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11L_2_24422

Structure Data

Name

11L_2_24422

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

9.454

UC volume (Å³)

846.178

avg. TD₁₀

Lattice Parameters

10.371

29.772

11.174

90.000

165.803

90.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_11L_2_24422_1D_bgbmin.cif
# energy = 0.111490
#FD = 9.45 T-atoms/1000 Angstroms^3

_cell_length_a           10.3715
_cell_length_b           29.7723
_cell_length_c           11.1736
_cell_angle_alpha        90.0000
_cell_angle_beta         165.8032
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/m'
_symmetry_Int_Tables_number 11

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.64835 0.00729 0.86433
O O_11_1 1.01104 0.00398 1.31194
O O_12_1 0.76356 0.05465 0.90182
O O_12_2 0.83085 -0.03277 0.94090
Si Si2 0.99356 0.07433 0.98405
O O_22_1 0.52729 0.10274 0.49630

_iza_sc_Energy_eV_TO2 = 0.111490

_iza_sc_FrameworkDensity = 9.454275

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.648350 0.007293 0.864330
EDGE 1 1.648350 0.007293 1.864330
EDGE 1 0.993563 0.074331 0.984053
EDGE 1 1.006437 -0.074331 1.015947
EDGE 1 -0.351650 0.007293 -0.135670
ATOM 2 4 0.993563 0.074331 0.984053
EDGE 2 1.993563 0.074331 1.984053
EDGE 2 0.648350 0.007293 0.864330
EDGE 2 1.351650 -0.007293 1.135670
EDGE 2 -0.006437 0.074331 -0.015947

#MMJT_TO_anneal_parms 22 10.371478343 29.772349309 11.173565201 2.893810887 0.648350451 0.007292581 0.864329695 0.993562587 0.074331454 0.984052518 1.011036241 0.003975034 1.311942920 0.763556623 0.054652262 0.901818251 0.830854083 -0.032770995 0.940901307 0.527285586 0.102742064 0.496298828 0.111489840
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 0 1
# 0 17 1
# 1 4 1

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11L_2_24422

CIF file

CGD file