Viewer

147L_2_6054

Structure Data

Name

147L_2_6054

Type Code

kgm

Spacegroup

147

P -3

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

19.024

UC volume (Å³)

630.795

avg. TD₁₀

250

Lattice Parameters

9.456

8.146

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_147L_2_6054_2D_bgbmin.cif
# energy = 0.318731
#FD = 19.02 T-atoms/1000 Angstroms^3

_cell_length_a           9.4561
_cell_length_b           9.4561
_cell_length_c           8.1458
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3'
_symmetry_Int_Tables_number 147

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31676 0.48866 0.18408
O O_11_1 0.16662 0.51403 0.24800
O O_12_1 0.31336 0.31007 0.22077
O O_12_2 0.47945 0.20244 0.01104
Si Si2 0.30509 0.18473 0.06349
O O_22_1 0.20388 -0.00748 0.09801

_iza_sc_Energy_eV_TO2 = 0.318731

_iza_sc_FrameworkDensity = 19.023639

_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

loop_
_iza_sc_VertexSymbols
3.3.6.6.0.0
3.3.6.6.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.316755 0.488661 0.184076
EDGE 1 0.511339 0.828094 0.184076
EDGE 1 0.305086 0.184731 0.063487
EDGE 1 0.120356 0.305086 -0.063487
EDGE 1 0.171906 0.683245 0.184076
ATOM 2 4 0.305086 0.184731 0.063487
EDGE 2 0.184731 -0.120356 -0.063487
EDGE 2 0.316755 0.488661 0.184076
EDGE 2 0.488661 0.171906 -0.184076
EDGE 2 0.120356 0.305086 -0.063487

#MMJT_TO_anneal_parms 20 9.456100388 8.145783813 0.316755347 0.488661385 0.184075804 0.305086434 0.184730678 0.063487281 0.166618065 0.514025289 0.248004843 0.313355203 0.310068100 0.220767029 0.479450967 0.202436715 0.011042043 0.203877758 -0.007481408 0.098012666 0.318730889
# Graph Descriptor
# 147
# 2
# 0 0 
# 4
# 0 3 0
# 0 0 1
# 0 19 1
# 1 15 1

Viewer

147L_2_6054

CIF file

CGD file