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164L_3_255824

Structure Data

Name

164L_3_255824

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

1.00

FD (T/1000 Å³)

10.786

UC volume (Å³)

3337.683

avg. TD₁₀

247

Lattice Parameters

15.371

16.312

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66
VS T1	3.6_{2}.4.6_{2}.4.12_{5}

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_255824_2D_bgbmin.cif
# energy = 0.999750
#FD = 10.79 T-atoms/1000 Angstroms^3

_cell_length_a           15.3711
_cell_length_b           15.3711
_cell_length_c           16.3119
_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 0.21136 0.00000 0.59994
O O_11_1 0.19183 0.00000 0.50000
O O_11_2 0.24664 0.12332 0.40596
O O_12_1 0.29500 -0.02087 0.65980
O O_13_1 0.31320 0.07248 0.55053
Si Si2 0.41064 0.00000 0.63165
O O_22_1 0.48654 -0.02692 0.68750
O O_23_1 0.47567 0.11431 0.60419
O O_23_2 0.37755 -0.07286 0.55354
Si Si3 0.42774 0.12317 0.52394
O O_33_1 0.47660 0.23830 0.50235

_iza_sc_Energy_eV_TO2 = 0.999750

_iza_sc_FrameworkDensity = 10.785892

_iza_sc_avgTD10 = 246.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66 
1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66 
1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66

loop_
_iza_sc_VertexSymbols
3.6_{2}.4.6_{2}.4.12_{5}
3.6_{2}.4.6_{2}.4.12_{5}
3.6_{2}.4.6_{2}.4.12_{5}

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.211357 0.000001 0.599938
EDGE 1 0.211357 -0.000001 0.400062
EDGE 1 -0.000001 -0.211357 0.599938
EDGE 1 0.410637 0.000000 0.631653
EDGE 1 0.427738 0.123175 0.523944
ATOM 2 4 0.410637 0.000000 0.631653
EDGE 2 0.589364 0.000000 0.631653
EDGE 2 0.427738 0.123175 0.523944
EDGE 2 0.304563 -0.123175 0.476056
EDGE 2 0.211357 0.000001 0.599938
ATOM 3 4 0.427738 0.123175 0.523944
EDGE 3 0.427738 0.304563 0.523944
EDGE 3 0.211357 0.000001 0.599938
EDGE 3 0.410637 0.000000 0.631653
EDGE 3 0.410636 -0.000000 0.368347

#MMJT_TO_anneal_parms 30 15.371115547 16.311917982 0.211357414 0.000000815 0.599938129 0.410636597 0.000000129 0.631653377 0.427738052 0.123174643 0.523943998 0.191831219 0.123320859 0.405961990 0.294995668 -0.020874283 0.659801274 0.313201386 0.072478747 0.550530372 -0.026916535 0.687503310 0.475668467 0.114312558 0.604185549 0.377550634 -0.072862181 0.553543369 0.238297599 0.502346641 0.999750491
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 8
# 0 19 0
# 0 36 0
# 0 0 1
# 0 0 2
# 1 45 1
# 1 0 2
# 1 19 2
# 2 48 2

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 164L_3_255824_2D_Tmin
  GROUP P-3m1
  CELL 15.3711 15.3711 16.3119 90.0000 90.0000 120.0000

ATOM 1 4 0.211357 0.000001 0.599938
  EDGE 1 0.211357 -0.000001 0.400062
  EDGE 1 -0.000001 -0.211357 0.599938
  EDGE 1 0.410637 0.000000 0.631653
  EDGE 1 0.427738 0.123175 0.523944

ATOM 2 4 0.410637 0.000000 0.631653
  EDGE 2 0.589364 0.000000 0.631653
  EDGE 2 0.427738 0.123175 0.523944
  EDGE 2 0.304563 -0.123175 0.476056
  EDGE 2 0.211357 0.000001 0.599938

ATOM 3 4 0.427738 0.123175 0.523944
  EDGE 3 0.427738 0.304563 0.523944
  EDGE 3 0.211357 0.000001 0.599938
  EDGE 3 0.410637 0.000000 0.631653
  EDGE 3 0.410636 -0.000000 0.368347

END
# Coordination sequences
# 1: 1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66 
# 2: 1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66 
# 3: 1 4 8 13 16 24 28 30 36 42 44 48 56 60 60 66 
# Vertex symbols
# 1: 3.6_{2}.4.6_{2}.4.12_{5}
# 2: 3.6_{2}.4.6_{2}.4.12_{5}
# 3: 3.6_{2}.4.6_{2}.4.12_{5}