Viewer

194_6_100552796 Dupes Run TOTOPOL

Structure Data

Name

194_6_100552796

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

17.770

UC volume (Å³)

8103.404

avg. TD₁₀

699

Lattice Parameters

23.269

17.282

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 47 65 85 114 154 193 233 283 335 396 466
VS T1	4.5_{3}.4.8.12.18_{3}
CS T2	1 4 9 17 29 44 63 88 120 156 191 230 283 354 426 479
VS T2	4.6.4.8.4.8_{4}
CS T3	1 4 9 15 24 39 59 83 110 140 175 223 286 344 388 439
VS T3	4.4.4.8_{3}.5.8_{2}
CS T4	1 4 10 17 30 46 63 88 119 145 184 232 286 334 396 461
VS T4	4.5_{2}.4.8.5.5
CS T5	1 4 9 17 27 44 66 89 115 144 180 225 285 344 395 452
VS T5	4.4.4.8_{3}.8_{2}.10
CS T6	1 4 9 16 28 42 60 86 112 142 181 228 278 333 395 458
VS T6	4.4.4.5_{2}.5.8

Topological Spheres data

D_i	D_f	D_sf
11.82	11.27	1.42

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100552796_bgbmin.cif
# energy = 0.206242
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           23.2690
_cell_length_b           23.2690
_cell_length_c           17.2815
_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 0.47292 0.40683 0.04134
O O_11_1 0.44435 0.44435 0.00000
O O_11_2 0.55203 0.44797 0.02495
O O_12_1 0.45091 0.42172 0.12130
O O_13_1 0.33187 0.43332 -0.00608
Si Si2 0.38629 0.40233 0.17015
O O_22_1 0.41867 0.43313 0.25000
O O_24_1 0.33566 0.43193 0.15062
O O_25_1 0.34769 0.32389 0.17274
Si Si3 0.27496 0.35542 0.00000
O O_33_1 0.31078 0.31078 0.00000
O O_34_1 0.22997 0.33798 0.08331
O O_35_1 0.23411 0.34426 -0.08344
Si Si4 0.25398 0.38513 0.16363
O O_44_1 0.24020 0.34750 0.25000
O O_44_2 0.21311 0.42622 0.16318
Si Si5 0.37817 0.27528 0.16565
O O_55_1 0.35883 0.23538 0.25000
O O_56_1 0.46075 0.31765 0.15564
Si Si6 0.53757 0.33149 0.16055
O O_66_1 0.55317 0.33134 0.25000
O O_66_2 0.59594 0.40406 0.12933
O O_66_3 0.54283 0.27142 0.11889

_iza_sc_Energy_eV_TO2 = 0.206242

_iza_sc_FrameworkDensity = 17.770232

_iza_sc_avgTD10 = 698.000

loop_
_iza_sc_CoordinationSequence
1 4 9 15 24 39 59 83 110 140 175 223 286 344 388 439 
1 4 9 16 28 42 60 86 112 142 181 228 278 333 395 458 
1 4 10 17 30 46 63 88 119 145 184 232 286 334 396 461 
1 4 10 19 31 47 65 85 114 154 193 233 283 335 396 466 
1 4 9 17 27 44 66 89 115 144 180 225 285 344 395 452 
1 4 9 17 29 44 63 88 120 156 191 230 283 354 426 479

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.5.8_{2}
4.4.4.5_{2}.5.8
4.5_{2}.4.8.5.5
4.5_{3}.4.8.12.18_{3}
4.4.4.8_{3}.8_{2}.10
4.6.4.8.4.8_{4}

#MMJT_TO_anneal_parms 59 23.269027784 17.281534172 0.472924574 0.406834342 0.041343377 0.386292707 0.402326950 0.170153716 0.274962407 0.355423824 0.000001761 0.253982890 0.385127705 0.163634672 0.378171685 0.275280822 0.165650654 0.537571725 0.331491344 0.160551280 0.444353173 0.447974185 0.024954974 0.450910815 0.421716202 0.121295073 0.331867824 0.433318988 -0.006079463 0.418667401 0.433131808 0.335655441 0.431925427 0.150621213 0.347686423 0.323892088 0.172743433 0.310779249 0.229966684 0.337978450 0.083308057 0.234114543 0.344258366 -0.083443233 0.240202226 0.347497032 0.426224319 0.163184191 0.358825433 0.235379897 0.460745863 0.317648100 0.155640811 0.553174885 0.331338179 0.404055282 0.129326244 0.271415240 0.118889978 0.206241524
# 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 3
# 1 0 4
# 2 7 2
# 2 0 3
# 2 7 4
# 3 26 3
# 3 35 3
# 4 26 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5