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183L_3_131

Structure Data

Name

183L_3_131

Type Code

n/a

Spacegroup

183

P 6 m m

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

3.263

UC volume (Å³)

11032.067

avg. TD₁₀

109

Lattice Parameters

69.157

2.663

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	4.4.4.4.6.0

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_183L_3_131_1D_bgbmin.cif
# energy = 0.689338
#FD = 3.26 T-atoms/1000 Angstroms^3

_cell_length_a           69.1571
_cell_length_b           69.1571
_cell_length_c           2.6635
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 m m'
_symmetry_Int_Tables_number 183

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33701 0.14692 0.00000
O O_11_1 0.35216 0.15167 0.49328
O O_11_2 0.32626 0.16313 -0.00304
O O_12_1 0.31896 0.12165 0.24347
Si Si2 0.29476 0.10069 0.46786
O O_22_1 0.29081 0.08553 -0.03565
O O_23_1 0.27863 0.10960 0.72099
Si Si3 0.25501 0.10426 0.00026
O O_33_1 0.24314 0.08953 0.50790
O O_33_2 0.25250 0.12625 -0.00742

_iza_sc_Energy_eV_TO2 = 0.689338

_iza_sc_FrameworkDensity = 3.263211

_iza_sc_avgTD10 = 108.000

loop_
_iza_sc_CoordinationSequence
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 8 11 12 12 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.0
4.4.4.4.6.0
4.4.4.4.6.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.337014 0.146921 0.000000
EDGE 1 0.337014 0.146921 1.000000
EDGE 1 0.337014 0.190093 0.000000
EDGE 1 0.294759 0.100689 0.467857
EDGE 1 0.337014 0.146921 -1.000000
ATOM 2 4 0.294759 0.100689 0.467857
EDGE 2 0.294759 0.100689 1.467857
EDGE 2 0.255009 0.104262 1.000255
EDGE 2 0.337014 0.146921 0.000000
EDGE 2 0.294759 0.100689 -0.532143
ATOM 3 4 0.255009 0.104262 0.000255
EDGE 3 0.255009 0.104262 1.000255
EDGE 3 0.255009 0.150747 0.000255
EDGE 3 0.294759 0.100689 -0.532143
EDGE 3 0.255009 0.104262 -0.999745

#MMJT_TO_anneal_parms 29 69.157075646 2.663504946 0.337014052 0.146921156 0.294758909 0.100689489 0.467856955 0.255009160 0.104262060 0.000255484 0.352157600 0.151673679 0.493283247 0.163130495 -0.003040622 0.318959118 0.121651014 0.243472509 0.290811647 0.085534754 -0.035650583 0.278633251 0.109603683 0.720987694 0.243136078 0.089527813 0.507904764 0.126250405 -0.007419777 0.689338397
# Graph Descriptor
# 183
# 3
# 0 0 0 
# 7
# 0 1 0
# 0 39 0
# 0 0 1
# 1 1 1
# 1 1 2
# 2 1 2
# 2 39 2

Viewer

183L_3_131

CIF file

CGD file