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164L_3_343953

Structure Data

Name

164L_3_343953

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

0.970

UC volume (Å³)

24736.110

avg. TD₁₀

139

Lattice Parameters

99.907

2.862

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 14 14 16 16 16 16 16 16 16 16 16 16 16
VS T1	4.5_{2}.5.5.5.5
CS T2	1 4 9 14 16 16 16 16 16 16 16 16 16 16 16 16
VS T2	4.5.4.5.4.0
CS T3	1 4 7 10 14 16 16 16 16 16 16 16 16 16 16 16
VS T3	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_164L_3_343953_1D_bgbmin.cif
# energy = 0.554648
#FD = 0.97 T-atoms/1000 Angstroms^3

_cell_length_a           99.9070
_cell_length_b           99.9070
_cell_length_c           2.8616
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49626 0.03844 0.99985
O O_11_1 0.48783 0.03860 1.49834
O O_12_1 0.51336 0.05327 1.01308
O O_13_1 0.49776 0.02312 1.02730
Si Si2 0.53196 0.06392 0.02623
O O_22_1 0.53686 0.07372 -0.47243
Si Si3 0.50791 0.01582 0.22692
O O_33_1 0.50000 0.00000 1.00000
O O_33_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.554648

_iza_sc_FrameworkDensity = 0.970238

_iza_sc_avgTD10 = 138.000

loop_
_iza_sc_CoordinationSequence
1 4 9 14 16 16 16 16 16 16 16 16 16 16 16 16 
1 4 7 10 14 16 16 16 16 16 16 16 16 16 16 16 
1 4 11 14 14 16 16 16 16 16 16 16 16 16 16 16

loop_
_iza_sc_VertexSymbols
4.5.4.5.4.0
4.4.4.4.4.0
4.5_{2}.5.5.5.5

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.496263 0.038441 0.999846
EDGE 1 0.496263 0.038441 1.999846
EDGE 1 0.531959 0.063918 1.026231
EDGE 1 0.507908 0.015816 1.226922
EDGE 1 0.496263 0.038441 -0.000154
ATOM 2 4 0.531959 0.063918 0.026231
EDGE 2 0.531959 0.063918 1.026231
EDGE 2 0.496263 0.038441 -0.000154
EDGE 2 0.531959 0.063918 -0.973769
EDGE 2 0.542178 0.038441 -0.000154
ATOM 3 4 0.507908 0.015816 0.226922
EDGE 3 0.492092 -0.015816 -0.226922
EDGE 3 0.492092 -0.015816 0.773078
EDGE 3 0.496263 0.038441 -0.000154
EDGE 3 0.542178 0.038441 -0.000154

#MMJT_TO_anneal_parms 20 99.907013510 2.861610166 0.496263152 0.038441353 0.999846416 0.063917954 0.026231320 0.015815625 0.226921631 0.487825323 0.038600893 1.498342903 0.513362753 0.053274006 1.013083229 0.497755309 0.023122511 1.027301592 0.073721169 -0.472426667 0.554648310
# Graph Descriptor
# 164
# 3
# 0 12 12 
# 6
# 0 1 0
# 0 1 1
# 0 1 2
# 1 1 1
# 2 18 2
# 2 19 2

Viewer

164L_3_343953

CIF file

CGD file