Viewer

194_5_4986846 Dupes Run TOTOPOL

Structure Data

Name

194_5_4986846

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.16

FD (T/1000 Å³)

23.476

UC volume (Å³)

3833.671

avg. TD₁₀

972

Lattice Parameters

17.430

14.570

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 37 61 94 132 174 222 273 327 393 466 543 623
VS T1	4.6.4.9_{2}.6.8_{2}
CS T2	1 4 10 22 39 58 83 119 165 214 258 315 383 462 543 622
VS T2	4.6.4.8.8.8
CS T3	1 4 9 17 32 57 89 118 147 188 249 320 388 452 524 615
VS T3	4.4.4.6.6.8
CS T4	1 4 8 12 20 48 84 120 162 216 272 328 384 434 494 614
VS T4	3.3.6.6.6.6
CS T5	1 4 8 16 30 52 90 127 168 221 270 328 385 445 530 620
VS T5	3.9_{3}.4.6.4.6

Topological Spheres data

D_i	D_f	D_sf
5.47	1.04	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_194_5_4986846_bgbmin.cif
# energy = 0.155321
#FD = 23.48 T-atoms/1000 Angstroms^3

_cell_length_a           17.4303
_cell_length_b           17.4303
_cell_length_c           14.5705
_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 0.36420 0.46319 0.03066
O O_11_1 0.42604 0.42604 0.00000
O O_11_2 0.43112 0.56888 0.05937
O O_12_1 0.30065 0.39577 0.11270
O O_13_1 0.30478 0.45078 -0.05993
Si Si2 0.23245 0.28857 0.13890
O O_22_1 0.23118 0.28051 0.25000
O O_22_2 0.13037 0.26073 0.10652
O O_25_1 0.26925 0.21879 0.09582
Si Si3 0.50293 0.32943 0.15686
O O_33_1 0.44242 0.30366 0.25000
O O_33_2 0.56566 0.43434 0.15641
O O_33_3 0.56081 0.28041 0.15850
Si Si4 0.10503 0.05252 0.25000
O O_44_1 0.05036 0.10073 0.25000
O O_45_1 0.15829 0.07914 0.15649
Si Si5 0.25598 0.12799 0.14609
O O_55_1 0.29521 0.14760 0.25000

_iza_sc_Energy_eV_TO2 = 0.155321

_iza_sc_FrameworkDensity = 23.476377

_iza_sc_avgTD10 = 971.267

loop_
_iza_sc_CoordinationSequence
1 4 10 22 39 58 83 119 165 214 258 315 383 462 543 622 
1 4 10 20 37 61 94 132 174 222 273 327 393 466 543 623 
1 4 9 17 32 57 89 118 147 188 249 320 388 452 524 615 
1 4 8 12 20 48 84 120 162 216 272 328 384 434 494 614 
1 4 8 16 30 52 90 127 168 221 270 328 385 445 530 620

loop_
_iza_sc_VertexSymbols
4.6.4.8.8.8
4.6.4.9_{2}.6.8_{2}
4.4.4.6.6.8
3.3.6.6.6.6
3.9_{3}.4.6.4.6

#MMJT_TO_anneal_parms 40 17.430257617 14.570457374 0.364196885 0.463189952 0.030659037 0.232445233 0.288570960 0.138898072 0.502933124 0.329431504 0.156863485 0.052515650 0.127988941 0.146089736 0.426042434 0.568884788 0.059365692 0.300645514 0.395770332 0.112696394 0.304784821 0.450776902 -0.059931582 0.231184818 0.280510152 0.260730973 0.106523562 0.269249657 0.218790059 0.095817993 0.442416395 0.303659401 0.434335395 0.156407459 0.280405080 0.158504431 0.100727207 0.079142828 0.156492171 0.147604446 0.155320690
# Graph Descriptor
# 194
# 5
# 0 0 0 7 16 
# 13
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 0 4
# 2 26 2
# 2 34 2
# 2 37 2
# 3 1 3
# 3 0 4
# 4 18 4