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14L_2_73155

Structure Data

Name

14L_2_73155

Type Code

sql

Spacegroup

P 21/c

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.966

UC volume (Å³)

2696.928

avg. TD₁₀

222

Lattice Parameters

11.864

92.731

5.242

90.000

152.122

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_14L_2_73155_2D_bgbmin.cif
# energy = 0.104981
#FD = 2.97 T-atoms/1000 Angstroms^3

_cell_length_a           11.8644
_cell_length_b           92.7307
_cell_length_c           5.2424
_cell_angle_alpha        90.0000
_cell_angle_beta         152.1217
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00136 0.01020 0.25279
O O_11_1 1.00000 0.00000 1.00000
O O_11_2 1.00000 0.00000 0.50000
O O_12_1 0.25132 0.01965 0.75267
O O_12_2 -0.24858 0.01964 0.75311
Si Si2 0.50112 0.01020 0.25230
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.104981

_iza_sc_FrameworkDensity = 2.966336

_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 0.001360 0.010196 0.252791
EDGE 1 -0.001360 -0.010196 -0.252791
EDGE 1 -0.001360 -0.010196 0.747209
EDGE 1 0.501124 0.010195 1.252303
EDGE 1 -0.498876 0.010195 -0.747697
ATOM 2 4 0.501124 0.010195 0.252303
EDGE 2 0.498876 -0.010195 -0.252303
EDGE 2 0.498876 -0.010195 0.747697
EDGE 2 0.001360 0.010196 -0.747209
EDGE 2 1.001360 0.010196 1.252791

#MMJT_TO_anneal_parms 16 11.864437990 92.730691406 5.242384634 2.655024255 0.001359762 0.010196311 0.252791280 0.501124034 0.010195390 0.252303135 0.251324006 0.019645191 0.752670843 -0.248576580 0.019640545 0.753109285 0.104981075
# Graph Descriptor
# 14
# 2
# 0 0 
# 6
# 0 9 0
# 0 10 0
# 0 1 1
# 0 8 1
# 1 12 1
# 1 13 1

Viewer

14L_2_73155

CIF file

CGD file