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11L_2_24316

Structure Data

Name

11L_2_24316

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.11

FD (T/1000 Å³)

15.591

UC volume (Å³)

513.127

avg. TD₁₀

Lattice Parameters

9.146

20.547

9.040

90.000

162.420

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_24316_1D_bgbmin.cif
# energy = 0.110456
#FD = 15.59 T-atoms/1000 Angstroms^3

_cell_length_a           9.1463
_cell_length_b           20.5470
_cell_length_c           9.0400
_cell_angle_alpha        90.0000
_cell_angle_beta         162.4199
_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 0.09125 0.00434 0.84490
O O_11_1 0.62739 -0.00331 1.28536
O O_12_1 0.06327 0.07556 0.89460
O O_12_2 1.04319 -0.05005 0.92580
Si Si2 0.00180 0.10778 0.99789
O O_22_1 -0.50557 0.14939 0.51021

_iza_sc_Energy_eV_TO2 = 0.110456

_iza_sc_FrameworkDensity = 15.590651

_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 0.091249 0.004335 0.844898
EDGE 1 1.091249 0.004335 1.844898
EDGE 1 0.001799 0.107776 0.997888
EDGE 1 -0.001799 -0.107776 1.002112
EDGE 1 -0.908751 0.004335 -0.155102
ATOM 2 4 0.001799 0.107776 0.997888
EDGE 2 1.001799 0.107776 1.997888
EDGE 2 0.091249 0.004335 0.844898
EDGE 2 -0.091249 -0.004335 1.155102
EDGE 2 -0.998201 0.107776 -0.002112

#MMJT_TO_anneal_parms 22 9.146290411 20.547034377 9.040018159 2.834762357 0.091248685 0.004335357 0.844897686 0.001798645 0.107775612 0.997887806 0.627388948 -0.003308950 1.285357627 0.063272627 0.075556528 0.894598104 1.043187772 -0.050050352 0.925797430 -0.505571541 0.149391569 0.510205571 0.110455700
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 4 0
# 0 0 1
# 0 11 1
# 1 4 1

Viewer

11L_2_24316

CIF file

CGD file