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5L_2_27055

Structure Data

Name

5L_2_27055

Type Code

kgm

Spacegroup

C 2

Energy (eV/TO₂)

0.65

FD (T/1000 Å³)

10.208

UC volume (Å³)

587.801

avg. TD₁₀

250

Lattice Parameters

25.990

4.788

13.888

90.000

160.114

90.000

Topological Data

CS and VS

CS T1	1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62
VS T1	3.3.6.6.0.0

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_5L_2_27055_2D_bgbmin.cif
# energy = 0.651623
#FD = 10.21 T-atoms/1000 Angstroms^3

_cell_length_a           25.9899
_cell_length_b           4.7876
_cell_length_c           13.8878
_cell_angle_alpha        90.0000
_cell_angle_beta         160.1138
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2'
_symmetry_Int_Tables_number 5

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21735 0.00000 0.48348
O O_11_1 0.20189 0.34168 0.46226
O O_12_1 0.36222 -0.05920 0.80480
O O_12_2 0.44228 0.32912 0.80711
Si Si2 0.50000 0.13349 1.00000

_iza_sc_Energy_eV_TO2 = 0.651623

_iza_sc_FrameworkDensity = 10.207612

_iza_sc_avgTD10 = 249.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62 
1 4 8 14 18 22 28 30 38 38 48 46 58 54 68 62

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.217352 0.000000 0.483479
EDGE 1 0.282648 0.500000 0.516521
EDGE 1 0.500000 0.133489 1.000000
EDGE 1 0.000000 -0.366511 0.000000
EDGE 1 0.282648 -0.500000 0.516521
ATOM 2 4 0.500000 0.133489 1.000000
EDGE 2 0.217352 0.000000 0.483479
EDGE 2 0.717352 0.500000 1.483479
EDGE 2 0.782648 0.000000 1.516521
EDGE 2 0.282648 0.500000 0.516521

#MMJT_TO_anneal_parms 16 25.989877859 4.787577857 13.887774069 2.794513022 0.217351746 0.483478915 0.133488537 0.201889063 0.341683932 0.462259558 0.362223711 -0.059202445 0.804798955 0.442282876 0.329120192 0.807110848 0.651623082
# Graph Descriptor
# 5
# 2
# 0 6 
# 3
# 0 22 0
# 0 0 1
# 0 14 1

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5L_2_27055

CIF file

CGD file