Viewer

51L_2_3174

Structure Data

Name

51L_2_3174

Type Code

sql

Spacegroup

P m m a

Energy (eV/TO₂)

0.13

FD (T/1000 Å³)

2.744

UC volume (Å³)

2915.154

avg. TD₁₀

222

Lattice Parameters

99.804

5.585

5.229

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_51L_2_3174_2D_bgbmin.cif
# energy = 0.131063
#FD = 2.74 T-atoms/1000 Angstroms^3

_cell_length_a           99.8039
_cell_length_b           5.5855
_cell_length_c           5.2294
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P m m a'
_symmetry_Int_Tables_number 51

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00951 0.00000 0.25000
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.00000 0.00000 0.50000
O O_12_1 0.01807 0.25000 0.25001
Si Si2 0.00951 0.50000 0.25000
O O_22_1 0.00000 0.50000 1.00000
O O_22_2 0.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.131063

_iza_sc_FrameworkDensity = 2.744286

_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 0.009510 0.000000 0.249998
EDGE 1 -0.009510 0.000000 -0.249998
EDGE 1 -0.009510 0.000000 0.750002
EDGE 1 0.009510 0.500000 0.250002
EDGE 1 0.009510 -0.500000 0.250002
ATOM 2 4 0.009510 0.500000 0.250002
EDGE 2 -0.009510 0.500000 -0.250002
EDGE 2 -0.009510 0.500000 0.749998
EDGE 2 0.009510 0.000000 0.249998
EDGE 2 0.009510 1.000000 0.249998

#MMJT_TO_anneal_parms 10 99.803901450 5.585457139 5.229430965 0.009509963 0.249998384 0.009509987 0.250001717 0.018072456 0.250003396 0.250005728 0.131063393
# Graph Descriptor
# 51
# 2
# 12 13 
# 5
# 0 9 0
# 0 10 0
# 0 0 1
# 1 9 1
# 1 10 1

Viewer

51L_2_3174

CIF file

CGD file