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157L_3_34667

Structure Data

Name

157L_3_34667

Type Code

n/a

Spacegroup

157

P 3 1 m

Energy (eV/TO₂)

0.12

FD (T/1000 Å³)

9.966

UC volume (Å³)

1204.047

avg. TD₁₀

Lattice Parameters

22.334

2.787

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8
VS T1	4.4.4.4.4.0

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_157L_3_34667_1D_bgbmin.cif
# energy = 0.124757
#FD = 9.97 T-atoms/1000 Angstroms^3

_cell_length_a           22.3343
_cell_length_b           22.3343
_cell_length_c           2.7872
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 3 1 m'
_symmetry_Int_Tables_number 157

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45750 0.34144 0.00000
O O_11_1 0.48024 0.31906 0.50008
O O_12_1 0.49182 0.42387 0.00020
O O_13_1 0.37465 0.30626 0.99910
Si Si2 0.49983 0.49983 0.00041
O O_22_1 0.53889 0.53889 -0.49953
Si Si3 0.29897 0.29897 0.99821
O O_33_1 0.25985 0.25985 0.49807

_iza_sc_Energy_eV_TO2 = 0.124757

_iza_sc_FrameworkDensity = 9.966472

_iza_sc_avgTD10 = 76.000

loop_
_iza_sc_CoordinationSequence
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8 
1 4 7 8 8 8 8 8 8 8 8 8 8 8 8 8

loop_
_iza_sc_VertexSymbols
4.4.4.4.4.0
4.4.4.4.4.0
4.4.4.4.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.457502 0.341439 0.000000
EDGE 1 0.457502 0.341439 1.000000
EDGE 1 0.499831 0.499831 0.000411
EDGE 1 0.298966 0.298966 -0.001787
EDGE 1 0.457502 0.341439 -1.000000
ATOM 2 4 0.499831 0.499831 0.000411
EDGE 2 0.499831 0.499831 1.000411
EDGE 2 0.457502 0.341439 0.000000
EDGE 2 0.499831 0.499831 -0.999589
EDGE 2 0.341439 0.457502 0.000000
ATOM 3 4 0.298966 0.298966 0.998213
EDGE 3 0.298966 0.298966 1.998213
EDGE 3 0.457502 0.341439 1.000000
EDGE 3 0.298966 0.298966 -0.001787
EDGE 3 0.341439 0.457502 1.000000

#MMJT_TO_anneal_parms 21 22.334347489 2.787164696 0.457501876 0.341438929 0.499830647 0.000410830 0.298966434 0.998212680 0.480237895 0.319059007 0.500081391 0.491820415 0.423868615 0.000197685 0.374650907 0.306261123 0.999095572 0.538886685 -0.499526045 0.259854826 0.498072742 0.124757201
# Graph Descriptor
# 157
# 3
# 0 3 3 
# 5
# 0 1 0
# 0 0 1
# 0 2 2
# 1 1 1
# 2 1 2

Viewer

157L_3_34667

CIF file

CGD file