Viewer

164L_3_269347

Structure Data

Name

164L_3_269347

Type Code

htb

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.51

FD (T/1000 Å³)

5.361

UC volume (Å³)

6714.579

avg. TD₁₀

222

Lattice Parameters

12.995

45.914

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60
VS T1	3.6.4.4.0.0

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_164L_3_269347_2D_bgbmin.cif
# energy = 0.506653
#FD = 5.36 T-atoms/1000 Angstroms^3

_cell_length_a           12.9949
_cell_length_b           12.9949
_cell_length_c           45.9137
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 m 1'
_symmetry_Int_Tables_number 164

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22340 0.00057 0.34574
O O_11_1 0.16976 0.08488 0.66174
O O_11_2 0.23857 0.11929 0.35937
O O_12_1 0.30400 0.03648 0.31281
O O_13_1 0.26116 -0.05714 0.37363
Si Si2 0.44299 0.10522 0.32161
O O_22_1 0.55039 0.10078 0.30226
O O_22_2 0.47953 0.23976 0.33368
O O_23_1 0.40690 0.00501 0.34513
Si Si3 0.45289 0.11564 0.63712
O O_33_1 0.56217 0.12434 0.61645
O O_33_2 0.48440 0.24220 0.65372

_iza_sc_Energy_eV_TO2 = 0.506653

_iza_sc_FrameworkDensity = 5.361455

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
3.6.4.4.0.0
3.6.4.4.0.0
3.6.4.4.0.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.223399 0.000568 0.345736
EDGE 1 -0.000568 -0.223399 0.345736
EDGE 1 0.223399 0.222831 0.345736
EDGE 1 0.442989 0.105215 0.321613
EDGE 1 0.337243 -0.115642 0.362880
ATOM 2 4 0.442989 0.105215 0.321613
EDGE 2 0.662226 0.105215 0.321613
EDGE 2 0.442989 0.337774 0.321613
EDGE 2 0.337243 -0.115642 0.362880
EDGE 2 0.223399 0.000568 0.345736
ATOM 3 4 0.452885 0.115642 0.637120
EDGE 3 0.662757 0.115642 0.637120
EDGE 3 0.452885 0.337243 0.637120
EDGE 3 0.222831 -0.000568 0.654264
EDGE 3 0.337774 -0.105215 0.678387

#MMJT_TO_anneal_parms 32 12.994913467 45.913716473 0.223399357 0.000568435 0.345735675 0.442988745 0.105215206 0.321612629 0.452885378 0.115641956 0.637120400 0.084880925 0.661735763 0.119287386 0.359373635 0.303998558 0.036476403 0.312810739 0.261156666 -0.057141399 0.373625822 0.100776163 0.302255891 0.239764467 0.333679280 0.406898770 0.005008619 0.345125107 0.124344322 0.616450887 0.242197808 0.653717978 0.506653322
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 36 0
# 0 48 0
# 0 0 1
# 0 19 2
# 1 45 1
# 1 48 1
# 1 19 2
# 2 45 2
# 2 48 2

Viewer

164L_3_269347

CIF file

CGD file