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2L_2_199234

Structure Data

Name

2L_2_199234

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

1.440

UC volume (Å³)

2778.697

avg. TD₁₀

222

Lattice Parameters

95.957

7.622

5.246

133.493

88.436

93.153

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	4.4.4.4.0.0

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_199234_2D_bgbmin.cif
# energy = 0.088385
#FD = 1.44 T-atoms/1000 Angstroms^3

_cell_length_a           95.9574
_cell_length_b           7.6218
_cell_length_c           5.2456
_cell_angle_alpha        133.4928
_cell_angle_beta         88.4358
_cell_angle_gamma        93.1527
_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 0.00985 0.00964 0.25473
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.00000 1.00000 0.50000
O O_12_1 0.01938 0.26681 0.50715
O O_12_2 0.01892 -0.23360 1.00696
Si Si2 0.00985 0.50743 0.75251
O O_22_1 0.00000 0.50000 0.50000
O O_22_2 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 1.439512

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.009848 0.009639 0.254725
EDGE 1 -0.009848 -0.009639 -0.254725
EDGE 1 -0.009848 -0.009639 0.745275
EDGE 1 0.009848 0.507428 0.752507
EDGE 1 0.009848 -0.492572 -0.247493
ATOM 2 4 0.009848 0.507428 0.752507
EDGE 2 -0.009848 0.492572 0.247493
EDGE 2 -0.009848 0.492572 1.247493
EDGE 2 0.009848 0.009639 0.254725
EDGE 2 0.009848 1.009639 1.254725

#MMJT_TO_anneal_parms 18 95.957398959 7.621834915 5.245613138 2.329888295 1.543496407 1.625821448 0.009848380 0.009639191 0.254725048 0.009848500 0.507427669 0.752507055 0.019383325 0.266808597 0.507148285 0.018915157 -0.233604929 1.006958810 0.088384963
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 0 1
# 0 8 1
# 1 13 1
# 1 14 1

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2L_2_199234

CIF file

CGD file