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2L_2_368866

Structure Data

Name

2L_2_368866

Type Code

sql

Spacegroup

P -1

Energy (eV/TO₂)

0.09

FD (T/1000 Å³)

1.453

UC volume (Å³)

2752.301

avg. TD₁₀

222

Lattice Parameters

7.622

97.767

5.529

103.280

136.509

77.519

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_368866_2D_bgbmin.cif
# energy = 0.088385
#FD = 1.45 T-atoms/1000 Angstroms^3

_cell_length_a           7.6216
_cell_length_b           97.7667
_cell_length_c           5.5294
_cell_angle_alpha        103.2804
_cell_angle_beta         136.5090
_cell_angle_gamma        77.5189
_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 0.23668 0.00994 0.27817
O O_11_1 0.00000 1.00000 1.00000
O O_11_2 0.50000 1.00000 0.50000
O O_12_1 0.22378 0.01957 0.55327
O O_12_2 0.22443 0.01910 1.05199
Si Si2 0.23668 0.00994 0.77596
O O_22_1 0.00000 1.00000 0.50000
O O_22_2 0.50000 1.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.088385

_iza_sc_FrameworkDensity = 1.453324

_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 0.236685 0.009943 0.278174
EDGE 1 -0.236685 -0.009943 -0.278174
EDGE 1 0.763315 -0.009943 0.721826
EDGE 1 0.236678 0.009943 0.775964
EDGE 1 0.236678 0.009943 -0.224036
ATOM 2 4 0.236678 0.009943 0.775964
EDGE 2 -0.236678 -0.009943 0.224036
EDGE 2 0.763322 -0.009943 1.224036
EDGE 2 0.236685 0.009943 0.278174
EDGE 2 0.236685 0.009943 1.278174

#MMJT_TO_anneal_parms 18 7.621587918 97.766733347 5.529428832 1.802582400 2.382532003 1.352959484 0.236684845 0.009943088 0.278173863 0.236677890 0.009942552 0.775964139 0.223784436 0.019569397 0.553274505 0.224427386 0.019096057 1.051988198 0.088384928
# Graph Descriptor
# 2
# 2
# 0 0 
# 6
# 0 9 0
# 0 19 0
# 0 0 1
# 0 2 1
# 1 10 1
# 1 20 1

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2L_2_368866

CIF file

CGD file