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54L_2_270957

Structure Data

Name

54L_2_270957

Type Code

sql

Spacegroup

P c c a

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

2.807

UC volume (Å³)

2850.402

avg. TD₁₀

222

Lattice Parameters

5.209

5.603

97.660

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_54L_2_270957_2D_bgbmin.cif
# energy = 0.155207
#FD = 2.81 T-atoms/1000 Angstroms^3

_cell_length_a           5.2089
_cell_length_b           5.6033
_cell_length_c           97.6599
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P c c a'
_symmetry_Int_Tables_number 54

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.00000 0.00969
O O_11_1 0.50000 0.00000 0.50000
O O_12_1 0.25002 0.25000 0.01840
Si Si2 0.25000 0.50000 0.00969
O O_22_1 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.155207

_iza_sc_FrameworkDensity = 2.806623

_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 0.250000 0.000000 0.009691
EDGE 1 -0.250000 0.000000 -0.009691
EDGE 1 0.250000 0.500000 0.009692
EDGE 1 0.750000 0.000000 -0.009691
EDGE 1 0.250000 -0.500000 0.009692
ATOM 2 4 0.250000 0.500000 0.009692
EDGE 2 -0.250000 0.500000 -0.009692
EDGE 2 0.250000 0.000000 0.009691
EDGE 2 0.750000 0.500000 -0.009692
EDGE 2 0.250000 1.000000 0.009691

#MMJT_TO_anneal_parms 8 5.208935709 5.603261925 97.659850313 0.009691438 0.009691666 0.250015799 0.250001968 0.018404964 0.155207041
# Graph Descriptor
# 54
# 2
# 1 2 
# 3
# 0 9 0
# 0 0 1
# 1 11 1

Viewer

54L_2_270957

CIF file

CGD file