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174L_3_1624

Structure Data

Name

174L_3_1624

Type Code

kgm

Spacegroup

174

P -6

Energy (eV/TO₂)

0.99

FD (T/1000 Å³)

17.602

UC volume (Å³)

1022.641

avg. TD₁₀

250

Lattice Parameters

8.944

14.763

90.000

120.000

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_174L_3_1624_2D_bgbmin.cif
# energy = 0.994439
#FD = 17.60 T-atoms/1000 Angstroms^3

_cell_length_a           8.9435
_cell_length_b           8.9435
_cell_length_c           14.7631
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6'
_symmetry_Int_Tables_number 174

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.01141 0.19961 0.16107
O O_11_1 0.14866 0.14063 0.20065
O O_12_1 0.13530 0.39472 0.21047
O O_13_1 -0.11356 0.26706 0.20371
Si Si2 0.16018 0.46706 0.31645
O O_22_1 0.16386 0.64760 0.34056
O O_23_1 -0.00641 0.31322 0.37084
Si Si3 0.46405 0.15865 0.30467
O O_33_1 0.64563 0.16244 0.31985

_iza_sc_Energy_eV_TO2 = 0.994439

_iza_sc_FrameworkDensity = 17.601592

_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 
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
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.011411 0.199609 0.161070
EDGE 1 -0.199609 -0.188198 0.161070
EDGE 1 0.160184 0.467064 0.316450
EDGE 1 -0.158654 0.305400 0.304673
EDGE 1 0.188198 -0.011411 0.161070
ATOM 2 4 0.160184 0.467064 0.316450
EDGE 2 0.532936 0.693120 0.316450
EDGE 2 -0.158654 0.305400 0.304673
EDGE 2 0.011411 0.199609 0.161070
EDGE 2 0.306880 0.839816 0.316450
ATOM 3 4 0.464054 0.158654 0.304673
EDGE 3 0.841346 0.305400 0.304673
EDGE 3 0.188198 -0.011411 0.161070
EDGE 3 0.306880 -0.160184 0.316450
EDGE 3 0.694600 0.535946 0.304673

#MMJT_TO_anneal_parms 29 8.943462416 14.763133998 0.011411210 0.199609270 0.161070144 0.160183818 0.467064300 0.316450180 0.464054444 0.158654214 0.304673310 0.148657533 0.140634962 0.200650855 0.135297663 0.394724654 0.210468213 -0.113557838 0.267058602 0.203712615 0.163858815 0.647604997 0.340564925 -0.006413431 0.313224006 0.370837770 0.645630826 0.162435519 0.319849512 0.994438684
# Graph Descriptor
# 174
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 1 2
# 1 3 1
# 1 1 2
# 2 2 2

Viewer

174L_3_1624

CIF file

CGD file