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11L_2_13220

Structure Data

Name

11L_2_13220

Type Code

n/a

Spacegroup

P 21/m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

8.141

UC volume (Å³)

982.662

avg. TD₁₀

Lattice Parameters

12.720

27.938

2.785

90.000

96.787

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_13220_1D_bgbmin.cif
# energy = 0.117138
#FD = 8.14 T-atoms/1000 Angstroms^3

_cell_length_a           12.7197
_cell_length_b           27.9375
_cell_length_c           2.7848
_cell_angle_alpha        90.0000
_cell_angle_beta         96.7874
_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 0.98864 0.08035 0.99290
O O_11_1 0.97934 0.11136 1.48799
O O_12_1 0.10168 0.05330 1.05391
O O_12_2 0.89576 0.04085 0.94335
Si Si2 0.17698 0.00655 0.09541
O O_22_1 0.24618 0.00681 -0.36690

_iza_sc_Energy_eV_TO2 = 0.117138

_iza_sc_FrameworkDensity = 8.141046

_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 0.988640 0.080354 0.992897
EDGE 1 0.988640 0.080354 1.992897
EDGE 1 1.176981 0.006548 1.095413
EDGE 1 0.823019 -0.006548 0.904587
EDGE 1 0.988640 0.080354 -0.007103
ATOM 2 4 0.176981 0.006548 0.095413
EDGE 2 0.176981 0.006548 1.095413
EDGE 2 -0.011360 0.080354 -0.007103
EDGE 2 0.011360 -0.080354 0.007103
EDGE 2 0.176981 0.006548 -0.904587

#MMJT_TO_anneal_parms 22 12.719655245 27.937515209 2.784845269 1.689257961 0.988639974 0.080353727 0.992897422 0.176980767 0.006547641 0.095413265 0.979343625 0.111355462 1.487994548 0.101684822 0.053296042 1.053910686 0.895760703 0.040849764 0.943350006 0.246180948 0.006812699 -0.366901331 0.117138400
# Graph Descriptor
# 11
# 2
# 0 0 
# 4
# 0 1 0
# 0 4 1
# 0 13 1
# 1 1 1

Viewer

11L_2_13220

CIF file

CGD file