Viewer

194_6_110492086 Dupes Run TOTOPOL

Structure Data

Name

194_6_110492086

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

16.935

UC volume (Å³)

8503.336

avg. TD₁₀

695

Lattice Parameters

18.788

27.815

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 51 80 109 132 153 180 222 281 352 423 477
VS T1	4.6.4.8_{3}.4.8_{6}
CS T2	1 4 9 17 29 46 69 99 135 169 201 238 279 330 395 461
VS T2	4.4.4.8.6_{2}.8_{3}
CS T3	1 4 9 18 32 49 69 94 128 168 206 245 286 329 381 439
VS T3	4.4.4.8.6_{2}.10
CS T4	1 4 9 16 25 37 53 72 96 134 190 252 301 332 360 403
VS T4	4.4.4.8_{2}.6.10_{3}
CS T5	1 4 9 18 32 46 57 72 102 150 203 248 290 329 360 407
VS T5	4.8.4.8.4.12
CS T6	1 4 8 12 18 28 42 60 82 109 146 201 270 333 375 402
VS T6	4.4.4.4.6.10_{3}

Topological Spheres data

D_i	D_f	D_sf
11.89	4.15	2.63

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110492086_bgbmin.cif
# energy = 0.266805
#FD = 16.93 T-atoms/1000 Angstroms^3

_cell_length_a           18.7883
_cell_length_b           18.7883
_cell_length_c           27.8153
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14078 0.14194 0.05391
O O_11_1 0.17375 0.17375 0.00000
O O_11_2 0.04482 0.08964 0.05188
O O_11_3 0.17710 0.08855 0.06841
O O_12_1 0.16536 0.19654 0.10087
Si Si2 0.16138 0.16672 0.15699
O O_22_1 0.07513 0.15027 0.18020
O O_22_2 0.16601 0.08301 0.16129
O O_23_1 0.23807 0.23902 0.18662
Si Si3 0.24793 0.32777 0.19868
O O_33_1 0.29536 0.36244 0.25000
O O_33_2 0.15750 0.31501 0.20286
O O_34_1 0.29239 0.39026 0.15384
Si Si4 0.26922 0.36371 0.09721
O O_44_1 0.16776 0.33552 0.08880
O O_45_1 0.31098 0.29757 0.08586
O O_46_1 0.32269 0.44594 0.06513
Si Si5 0.34116 0.26288 0.03784
O O_55_1 0.30207 0.30207 0.00000
O O_55_2 0.32053 0.16027 0.03475
O O_56_1 0.43996 0.31878 0.03051
Si Si6 0.33155 0.49731 0.01632
O O_66_1 0.42224 0.57776 0.01442
O O_66_2 0.26285 0.52570 0.01626

_iza_sc_Energy_eV_TO2 = 0.266805

_iza_sc_FrameworkDensity = 16.934573

_iza_sc_avgTD10 = 694.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 18 28 42 60 82 109 146 201 270 333 375 402 
1 4 9 16 25 37 53 72 96 134 190 252 301 332 360 403 
1 4 9 18 32 46 57 72 102 150 203 248 290 329 360 407 
1 4 9 18 32 49 69 94 128 168 206 245 286 329 381 439 
1 4 9 17 29 46 69 99 135 169 201 238 279 330 395 461 
1 4 9 17 30 51 80 109 132 153 180 222 281 352 423 477

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.10_{3}
4.4.4.8_{2}.6.10_{3}
4.8.4.8.4.12
4.4.4.8.6_{2}.10
4.4.4.8.6_{2}.8_{3}
4.6.4.8_{3}.4.8_{6}

#MMJT_TO_anneal_parms 60 18.788281439 27.815283206 0.140779203 0.141942381 0.053914733 0.161378995 0.166718638 0.156989933 0.247926889 0.327772257 0.198682481 0.269215748 0.363705638 0.097212956 0.341156740 0.262884798 0.037843493 0.331554456 0.497310311 0.016318939 0.173753630 0.089640939 0.051882772 0.088551353 0.068408582 0.165358466 0.196537068 0.100865549 0.150269844 0.180200994 0.083007043 0.161288124 0.238069794 0.239024388 0.186617587 0.295360413 0.362438803 0.315008590 0.202860082 0.292394769 0.390260902 0.153837927 0.335517912 0.088797396 0.310975453 0.297566593 0.085860410 0.322693922 0.445936401 0.065129219 0.302073031 0.160266072 0.034750312 0.439958336 0.318782387 0.030506692 0.577761290 0.014418402 0.525701098 0.016261394 0.266804985
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 37 1
# 1 0 2
# 2 26 2
# 2 35 2
# 2 0 3
# 3 35 3
# 3 0 4
# 3 0 5
# 4 7 4
# 4 37 4
# 4 7 5
# 5 34 5
# 5 35 5