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191L_6_1757566

Structure Data

Name

191L_6_1757566

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.92

FD (T/1000 Å³)

3.163

UC volume (Å³)

34147.682

avg. TD₁₀

Lattice Parameters

44.772

19.671

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 7 9 4 8 6 4 8 6 4 8 6 4 8
VS T1	3.3.4.5.5.5
CS T2	1 4 6 8 8 4 8 6 4 8 6 4 8 6 4 8
VS T2	3.4.3.4.5_{2}.0
CS T3	1 4 6 6 5 6 6 10 4 6 4 6 6 10 4 6
VS T3	3.3.4.4.5_{2}.6
CS T4	1 4 8 6 4 8 8 8 6 2 4 8 8 8 6 2
VS T4	3.0.4.6.4.6
CS T5	1 4 8 6 4 8 8 8 6 2 4 8 8 8 6 2
VS T5	3.4.4.0.5_{2}.6
CS T6	1 4 8 8 8 6 2 4 8 8 8 6 2 4 8 8
VS T6	3.0.3.0.5_{2}.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_1757566_1D_bgbmin.cif
# energy = 0.923987
#FD = 3.16 T-atoms/1000 Angstroms^3

_cell_length_a           44.7720
_cell_length_b           44.7720
_cell_length_c           19.6706
_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 0.31798 0.12932 0.41875
O O_11_1 0.31159 0.12760 0.50000
O O_11_2 0.29795 0.14897 0.38416
O O_12_1 0.35614 0.15126 0.39269
O O_13_1 0.31422 0.09066 0.39983
Si Si2 0.38358 0.14590 0.42022
O O_22_1 0.37212 0.14046 0.50000
O O_23_1 0.38142 0.11532 0.36205
O O_24_1 0.41901 0.17983 0.42772
Si Si3 0.34845 0.08184 0.39197
O O_35_1 0.37990 0.09824 0.43810
O O_36_1 0.34399 0.04624 0.43024
Si Si4 0.43954 0.18814 0.50000
O O_44_1 0.46547 0.23273 0.50000
O O_45_1 0.44469 0.15076 0.50000
Si Si5 0.40575 0.10656 0.50000
O O_56_1 0.40651 0.07018 0.50000
Si Si6 0.36142 0.04054 0.50000
O O_66_1 0.35251 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.923987

_iza_sc_FrameworkDensity = 3.162740

_iza_sc_avgTD10 = 60.778

loop_
_iza_sc_CoordinationSequence
1 4 8 6 4 8 8 8 6 2 4 8 8 8 6 2 
1 4 6 6 5 6 6 10 4 6 4 6 6 10 4 6 
1 4 6 7 9 4 8 6 4 8 6 4 8 6 4 8 
1 4 8 6 4 8 8 8 6 2 4 8 8 8 6 2 
1 4 6 8 8 4 8 6 4 8 6 4 8 6 4 8 
1 4 8 8 8 6 2 4 8 8 8 6 2 4 8 8

loop_
_iza_sc_VertexSymbols
3.4.4.0.5_{2}.6
3.3.4.4.5_{2}.6
3.3.4.5.5.5
3.0.4.6.4.6
3.4.3.4.5_{2}.0
3.0.3.0.5_{2}.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.317980 0.129321 0.418750
EDGE 1 0.317980 0.129321 0.581250
EDGE 1 0.317980 0.188659 0.418750
EDGE 1 0.383579 0.145904 0.420217
EDGE 1 0.348450 0.081839 0.391966
ATOM 2 4 0.383579 0.145904 0.420217
EDGE 2 0.383579 0.145904 0.579783
EDGE 2 0.348450 0.081839 0.391966
EDGE 2 0.439535 0.188137 0.500000
EDGE 2 0.317980 0.129321 0.418750
ATOM 3 4 0.348450 0.081839 0.391966
EDGE 3 0.405750 0.106565 0.500000
EDGE 3 0.361420 0.040542 0.500000
EDGE 3 0.317980 0.129321 0.418750
EDGE 3 0.383579 0.145904 0.420217
ATOM 4 4 0.439535 0.188137 0.500000
EDGE 4 0.439535 0.251398 0.500000
EDGE 4 0.405750 0.106565 0.500000
EDGE 4 0.383579 0.145904 0.420217
EDGE 4 0.383579 0.145904 0.579783
ATOM 5 4 0.405750 0.106565 0.500000
EDGE 5 0.361420 0.040542 0.500000
EDGE 5 0.348450 0.081839 0.391966
EDGE 5 0.439535 0.188137 0.500000
EDGE 5 0.348450 0.081839 0.608034
ATOM 6 4 0.361420 0.040542 0.500000
EDGE 6 0.320878 -0.040542 0.500000
EDGE 6 0.348450 0.081839 0.391966
EDGE 6 0.405750 0.106565 0.500000
EDGE 6 0.348450 0.081839 0.608034

#MMJT_TO_anneal_parms 47 44.771965143 19.670589034 0.317980239 0.129321368 0.418749586 0.383578965 0.145904209 0.420216741 0.348449986 0.081839382 0.391966359 0.439535073 0.188136679 0.405750184 0.106564825 0.361420327 0.040541858 0.311592130 0.127597866 0.148972558 0.384164818 0.356136686 0.151256138 0.392692770 0.314223096 0.090661143 0.399829701 0.372121210 0.140461161 0.381423749 0.115318443 0.362051203 0.419007346 0.179825527 0.427719495 0.379896617 0.098242746 0.438097052 0.343988187 0.046242376 0.430235618 0.232734550 0.444692533 0.150757380 0.406509267 0.070176838 0.352507642 0.923986521
# Graph Descriptor
# 191
# 6
# 0 0 0 15 15 15 
# 13
# 0 34 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 0 5
# 3 24 3
# 3 0 4
# 4 0 5
# 5 12 5

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_6_1757566_1D_Tmin
  GROUP P6/mmm
  CELL 44.7720 44.7720 19.6706 90.0000 90.0000 120.0000

ATOM 1 4 0.317980 0.129321 0.418750
  EDGE 1 0.317980 0.129321 0.581250
  EDGE 1 0.317980 0.188659 0.418750
  EDGE 1 0.383579 0.145904 0.420217
  EDGE 1 0.348450 0.081839 0.391966

ATOM 2 4 0.383579 0.145904 0.420217
  EDGE 2 0.383579 0.145904 0.579783
  EDGE 2 0.348450 0.081839 0.391966
  EDGE 2 0.439535 0.188137 0.500000
  EDGE 2 0.317980 0.129321 0.418750

ATOM 3 4 0.348450 0.081839 0.391966
  EDGE 3 0.405750 0.106565 0.500000
  EDGE 3 0.361420 0.040542 0.500000
  EDGE 3 0.317980 0.129321 0.418750
  EDGE 3 0.383579 0.145904 0.420217

ATOM 4 4 0.439535 0.188137 0.500000
  EDGE 4 0.439535 0.251398 0.500000
  EDGE 4 0.405750 0.106565 0.500000
  EDGE 4 0.383579 0.145904 0.420217
  EDGE 4 0.383579 0.145904 0.579783

ATOM 5 4 0.405750 0.106565 0.500000
  EDGE 5 0.361420 0.040542 0.500000
  EDGE 5 0.348450 0.081839 0.391966
  EDGE 5 0.439535 0.188137 0.500000
  EDGE 5 0.348450 0.081839 0.608034

ATOM 6 4 0.361420 0.040542 0.500000
  EDGE 6 0.320878 -0.040542 0.500000
  EDGE 6 0.348450 0.081839 0.391966
  EDGE 6 0.405750 0.106565 0.500000
  EDGE 6 0.348450 0.081839 0.608034

END
# Coordination sequences
# 1: 1 4 8 6 4 8 8 8 6 2 4 8 8 8 6 2 
# 2: 1 4 6 6 5 6 6 10 4 6 4 6 6 10 4 6 
# 3: 1 4 6 7 9 4 8 6 4 8 6 4 8 6 4 8 
# 4: 1 4 8 6 4 8 8 8 6 2 4 8 8 8 6 2 
# 5: 1 4 6 8 8 4 8 6 4 8 6 4 8 6 4 8 
# 6: 1 4 8 8 8 6 2 4 8 8 8 6 2 4 8 8 
# Vertex symbols
# 1: 3.4.4.0.5_{2}.6
# 2: 3.3.4.4.5_{2}.6
# 3: 3.3.4.5.5.5
# 4: 3.0.4.6.4.6
# 5: 3.4.3.4.5_{2}.0
# 6: 3.0.3.0.5_{2}.0