Viewer

191L_4_7520

Structure Data

Name

191L_4_7520

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.50

FD (T/1000 Å³)

3.298

UC volume (Å³)

21832.918

avg. TD₁₀

130

Lattice Parameters

31.952

24.694

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 8 6 8 14 20 24 18 10 12 22 34 44 42
VS T1	4.4.4.4.4.5
CS T2	1 4 8 9 8 11 17 22 21 14 11 17 28 39 43 35
VS T2	4.4.4.5.4.0
CS T3	1 4 8 13 16 15 11 9 13 21 29 31 26 20 22 34
VS T3	3.6.4.0.4.0
CS T4	1 4 7 10 12 13 16 16 15 18 20 22 28 32 31 33
VS T4	3.5.4.4.4.0

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_191L_4_7520_1D_bgbmin.cif
# energy = 0.503552
#FD = 3.30 T-atoms/1000 Angstroms^3

_cell_length_a           31.9517
_cell_length_b           31.9517
_cell_length_c           24.6941
_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 0.52386 0.14451 0.43823
O O_11_1 0.52192 0.12875 0.50000
O O_11_2 0.56991 0.13982 0.41034
O O_12_1 0.46215 0.10981 0.41417
O O_13_1 0.54073 0.20180 0.44563
Si Si2 0.43950 0.05196 0.43385
O O_22_1 0.44005 0.04877 0.50000
O O_22_2 0.39279 0.00000 0.40833
O O_24_1 0.48568 0.05789 0.40692
Si Si3 0.56718 0.23320 0.50000
O O_33_1 0.62347 0.24694 0.50000
O O_33_2 0.56417 0.28208 0.50000
Si Si4 0.52542 0.05083 0.43644
O O_44_1 0.50000 0.00000 0.41903
O O_44_2 0.52461 0.04923 0.50000

_iza_sc_Energy_eV_TO2 = 0.503552

_iza_sc_FrameworkDensity = 3.297769

_iza_sc_avgTD10 = 129.333

loop_
_iza_sc_CoordinationSequence
1 4 7 10 12 13 16 16 15 18 20 22 28 32 31 33 
1 4 8 9 8 11 17 22 21 14 11 17 28 39 43 35 
1 4 8 13 16 15 11 9 13 21 29 31 26 20 22 34 
1 4 7 8 6 8 14 20 24 18 10 12 22 34 44 42

loop_
_iza_sc_VertexSymbols
3.5.4.4.4.0
4.4.4.5.4.0
3.6.4.0.4.0
4.4.4.4.4.5

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.523862 0.144512 0.438226
EDGE 1 0.523862 0.144512 0.561774
EDGE 1 0.620651 0.144512 0.438226
EDGE 1 0.439502 0.051957 0.433845
EDGE 1 0.567178 0.233201 0.500000
ATOM 2 4 0.439502 0.051957 0.433845
EDGE 2 0.439502 0.051957 0.566155
EDGE 2 0.387545 -0.051957 0.433845
EDGE 2 0.525415 0.050830 0.436445
EDGE 2 0.523862 0.144512 0.438226
ATOM 3 4 0.567178 0.233201 0.500000
EDGE 3 0.666022 0.233201 0.500000
EDGE 3 0.567178 0.333978 0.500000
EDGE 3 0.523862 0.144512 0.438226
EDGE 3 0.523862 0.144512 0.561774
ATOM 4 4 0.525415 0.050830 0.436445
EDGE 4 0.474585 -0.050830 0.436445
EDGE 4 0.525415 0.050830 0.563555
EDGE 4 0.439502 0.051957 0.433845
EDGE 4 0.612455 0.051957 0.433845

#MMJT_TO_anneal_parms 33 31.951731618 24.694080951 0.523861531 0.144512227 0.438225643 0.439501798 0.051956639 0.433845355 0.567178456 0.233200662 0.050830384 0.436444723 0.521923991 0.128750601 0.139824464 0.410342549 0.462153868 0.109809780 0.414173385 0.540725151 0.201795502 0.445628044 0.440054166 0.048774514 0.392794312 0.408333583 0.485675157 0.057893491 0.406918382 0.246944968 0.282083290 0.419027903 0.049227608 0.503552488
# Graph Descriptor
# 191
# 4
# 0 0 15 18 
# 11
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 34 1
# 1 49 1
# 1 0 3
# 2 22 2
# 2 24 2
# 3 6 3
# 3 22 3

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 191L_4_7520_1D_Tmin
  GROUP P6/mmm
  CELL 31.9517 31.9517 24.6941 90.0000 90.0000 120.0000

ATOM 1 4 0.523862 0.144512 0.438226
  EDGE 1 0.523862 0.144512 0.561774
  EDGE 1 0.620651 0.144512 0.438226
  EDGE 1 0.439502 0.051957 0.433845
  EDGE 1 0.567178 0.233201 0.500000

ATOM 2 4 0.439502 0.051957 0.433845
  EDGE 2 0.439502 0.051957 0.566155
  EDGE 2 0.387545 -0.051957 0.433845
  EDGE 2 0.525415 0.050830 0.436445
  EDGE 2 0.523862 0.144512 0.438226

ATOM 3 4 0.567178 0.233201 0.500000
  EDGE 3 0.666022 0.233201 0.500000
  EDGE 3 0.567178 0.333978 0.500000
  EDGE 3 0.523862 0.144512 0.438226
  EDGE 3 0.523862 0.144512 0.561774

ATOM 4 4 0.525415 0.050830 0.436445
  EDGE 4 0.474585 -0.050830 0.436445
  EDGE 4 0.525415 0.050830 0.563555
  EDGE 4 0.439502 0.051957 0.433845
  EDGE 4 0.612455 0.051957 0.433845

END
# Coordination sequences
# 1: 1 4 7 10 12 13 16 16 15 18 20 22 28 32 31 33 
# 2: 1 4 8 9 8 11 17 22 21 14 11 17 28 39 43 35 
# 3: 1 4 8 13 16 15 11 9 13 21 29 31 26 20 22 34 
# 4: 1 4 7 8 6 8 14 20 24 18 10 12 22 34 44 42 
# Vertex symbols
# 1: 3.5.4.4.4.0
# 2: 4.4.4.5.4.0
# 3: 3.6.4.0.4.0
# 4: 4.4.4.4.4.5