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191L_6_2440502

Structure Data

Name

191L_6_2440502

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

3.039

UC volume (Å³)

27639.345

avg. TD₁₀

Lattice Parameters

53.272

11.246

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 5 6 6 8 10 8 6 6 8 8 16 8 8 12
VS T1	3.3.4.4.4.0
CS T2	1 4 7 4 6 6 12 6 6 8 8 12 8 12 8 8
VS T2	3.4.4.0.4.0
CS T3	1 4 5 6 4 8 6 10 8 8 12 8 8 8 12 8
VS T3	3.4.3.0.3.0
CS T4	1 4 5 6 6 4 6 8 12 12 8 8 8 8 8 12
VS T4	3.4.3.0.3.0
CS T5	1 4 7 6 8 10 6 6 8 6 6 12 8 12 12 12
VS T5	3.4.4.0.4.0
CS T6	1 4 7 10 10 6 6 6 6 8 10 6 8 12 16 20
VS T6	3.4.4.0.4.0

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_191L_6_2440502_1D_bgbmin.cif
# energy = 0.484999
#FD = 3.04 T-atoms/1000 Angstroms^3

_cell_length_a           53.2723
_cell_length_b           53.2723
_cell_length_c           11.2459
_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 0.56509 0.18769 0.38587
O O_11_1 0.56063 0.20246 0.50000
O O_11_2 0.59062 0.18124 0.39206
O O_12_1 0.53691 0.15390 0.37916
O O_14_1 0.58213 0.21407 0.29177
Si Si2 0.53641 0.13546 0.50000
O O_22_1 0.56682 0.13363 0.50000
O O_23_1 0.50680 0.10133 0.50000
Si Si3 0.50732 0.07008 0.50000
O O_33_1 0.54065 0.08130 0.50000
O O_35_1 0.49927 0.05100 0.37560
Si Si4 0.61595 0.23189 0.34600
O O_44_1 0.61673 0.23347 0.50000
O O_46_1 0.63270 0.26540 0.29392
Si Si5 0.51608 0.03217 0.36527
O O_55_1 0.50000 0.00000 0.29836
O O_55_2 0.51277 0.02553 0.50000
Si Si6 0.64878 0.29756 0.35765
O O_66_1 0.63374 0.31687 0.32201
O O_66_2 0.64657 0.29314 0.50000

_iza_sc_Energy_eV_TO2 = 0.484999

_iza_sc_FrameworkDensity = 3.039150

_iza_sc_avgTD10 = 70.000

loop_
_iza_sc_CoordinationSequence
1 4 5 6 6 8 10 8 6 6 8 8 16 8 8 12 
1 4 7 4 6 6 12 6 6 8 8 12 8 12 8 8 
1 4 5 6 4 8 6 10 8 8 12 8 8 8 12 8 
1 4 7 6 8 10 6 6 8 6 6 12 8 12 12 12 
1 4 5 6 6 4 6 8 12 12 8 8 8 8 8 12 
1 4 7 10 10 6 6 6 6 8 10 6 8 12 16 20

loop_
_iza_sc_VertexSymbols
3.3.4.4.4.0
3.4.4.0.4.0
3.4.3.0.3.0
3.4.4.0.4.0
3.4.3.0.3.0
3.4.4.0.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.565087 0.187691 0.385865
EDGE 1 0.565087 0.187691 0.614135
EDGE 1 0.622603 0.187691 0.385865
EDGE 1 0.536409 0.135459 0.500000
EDGE 1 0.615947 0.231893 0.346000
ATOM 2 4 0.536409 0.135459 0.500000
EDGE 2 0.599050 0.135459 0.500000
EDGE 2 0.507323 0.070078 0.500000
EDGE 2 0.565087 0.187691 0.385865
EDGE 2 0.565087 0.187691 0.614135
ATOM 3 4 0.507323 0.070078 0.500000
EDGE 3 0.562756 0.070078 0.500000
EDGE 3 0.516083 0.032167 0.365273
EDGE 3 0.536409 0.135459 0.500000
EDGE 3 0.516083 0.032167 0.634727
ATOM 4 4 0.615947 0.231893 0.346000
EDGE 4 0.615947 0.231893 0.654000
EDGE 4 0.648780 0.297561 0.357654
EDGE 4 0.565087 0.187691 0.385865
EDGE 4 0.622603 0.187691 0.385865
ATOM 5 4 0.516083 0.032167 0.365273
EDGE 5 0.483917 -0.032167 0.365273
EDGE 5 0.516083 0.032167 0.634727
EDGE 5 0.507323 0.070078 0.500000
EDGE 5 0.562756 0.070078 0.500000
ATOM 6 4 0.648780 0.297561 0.357654
EDGE 6 0.702439 0.351220 0.357654
EDGE 6 0.648780 0.297561 0.642346
EDGE 6 0.615947 0.231893 0.346000
EDGE 6 0.648780 0.351220 0.357654

#MMJT_TO_anneal_parms 40 53.272265622 11.245899901 0.565087420 0.187690744 0.385865232 0.536408779 0.135458618 0.507322549 0.070078396 0.231893185 0.345999980 0.032166663 0.365273400 0.297560736 0.357653907 0.560633873 0.202458315 0.181242039 0.392062845 0.536905275 0.153902321 0.379159710 0.582129669 0.214071987 0.291771106 0.133631351 0.506800765 0.101327120 0.081299856 0.499270252 0.051001674 0.375604421 0.233467253 0.265400130 0.293915675 0.298361479 0.025532608 0.316871013 0.322010713 0.293142053 0.484998724
# Graph Descriptor
# 191
# 6
# 0 15 15 18 18 18 
# 14
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 22 1
# 1 0 2
# 2 22 2
# 2 0 4
# 3 22 3
# 3 0 5
# 4 6 4
# 4 22 4
# 5 2 5
# 5 22 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_2440502_1D_Tmin
  GROUP P6/mmm
  CELL 53.2723 53.2723 11.2459 90.0000 90.0000 120.0000

ATOM 1 4 0.565087 0.187691 0.385865
  EDGE 1 0.565087 0.187691 0.614135
  EDGE 1 0.622603 0.187691 0.385865
  EDGE 1 0.536409 0.135459 0.500000
  EDGE 1 0.615947 0.231893 0.346000

ATOM 2 4 0.536409 0.135459 0.500000
  EDGE 2 0.599050 0.135459 0.500000
  EDGE 2 0.507323 0.070078 0.500000
  EDGE 2 0.565087 0.187691 0.385865
  EDGE 2 0.565087 0.187691 0.614135

ATOM 3 4 0.507323 0.070078 0.500000
  EDGE 3 0.562756 0.070078 0.500000
  EDGE 3 0.516083 0.032167 0.365273
  EDGE 3 0.536409 0.135459 0.500000
  EDGE 3 0.516083 0.032167 0.634727

ATOM 4 4 0.615947 0.231893 0.346000
  EDGE 4 0.615947 0.231893 0.654000
  EDGE 4 0.648780 0.297561 0.357654
  EDGE 4 0.565087 0.187691 0.385865
  EDGE 4 0.622603 0.187691 0.385865

ATOM 5 4 0.516083 0.032167 0.365273
  EDGE 5 0.483917 -0.032167 0.365273
  EDGE 5 0.516083 0.032167 0.634727
  EDGE 5 0.507323 0.070078 0.500000
  EDGE 5 0.562756 0.070078 0.500000

ATOM 6 4 0.648780 0.297561 0.357654
  EDGE 6 0.702439 0.351220 0.357654
  EDGE 6 0.648780 0.297561 0.642346
  EDGE 6 0.615947 0.231893 0.346000
  EDGE 6 0.648780 0.351220 0.357654

END
# Coordination sequences
# 1: 1 4 5 6 6 8 10 8 6 6 8 8 16 8 8 12 
# 2: 1 4 7 4 6 6 12 6 6 8 8 12 8 12 8 8 
# 3: 1 4 5 6 4 8 6 10 8 8 12 8 8 8 12 8 
# 4: 1 4 7 6 8 10 6 6 8 6 6 12 8 12 12 12 
# 5: 1 4 5 6 6 4 6 8 12 12 8 8 8 8 8 12 
# 6: 1 4 7 10 10 6 6 6 6 8 10 6 8 12 16 20 
# Vertex symbols
# 1: 3.3.4.4.4.0
# 2: 3.4.4.0.4.0
# 3: 3.4.3.0.3.0
# 4: 3.4.4.0.4.0
# 5: 3.4.3.0.3.0
# 6: 3.4.4.0.4.0