Viewer

194_6_100383417 Dupes Run TOTOPOL

Structure Data

Name

194_6_100383417

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

11.795

UC volume (Å³)

12208.091

avg. TD₁₀

489

Lattice Parameters

28.892

16.888

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 22 32 46 66 88 100 102 113 146 193 243 284
VS T1	4.4.4.6.6.6_{3}
CS T2	1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261
VS T2	4.4.4.6.6_{2}.8
CS T3	1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261
VS T3	4.6.4.6.4.8
CS T4	1 4 10 20 33 45 52 58 71 94 125 158 183 194 203 233
VS T4	4.8.4.8.6.6
CS T5	1 4 10 16 20 30 48 68 86 97 102 115 147 193 243 284
VS T5	4.4.6.6_{2}.6.8_{3}
CS T6	1 4 8 13 18 23 34 53 77 100 112 113 121 153 204 259
VS T6	4.4.4.6.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
20.96	19.65	2.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100383417_bgbmin.cif
# energy = 0.214927
#FD = 11.80 T-atoms/1000 Angstroms^3

_cell_length_a           28.8918
_cell_length_b           28.8918
_cell_length_c           16.8876
_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 0.41879 0.47418 0.03066
O O_11_1 0.42993 0.42993 0.00000
O O_11_2 0.47510 0.52490 0.06680
O O_12_1 0.36316 0.43722 0.08697
O O_13_1 0.40551 0.49330 -0.04904
Si Si2 0.38771 0.44303 0.17200
O O_22_1 0.34939 0.41397 0.25000
O O_23_1 0.43396 0.42479 0.16270
O O_24_1 0.40545 0.50512 0.17564
Si Si3 0.48384 0.41358 0.14053
O O_33_1 0.53615 0.46385 0.17348
O O_35_1 0.48034 0.36098 0.17498
Si Si4 0.36648 0.53203 0.16835
O O_44_1 0.33008 0.51564 0.25000
O O_44_2 0.40404 0.59596 0.16926
O O_46_1 0.33250 0.51702 0.08129
Si Si5 0.53347 0.35391 0.16700
O O_55_1 0.53603 0.32473 0.25000
O O_55_2 0.58819 0.41181 0.16163
O O_56_1 0.52803 0.32186 0.08357
Si Si6 0.33197 0.55555 0.00528
O O_66_1 0.38870 0.61130 0.00408
O O_66_2 0.28456 0.56912 0.02211

_iza_sc_Energy_eV_TO2 = 0.214927

_iza_sc_FrameworkDensity = 11.795458

_iza_sc_avgTD10 = 487.833

loop_
_iza_sc_CoordinationSequence
1 4 8 13 18 23 34 53 77 100 112 113 121 153 204 259 
1 4 10 16 20 30 48 68 86 97 102 115 147 193 243 284 
1 4 9 15 22 32 46 66 88 100 102 113 146 193 243 284 
1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261 
1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261 
1 4 10 20 33 45 52 58 71 94 125 158 183 194 203 233

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{3}
4.4.6.6_{2}.6.8_{3}
4.4.4.6.6.6_{3}
4.4.4.6.6_{2}.8
4.6.4.6.4.8
4.8.4.8.6.6

#MMJT_TO_anneal_parms 60 28.891768604 16.887634227 0.418785185 0.474178194 0.030661338 0.387705979 0.443031368 0.172001318 0.483839859 0.413580571 0.140530057 0.366477086 0.532027397 0.168348235 0.533473972 0.353906442 0.166999882 0.331967417 0.555549866 0.005275101 0.429934829 0.524904663 0.066795393 0.363163525 0.437224939 0.086965088 0.405507019 0.493299303 -0.049040938 0.349391371 0.413972016 0.433962087 0.424785603 0.162703737 0.405445224 0.505122585 0.175644506 0.463854123 0.173481978 0.480341366 0.360979297 0.174979580 0.330084362 0.515636614 0.595957794 0.169264506 0.332499127 0.517024208 0.081286741 0.536034699 0.324728684 0.411813027 0.161632476 0.528031212 0.321856958 0.083567504 0.611297232 0.004083750 0.569121708 0.022109194 0.214927050
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 0 4
# 3 26 3
# 3 34 3
# 3 0 5
# 4 26 4
# 4 34 4
# 4 7 5
# 5 34 5
# 5 35 5