmin.cif
# energy = 0.009843
#FD = 14.09 T-atoms/1000 Angstroms^3

_cell_length_a           9.0132
_cell_length_b           24.2024
_cell_length_c           5.2063
_cell_angle_alpha        90.0000
_cell_angle_beta         89.9745
_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 0.16506 0.06672 0.05436
O O_11_1 0.00000 0.09068 1.00000
O O_11_2 0.16043 0.00000 0.05339
O O_12_1 0.22272 0.08827 0.33197
O O_12_2 0.27729 0.08805 0.83194
Si Si2 0.33490 0.06673 0.55394
O O_22_1 0.50000 0.09074 0.50000
O O_22_2 0.33950 0.00000 0.55175

_iza_sc_Energy_eV_TO2 = 0.009843

_iza_sc_FrameworkDensity = 14.088088

_iza_sc_avgTD10 = 302.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87 
1 4 9 15 21 27 33 39 45 51 57 63 69 75 81 87

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
4.6.4.6.4.6

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.165058 0.066723 0.054360
EDGE 1 -0.165058 0.066723 -0.054360
EDGE 1 0.165058 -0.066723 0.054360
EDGE 1 0.334902 0.066728 0.553935
EDGE 1 0.334902 0.066728 -0.446065
ATOM 2 4 0.334902 0.066728 0.553935
EDGE 2 0.665098 0.066728 0.446065
EDGE 2 0.334902 -0.066728 0.553935
EDGE 2 0.165058 0.066723 0.054360
EDGE 2 0.165058 0.066723 1.054360

#MMJT_TO_anneal_parms 22 9.013169035 24.202353572 5.206344080 1.570351259 0.165058226 0.066722505 0.054359661 0.334902447 0.066728353 0.553935052 0.090676684 0.160427316 0.053390320 0.222715737 0.088273317 0.331971017 0.277285063 0.088050509 0.831936246 0.090736371 0.339501200 0.551749594 0.009842657
# Graph Descriptor
# 12
# 2
# 0 0 
# 6
# 0 3 0
# 0 18 0
# 0 0 1
# 0 2 1
# 1 7 1
# 1 18 1

Viewer

12L_2_77425

CIF file

CGD file