Viewer

166_4_183145 Dupes Run TOTOPOL

Structure Data

Name

166_4_183145

Type Code

n/a

Spacegroup

166

R -3 m

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

23.909

UC volume (Å³)

6022.780

avg. TD₁₀

992

Lattice Parameters

21.009

15.756

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 17 34 51 75 114 153 191 249 319 384 463 558 643
VS T1	4.4.4.8.4.8
CS T2	1 4 9 17 32 54 78 109 150 201 257 315 384 469 562 654
VS T2	4.8.4.8.4.8
CS T3	1 4 10 22 43 70 102 145 194 244 305 379 450 525 620 716
VS T3	4.6.4.9_{3}.6.8
CS T4	1 4 10 20 37 62 92 127 168 218 278 347 425 502 579 670
VS T4	4.4.6.8.6.8

Topological Spheres data

D_i	D_f	D_sf
6.55	1.08	1.08

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_166_4_183145_bgbmin.cif
# energy = 0.226539
#FD = 23.91 T-atoms/1000 Angstroms^3

_cell_length_a           21.0093
_cell_length_b           21.0093
_cell_length_c           15.7559
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28873 0.21845 0.07034
O O_11_1 0.27702 0.27702 0.00000
O O_11_2 0.33333 0.25227 0.16667
O O_11_3 0.31141 0.15571 0.03290
O O_12_1 0.20495 0.16571 0.08826
Si Si2 0.13419 0.13377 0.14257
O O_22_1 0.08258 0.16516 0.10940
O O_22_2 0.09065 0.04533 0.13982
O O_23_1 0.16304 0.16284 0.23636
Si Si3 0.46996 0.38421 0.07024
O O_33_1 0.53626 0.46374 0.05453
O O_34_1 0.41852 0.39380 0.14092
O O_34_2 0.35611 0.42905 0.01840
Si Si4 0.39480 0.45319 0.10964
O O_44_1 0.33333 0.45425 0.16667
O O_44_2 0.46481 0.53519 0.11014

_iza_sc_Energy_eV_TO2 = 0.226539

_iza_sc_FrameworkDensity = 23.909288

_iza_sc_avgTD10 = 991.500

loop_
_iza_sc_CoordinationSequence
1 4 10 22 43 70 102 145 194 244 305 379 450 525 620 716 
1 4 10 20 37 62 92 127 168 218 278 347 425 502 579 670 
1 4 8 17 34 51 75 114 153 191 249 319 384 463 558 643 
1 4 9 17 32 54 78 109 150 201 257 315 384 469 562 654

loop_
_iza_sc_VertexSymbols
4.6.4.9_{3}.6.8
4.4.6.8.6.8
4.4.4.8.4.8
4.8.4.8.4.8

#MMJT_TO_anneal_parms 39 21.009273330 15.755897644 0.288728951 0.218447167 0.070341923 0.134185040 0.133766100 0.142571797 0.469962824 0.384208138 0.070239156 0.394804411 0.453193795 0.109638170 0.277023484 0.252268190 0.155706445 0.032904810 0.204950866 0.165711376 0.088257889 0.165155677 0.109400002 0.045326524 0.139820610 0.163044387 0.162837208 0.236361398 0.463739294 0.054526218 0.418517706 0.393803784 0.140915801 0.356113388 0.429050791 0.018399030 0.454249917 0.535191886 0.110136699 0.226539334
# Graph Descriptor
# 166
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 20 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 37 1
# 1 20 2
# 2 34 2
# 2 0 3
# 2 7 3
# 3 20 3
# 3 34 3