Viewer

164L_3_73634

Structure Data

Name

164L_3_73634

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

2.500

UC volume (Å³)

14399.872

avg. TD₁₀

Lattice Parameters

77.292

2.783

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6
VS T1	3.0.4.4.4.4

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_73634_1D_bgbmin.cif
# energy = 0.095141
#FD = 2.50 T-atoms/1000 Angstroms^3

_cell_length_a           77.2919
_cell_length_b           77.2919
_cell_length_c           2.7833
_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 0.36791 0.05035 0.99275
O O_11_1 0.37402 0.04344 1.49261
O O_12_1 0.37853 0.07457 0.99180
O O_13_1 0.34390 0.04134 0.99649
Si Si2 0.36941 0.08952 0.99112
O O_22_1 0.37628 0.10254 0.49098
O O_23_1 0.34522 0.07583 -0.00451
Si Si3 0.33021 0.05182 0.00000
O O_33_1 0.31720 0.04571 -0.49969

_iza_sc_Energy_eV_TO2 = 0.095141

_iza_sc_FrameworkDensity = 2.500009

_iza_sc_avgTD10 = 59.000

loop_
_iza_sc_CoordinationSequence
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 
1 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6

loop_
_iza_sc_VertexSymbols
3.0.4.4.4.4
3.0.4.4.4.4
3.0.4.4.4.4

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.367912 0.050352 0.992751
EDGE 1 0.367912 0.050352 1.992751
EDGE 1 0.369414 0.089515 0.991124
EDGE 1 0.330209 0.051824 1.000000
EDGE 1 0.367912 0.050352 -0.007249
ATOM 2 4 0.369414 0.089515 0.991124
EDGE 2 0.369414 0.089515 1.991124
EDGE 2 0.330209 0.051824 1.000000
EDGE 2 0.367912 0.050352 0.992751
EDGE 2 0.369414 0.089515 -0.008876
ATOM 3 4 0.330209 0.051824 0.000000
EDGE 3 0.330209 0.051824 1.000000
EDGE 3 0.367912 0.050352 -0.007249
EDGE 3 0.369414 0.089515 -0.008876
EDGE 3 0.330209 0.051824 -1.000000

#MMJT_TO_anneal_parms 29 77.291877029 2.783316675 0.367911706 0.050351915 0.992751029 0.369413667 0.089515225 0.991124259 0.330208552 0.051824187 0.000000051 0.374023952 0.043441367 1.492614716 0.378530384 0.074572835 0.991798326 0.343904477 0.041342672 0.996486954 0.376275331 0.102541650 0.490980571 0.345219664 0.075826785 -0.004506651 0.317198027 0.045706774 -0.499688028 0.095140734
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 6
# 0 1 0
# 0 0 1
# 0 1 2
# 1 1 1
# 1 1 2
# 2 1 2

Viewer

164L_3_73634

CIF file

CGD file