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175L_3_469866

Structure Data

Name

175L_3_469866

Type Code

baz

Spacegroup

175

P 6/m

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

27.877

UC volume (Å³)

860.919

avg. TD₁₀

644

Lattice Parameters

12.762

6.104

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426
VS T1	3.3.8_{2}.8_{2}.18_{20}.0
CS T2	1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340
VS T2	3.3.8.8.8.8

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_175L_3_469866_2D_bgbmin.cif
# energy = 0.622162
#FD = 27.88 T-atoms/1000 Angstroms^3

_cell_length_a           12.7617
_cell_length_b           12.7617
_cell_length_c           6.1040
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m'
_symmetry_Int_Tables_number 175

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29695 0.00200 0.25061
O O_11_1 0.22777 -0.01060 0.00000
O O_11_2 0.25723 0.03686 0.50000
O O_12_1 0.43659 0.10020 0.18891
O O_13_1 0.29195 -0.12380 0.31333
Si Si2 0.52404 0.19264 0.00000
O O_22_1 0.55939 0.33679 0.00000
Si Si3 0.51280 0.30542 0.50000
O O_33_1 0.56983 0.21298 0.50000

_iza_sc_Energy_eV_TO2 = 0.622162

_iza_sc_FrameworkDensity = 27.877108

_iza_sc_avgTD10 = 643.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426 
1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340

loop_
_iza_sc_VertexSymbols
3.3.8_{2}.8_{2}.18_{20}.0
3.3.8.8.8.8
3.3.8.8.8.8

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.296954 0.001999 0.250606
EDGE 1 0.296954 0.001999 -0.250606
EDGE 1 0.296954 0.001999 0.749394
EDGE 1 0.524044 0.192643 0.000000
EDGE 1 0.305423 -0.207377 0.500000
ATOM 2 4 0.524044 0.192643 0.000000
EDGE 2 0.807357 0.331401 0.000000
EDGE 2 0.296954 0.001999 0.250606
EDGE 2 0.668599 0.475956 0.000000
EDGE 2 0.296954 0.001999 -0.250606
ATOM 3 4 0.512799 0.305423 0.500000
EDGE 3 0.694577 0.207377 0.500000
EDGE 3 0.294955 0.296954 0.250606
EDGE 3 0.792623 0.487201 0.500000
EDGE 3 0.294955 0.296954 0.749394

#MMJT_TO_anneal_parms 23 12.761701976 6.104016456 0.296953641 0.001999031 0.250606277 0.524044381 0.192643413 0.512799430 0.305422827 0.227772767 -0.010598382 0.257225172 0.036859236 0.436590752 0.100201057 0.188905577 0.291948883 -0.123799188 0.313326617 0.559392310 0.336789002 0.569827615 0.212982212 0.622162204
# Graph Descriptor
# 175
# 3
# 0 11 12 
# 6
# 0 20 0
# 0 21 0
# 0 0 1
# 0 8 2
# 1 2 1
# 2 2 2

CGD file

# This Systre file was created by TO_anneal version 1.021
CRYSTAL
  NAME 175L_3_469866_2D_Tmin
  GROUP P6/m
  CELL 12.7617 12.7617 6.1040 90.0000 90.0000 120.0000

ATOM 1 4 0.296954 0.001999 0.250606
  EDGE 1 0.296954 0.001999 -0.250606
  EDGE 1 0.296954 0.001999 0.749394
  EDGE 1 0.524044 0.192643 0.000000
  EDGE 1 0.305423 -0.207377 0.500000

ATOM 2 4 0.524044 0.192643 0.000000
  EDGE 2 0.807357 0.331401 0.000000
  EDGE 2 0.296954 0.001999 0.250606
  EDGE 2 0.668599 0.475956 0.000000
  EDGE 2 0.296954 0.001999 -0.250606

ATOM 3 4 0.512799 0.305423 0.500000
  EDGE 3 0.694577 0.207377 0.500000
  EDGE 3 0.294955 0.296954 0.250606
  EDGE 3 0.792623 0.487201 0.500000
  EDGE 3 0.294955 0.296954 0.749394

END
# Coordination sequences
# 1: 1 4 8 16 28 36 60 76 100 154 156 180 270 270 300 426 
# 2: 1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
# 3: 1 4 8 16 28 42 56 80 120 128 164 214 218 292 356 340 
# Vertex symbols
# 1: 3.3.8_{2}.8_{2}.18_{20}.0
# 2: 3.3.8.8.8.8
# 3: 3.3.8.8.8.8