Viewer

164L_3_262217

Structure Data

Name

164L_3_262217

Type Code

n/a

Spacegroup

164

P -3 m 1

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.880

UC volume (Å³)

2132.706

avg. TD₁₀

337

Lattice Parameters

14.001

12.562

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 14 21 30 40 47 52 56 64 76 85 89 91 98
VS T1	3.6.4.6.4.12
CS T2	1 4 8 15 23 31 38 43 52 61 68 73 77 87 98 106
VS T2	3.6.4.8.4.12
CS T3	1 4 8 14 20 28 37 42 51 59 63 74 80 84 94 101
VS T3	3.6.4.6.4.8

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_164L_3_262217_2D_bgbmin.cif
# energy = 0.008608
#FD = 16.88 T-atoms/1000 Angstroms^3

_cell_length_a           14.0011
_cell_length_b           14.0011
_cell_length_c           12.5625
_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 0.35585 0.07330 0.59229
O O_11_1 0.36948 0.00000 0.50000
O O_11_2 0.35575 0.17788 0.53783
O O_12_1 0.24043 0.00008 0.65609
O O_13_1 0.45699 0.11715 0.67637
Si Si2 0.21733 0.00015 0.78312
O O_22_1 0.24436 0.12218 0.18010
O O_22_2 0.17755 0.08877 0.80783
O O_23_1 0.33182 0.03556 0.84716
Si Si3 0.45629 0.12151 0.80557
O O_33_1 0.54389 0.08779 0.85213
O O_33_2 0.49079 0.24540 0.84362

_iza_sc_Energy_eV_TO2 = 0.008608

_iza_sc_FrameworkDensity = 16.879944

_iza_sc_avgTD10 = 336.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 20 28 37 42 51 59 63 74 80 84 94 101 
1 4 8 14 21 30 40 47 52 56 64 76 85 89 91 98 
1 4 8 15 23 31 38 43 52 61 68 73 77 87 98 106

loop_
_iza_sc_VertexSymbols
3.6.4.6.4.8
3.6.4.6.4.12
3.6.4.8.4.12

loop_
_iza_sc_Systre_edges
ATOM 1 4 0.355847 0.073299 0.592289
EDGE 1 0.282548 -0.073299 0.407711
EDGE 1 0.355847 0.282548 0.592289
EDGE 1 0.217329 0.000145 0.783122
EDGE 1 0.456294 0.121514 0.805569
ATOM 2 4 0.217329 0.000145 0.783122
EDGE 2 -0.000145 -0.217329 0.783122
EDGE 2 0.217329 0.217184 0.783122
EDGE 2 0.456294 0.121514 0.805569
EDGE 2 0.355847 0.073299 0.592289
ATOM 3 4 0.456294 0.121514 0.805569
EDGE 3 0.665220 0.121514 0.805569
EDGE 3 0.456294 0.334780 0.805569
EDGE 3 0.355847 0.073299 0.592289
EDGE 3 0.217329 0.000145 0.783122

#MMJT_TO_anneal_parms 31 14.001082068 12.562546053 0.355846910 0.073298519 0.592289306 0.217329020 0.000145481 0.783121942 0.456294093 0.121513780 0.805568774 0.369480434 0.177876028 0.537830408 0.240426943 0.000081573 0.656092513 0.456987994 0.117147384 0.676369726 0.122182253 0.180102562 0.088774409 0.807825211 0.331815066 0.035562201 0.847155255 0.087787769 0.852128430 0.245396527 0.843615984 0.008608193
# Graph Descriptor
# 164
# 3
# 0 0 0 
# 9
# 0 19 0
# 0 48 0
# 0 0 1
# 0 0 2
# 1 36 1
# 1 48 1
# 1 0 2
# 2 45 2
# 2 48 2

Viewer

164L_3_262217

CIF file

CGD file