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53L_2_5166

Structure Data

Name

53L_2_5166

Type Code

sql

Spacegroup

P m n a

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

1.412

UC volume (Å³)

5666.762

avg. TD₁₀

222

Lattice Parameters

5.594

99.949

10.135

90.000

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_53L_2_5166_2D_bgbmin.cif
# energy = 0.125976
#FD = 1.41 T-atoms/1000 Angstroms^3

_cell_length_a           5.5941
_cell_length_b           99.9486
_cell_length_c           10.1351
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m n a'
_symmetry_Int_Tables_number 53

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.01251 0.10092
O O_11_1 0.00000 1.00000 0.00000
O O_12_1 0.24998 0.02076 0.07950
O O_12_2 0.00000 0.00662 0.24998
Si Si2 0.50000 0.01251 0.10094
O O_22_1 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.125976

_iza_sc_FrameworkDensity = 1.411746

_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 0.000000 0.012508 0.100919
EDGE 1 0.000000 -0.012508 -0.100919
EDGE 1 0.500000 0.012513 0.100935
EDGE 1 0.000000 0.012513 0.399065
EDGE 1 -0.500000 0.012513 0.100935
ATOM 2 4 0.500000 0.012513 0.100935
EDGE 2 0.500000 -0.012513 -0.100935
EDGE 2 0.000000 0.012508 0.100919
EDGE 2 0.500000 0.012508 0.399081
EDGE 2 1.000000 0.012508 0.100919

#MMJT_TO_anneal_parms 12 5.594068715 99.948625181 10.135118056 0.012508325 0.100919416 0.012512880 0.100935084 0.249983687 0.020759187 0.079496282 0.006620806 0.249983451 0.125976084
# Graph Descriptor
# 53
# 2
# 11 12 
# 4
# 0 6 0
# 0 0 1
# 0 3 1
# 1 6 1

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53L_2_5166

CIF file

CGD file