Viewer

194_6_165065249 Dupes Run TOTOPOL

Structure Data

Name

194_6_165065249

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.04

FD (T/1000 Å³)

5.620

UC volume (Å³)

23488.611

avg. TD₁₀

353

Lattice Parameters

58.169

8.016

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 12 16 21 26 32 43 60 78 92 105 118 129 140
VS T1	4.4.4.12.4.12
CS T2	1 4 9 16 25 36 47 57 66 73 81 90 100 113 125 138
VS T2	4.5.4.8.4.12
CS T3	1 4 8 11 17 29 42 52 60 69 78 87 101 118 132 142
VS T3	4.4.4.5.4.12
CS T4	1 4 10 19 30 40 48 56 64 74 84 92 98 106 122 146
VS T4	4.8.4.8.5.6
CS T5	1 4 7 9 13 19 28 39 48 60 77 91 103 118 130 140
VS T5	4.4.4.4.4.12
CS T6	1 4 7 9 12 21 35 46 54 64 76 88 101 116 131 143
VS T6	4.4.4.4.4.12

Topological Spheres data

D_i	D_f	D_sf
51.09	50.94	2.34

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_165065249_bgbmin.cif
# energy = 0.043978
#FD = 5.62 T-atoms/1000 Angstroms^3

_cell_length_a           58.1695
_cell_length_b           58.1695
_cell_length_c           8.0156
_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 0.46062 0.48774 0.04913
O O_11_1 0.46052 0.46052 0.00000
O O_11_2 0.46107 0.49010 0.25000
O O_11_3 0.48699 0.51301 -0.02605
O O_12_1 0.43482 0.48884 -0.02538
Si Si2 0.43142 0.51280 0.05743
O O_22_1 0.42377 0.50528 0.25000
O O_22_2 0.45932 0.54068 0.04455
O O_23_1 0.40745 0.51607 -0.02651
Si Si3 0.40631 0.54185 0.04797
O O_33_1 0.40735 0.54186 0.25000
O O_33_2 0.43190 0.56810 -0.02232
O O_34_1 0.38006 0.54299 -0.01060
Si Si4 0.37665 0.56763 0.06064
O O_44_1 0.36562 0.56101 0.25000
O O_44_2 0.40508 0.59492 0.05871
O O_45_1 0.35570 0.57153 -0.05202
Si Si5 0.59546 0.34911 0.07018
O O_55_1 0.59292 0.33494 0.25000
O O_55_2 0.62345 0.37655 0.06321
O O_56_1 0.33025 0.59431 0.08339
Si Si6 0.33285 0.61139 0.25000
O O_66_1 0.36145 0.63855 0.25000
O O_66_2 0.30944 0.61887 0.25000

_iza_sc_Energy_eV_TO2 = 0.043978

_iza_sc_FrameworkDensity = 5.619715

_iza_sc_avgTD10 = 352.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 21 26 32 43 60 78 92 105 118 129 140 
1 4 7 9 13 19 28 39 48 60 77 91 103 118 130 140 
1 4 7 9 12 21 35 46 54 64 76 88 101 116 131 143 
1 4 8 11 17 29 42 52 60 69 78 87 101 118 132 142 
1 4 9 16 25 36 47 57 66 73 81 90 100 113 125 138 
1 4 10 19 30 40 48 56 64 74 84 92 98 106 122 146

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12
4.4.4.4.4.12
4.4.4.4.4.12
4.4.4.5.4.12
4.5.4.8.4.12
4.8.4.8.5.6

#MMJT_TO_anneal_parms 57 58.169535717 8.015632237 0.460619481 0.487741100 0.049126299 0.431421211 0.512795532 0.057428958 0.406306652 0.541846242 0.047971053 0.376646667 0.567633723 0.060644535 0.595455692 0.349105958 0.070183864 0.332845903 0.611388960 0.460522238 0.461073781 0.490101191 0.513012907 -0.026048207 0.434823482 0.488841716 -0.025375842 0.423772327 0.505275864 0.540676145 0.044548505 0.407445857 0.516068684 -0.026505022 0.407351001 0.541859054 0.568098906 -0.022323050 0.380060339 0.542993062 -0.010600908 0.365623258 0.561011522 0.594916673 0.058713875 0.355697305 0.571529990 -0.052016703 0.592916029 0.334935457 0.376552560 0.063205842 0.330248035 0.594307007 0.083389902 0.638554810 0.618872681 0.043977802
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 10 
# 18
# 0 7 0
# 0 26 0
# 0 34 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 0 2
# 2 26 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 7 4
# 4 26 4
# 4 34 4
# 4 7 5
# 5 15 5
# 5 16 5