Viewer

191_5_246347 Dupes Run TOTOPOL

Structure Data

Name

191_5_246347

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

17.240

UC volume (Å³)

5568.296

avg. TD₁₀

786

Lattice Parameters

17.518

20.952

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440
VS T1	4.6.4.6.6.12
CS T2	1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464
VS T2	4.6.4.6.6.6

Topological Spheres data

D_i	D_f	D_sf
8.78	7.30	2.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_246347_bgbmin.cif
# energy = 0.016313
#FD = 17.24 T-atoms/1000 Angstroms^3

_cell_length_a           17.5179
_cell_length_b           17.5179
_cell_length_c           20.9521
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48980 0.15967 0.24864
O O_11_1 0.56811 0.13622 0.24399
O O_11_2 0.53139 0.26570 0.25059
O O_12_1 0.42632 0.11976 0.18732
O O_13_1 0.43303 0.11656 0.31249
Si Si2 0.37033 0.09745 0.12210
O O_22_1 0.34034 0.17017 0.10988
O O_22_2 0.28385 0.00000 0.12777
O O_24_1 0.43015 0.09778 0.06329
Si Si3 0.37231 0.09766 0.37495
O O_33_1 0.34200 0.17100 0.38091
O O_33_2 0.28604 0.00000 0.36930
O O_35_1 0.42784 0.10075 0.43705
Si Si4 0.48343 0.15041 0.00000
O O_44_1 0.57949 0.15898 0.00000
O O_44_2 0.49547 0.24774 0.00000
Si Si5 0.48355 0.15137 0.50000
O O_55_1 0.57544 0.15089 0.50000
O O_55_2 0.50410 0.25205 0.50000

_iza_sc_Energy_eV_TO2 = 0.016313

_iza_sc_FrameworkDensity = 17.240443

_iza_sc_avgTD10 = 785.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 21 35 51 72 97 127 162 202 247 289 333 385 440 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464 
1 4 10 20 33 50 73 102 134 165 196 232 277 333 399 464

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
4.6.4.6.6.12
4.6.4.6.6.12
4.6.4.6.6.6
4.6.4.6.6.6

#MMJT_TO_anneal_parms 43 17.517904622 20.952115079 0.489797408 0.159671808 0.248637533 0.370331011 0.097451860 0.122099895 0.372307819 0.097662859 0.374947642 0.483434387 0.150413739 0.483554371 0.151366332 0.136220506 0.243990725 0.265697146 0.250585457 0.426315286 0.119764204 0.187324065 0.433026365 0.116557426 0.312492353 0.170171537 0.109881282 0.283852512 0.127773211 0.430147763 0.097775190 0.063285400 0.170999300 0.380908997 0.286038125 0.369295785 0.427836005 0.100746911 0.437051786 0.158984259 0.247735747 0.150887730 0.252051798 0.016312865
# Graph Descriptor
# 191
# 5
# 0 0 0 14 15 
# 14
# 0 46 0
# 0 47 0
# 0 0 1
# 0 0 2
# 1 47 1
# 1 49 1
# 1 0 3
# 2 47 2
# 2 49 2
# 2 0 4
# 3 21 3
# 3 23 3
# 4 22 4
# 4 24 4