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2L_2_408830

Structure Data

Name

2L_2_408830

Type Code

cqe

Spacegroup

P -1

Energy (eV/TO₂)

0.64

FD (T/1000 Å³)

11.003

UC volume (Å³)

363.539

avg. TD₁₀

216

Lattice Parameters

9.922

11.233

11.481

154.307

89.374

109.713

Topological Data

CS and VS

CS T1	1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65
VS T1	3.4.3.6.0.0
CS T2	1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55
VS T2	3.6.4.6.0.0

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_2L_2_408830_2D_bgbmin.cif
# energy = 0.638569
#FD = 11.00 T-atoms/1000 Angstroms^3

_cell_length_a           9.9217
_cell_length_b           11.2332
_cell_length_c           11.4812
_cell_angle_alpha        154.3067
_cell_angle_beta         89.3741
_cell_angle_gamma        109.7129
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22916 0.30875 0.32407
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.23193 0.42910 0.56792
O O_12_2 0.26971 0.04602 0.09739
O O_12_3 0.40713 -0.28211 0.59332
Si Si2 0.36766 0.90995 0.01981
O O_22_1 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.638569

_iza_sc_FrameworkDensity = 11.002860

_iza_sc_avgTD10 = 215.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 16 20 22 28 32 33 40 44 44 52 56 55 
1 4 7 13 15 18 26 26 29 39 37 40 52 48 51 65

loop_
_iza_sc_VertexSymbols
3.6.4.6.0.0
3.4.3.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.229160 0.308748 0.324071
EDGE 1 -0.229160 -0.308748 -0.324071
EDGE 1 0.367660 0.909953 1.019810
EDGE 1 0.367660 -0.090047 0.019810
EDGE 1 0.632340 1.090047 0.980190
ATOM 2 4 0.367660 0.909953 0.019810
EDGE 2 0.632340 1.090047 -0.019810
EDGE 2 0.229160 0.308748 -0.675929
EDGE 2 0.229160 1.308748 0.324071
EDGE 2 0.770840 1.691252 0.675929

#MMJT_TO_anneal_parms 21 9.921731161 11.233230994 11.481215544 2.693159865 1.559872354 1.914851547 0.229160153 0.308748263 0.324071086 0.367659590 0.909952658 0.019810074 0.231933918 0.429099336 0.567918064 0.269712717 0.046018199 0.097393842 0.407131522 -0.282105918 0.593317005 0.638569271
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 1 1
# 0 6 1
# 0 25 1
# 1 24 1

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2L_2_408830

CIF file

CGD file