Viewer

164L_3_220318

Structure Data

Name

164L_3_220318

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.15

FD (T/1000 Å³)

3.345

UC volume (Å³)

10763.721

avg. TD₁₀

108

Lattice Parameters

48.180

5.354

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 7 10 12 12 12 12 12 12 12 12 12 12 12 12
VS T1	3.4.4.8.4.8
CS T2	1 4 7 10 13 13 12 12 12 12 12 12 12 12 12 12
VS T2	3.4.4.8.4.0

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_164L_3_220318_1D_bgbmin.cif
# energy = 0.148090
#FD = 3.34 T-atoms/1000 Angstroms^3

_cell_length_a           48.1802
_cell_length_b           48.1802
_cell_length_c           5.3542
_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 0.48258 0.02594 0.17075
O O_11_1 0.45185 0.00000 1.00000
O O_11_2 0.50579 0.01158 0.24187
O O_12_1 0.47639 0.04246 0.42582
O O_13_1 0.50126 0.05493 -0.00494
Si Si2 0.50620 0.08090 0.47647
O O_22_1 0.54110 0.08220 0.47545
O O_23_1 0.50457 0.10228 0.24636
O O_23_2 0.50279 0.09727 -0.26417
Si Si3 0.51622 0.09213 0.00001
O O_33_1 0.55488 0.10976 -0.00726

_iza_sc_Energy_eV_TO2 = 0.148090

_iza_sc_FrameworkDensity = 3.344537

_iza_sc_avgTD10 = 107.333

loop_
_iza_sc_CoordinationSequence
1 4 7 10 12 12 12 12 12 12 12 12 12 12 12 12 
1 4 7 10 13 13 12 12 12 12 12 12 12 12 12 12 
1 4 7 10 13 13 12 12 12 12 12 12 12 12 12 12

loop_
_iza_sc_VertexSymbols
3.4.4.8.4.8
3.4.4.8.4.0
3.4.4.8.4.0

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.482576 0.025943 0.170747
EDGE 1 0.456633 -0.025943 -0.170747
EDGE 1 0.543367 0.025943 0.170747
EDGE 1 0.506198 0.080898 0.476468
EDGE 1 0.516216 0.092134 0.000008
ATOM 2 4 0.506198 0.080898 0.476468
EDGE 2 0.574700 0.080898 0.476468
EDGE 2 0.516216 0.092134 0.000008
EDGE 2 0.516216 0.092134 1.000008
EDGE 2 0.482576 0.025943 0.170747
ATOM 3 4 0.516216 0.092134 0.000008
EDGE 3 0.575918 0.092134 0.000008
EDGE 3 0.482576 0.025943 0.170747
EDGE 3 0.506198 0.080898 0.476468
EDGE 3 0.506198 0.080898 -0.523532

#MMJT_TO_anneal_parms 30 48.180245479 5.354240294 0.482575945 0.025943376 0.170746854 0.506197532 0.080897872 0.476468431 0.516215749 0.092133894 0.000007950 0.451851815 0.011577421 0.241872044 0.476392290 0.042459491 0.425819356 0.501261003 0.054929434 -0.004938742 0.082198717 0.475448586 0.504572991 0.102283099 0.246360166 0.502790439 0.097273758 -0.264171652 0.109763918 -0.007262210 0.148090200
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 8
# 0 18 0
# 0 45 0
# 0 0 1
# 0 0 2
# 1 45 1
# 1 0 2
# 1 1 2
# 2 45 2

Viewer

164L_3_220318

CIF file

CGD file