Viewer

191L_4_13033

Structure Data

Name

191L_4_13033

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.34

FD (T/1000 Å³)

3.011

UC volume (Å³)

13285.637

avg. TD₁₀

Lattice Parameters

26.715

21.496

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 4 6 6 4 6 6 6 4 4 6 4 4 6
VS T1	3.0.4.4.4.4
CS T2	1 4 6 6 4 4 6 6 6 6 6 4 2 4 6 6
VS T2	3.0.4.4.4.4
CS T3	1 4 6 6 6 6 6 4 2 4 6 6 6 6 6 4
VS T3	3.0.3.0.3.0
CS T4	1 4 4 6 6 6 6 4 6 4 4 6 6 6 4 4
VS T4	3.4.3.4.3.0

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_191L_4_13033_1D_bgbmin.cif
# energy = 0.343890
#FD = 3.01 T-atoms/1000 Angstroms^3

_cell_length_a           26.7145
_cell_length_b           26.7145
_cell_length_c           21.4960
_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 m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66667 0.33333 0.07516
O O_11_1 0.66667 0.33333 0.00000
O O_12_1 0.59944 0.29972 0.10199
Si Si2 0.59833 0.29916 0.18001
O O_22_1 0.63397 0.26793 0.19144
O O_23_1 0.54882 0.27441 0.23599
Si Si3 0.59115 0.29558 0.30556
O O_33_1 0.63399 0.26798 0.31044
O O_34_1 0.55253 0.27626 0.37064
Si Si4 0.59229 0.29614 0.43570
O O_44_1 0.63393 0.26786 0.43615
O O_44_2 0.55416 0.27708 0.50000

_iza_sc_Energy_eV_TO2 = 0.343890

_iza_sc_FrameworkDensity = 3.010758

_iza_sc_avgTD10 = 52.800

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 4 2 4 6 6 6 6 6 4 
1 4 4 6 6 6 6 4 6 4 4 6 6 6 4 4 
1 4 6 4 6 6 4 6 6 6 4 4 6 4 4 6 
1 4 6 6 4 4 6 6 6 6 6 4 2 4 6 6

loop_
_iza_sc_VertexSymbols
3.0.3.0.3.0
3.4.3.4.3.0
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.666667 0.333333 0.075159
EDGE 1 0.666667 0.333333 -0.075159
EDGE 1 0.598327 0.299164 0.180008
EDGE 1 0.700836 0.299164 0.180008
EDGE 1 0.700836 0.401673 0.180008
ATOM 2 4 0.598327 0.299164 0.180008
EDGE 2 0.700836 0.299164 0.180008
EDGE 2 0.591150 0.295575 0.305562
EDGE 2 0.666667 0.333333 0.075159
EDGE 2 0.700836 0.401673 0.180008
ATOM 3 4 0.591150 0.295575 0.305562
EDGE 3 0.704425 0.295575 0.305562
EDGE 3 0.592286 0.296143 0.435705
EDGE 3 0.598327 0.299164 0.180008
EDGE 3 0.704425 0.408850 0.305562
ATOM 4 4 0.592286 0.296143 0.435705
EDGE 4 0.703857 0.296143 0.435705
EDGE 4 0.592286 0.296143 0.564295
EDGE 4 0.591150 0.295575 0.305562
EDGE 4 0.703857 0.407714 0.435705

#MMJT_TO_anneal_parms 22 26.714535101 21.496032842 0.075159408 0.299163518 0.180007818 0.295575100 0.305561902 0.296142890 0.435704760 0.299718540 0.101985017 0.267930711 0.191436090 0.274409282 0.235990263 0.267976223 0.310439044 0.276264522 0.370642111 0.267864867 0.436154714 0.277077775 0.343889764
# Graph Descriptor
# 191
# 4
# 2 19 19 19 
# 8
# 0 17 0
# 0 0 1
# 1 2 1
# 1 0 2
# 2 2 2
# 2 0 3
# 3 2 3
# 3 24 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_13033_1D_Tmin
  GROUP P6/mmm
  CELL 26.7145 26.7145 21.4960 90.0000 90.0000 120.0000

ATOM 1 4 0.666667 0.333333 0.075159
  EDGE 1 0.666667 0.333333 -0.075159
  EDGE 1 0.598327 0.299164 0.180008
  EDGE 1 0.700836 0.299164 0.180008
  EDGE 1 0.700836 0.401673 0.180008

ATOM 2 4 0.598327 0.299164 0.180008
  EDGE 2 0.700836 0.299164 0.180008
  EDGE 2 0.591150 0.295575 0.305562
  EDGE 2 0.666667 0.333333 0.075159
  EDGE 2 0.700836 0.401673 0.180008

ATOM 3 4 0.591150 0.295575 0.305562
  EDGE 3 0.704425 0.295575 0.305562
  EDGE 3 0.592286 0.296143 0.435705
  EDGE 3 0.598327 0.299164 0.180008
  EDGE 3 0.704425 0.408850 0.305562

ATOM 4 4 0.592286 0.296143 0.435705
  EDGE 4 0.703857 0.296143 0.435705
  EDGE 4 0.592286 0.296143 0.564295
  EDGE 4 0.591150 0.295575 0.305562
  EDGE 4 0.703857 0.407714 0.435705

END
# Coordination sequences
# 1: 1 4 6 6 6 6 6 4 2 4 6 6 6 6 6 4 
# 2: 1 4 4 6 6 6 6 4 6 4 4 6 6 6 4 4 
# 3: 1 4 6 4 6 6 4 6 6 6 4 4 6 4 4 6 
# 4: 1 4 6 6 4 4 6 6 6 6 6 4 2 4 6 6 
# Vertex symbols
# 1: 3.0.3.0.3.0
# 2: 3.4.3.4.3.0
# 3: 3.0.4.4.4.4
# 4: 3.0.4.4.4.4