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194_6_100554174 Dupes Run TOTOPOL

Structure Data

Name

194_6_100554174

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.17

FD (T/1000 Å³)

15.427

UC volume (Å³)

9334.497

avg. TD₁₀

682

Lattice Parameters

23.950

18.792

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 32 50 70 90 115 150 189 235 290 349 409 467
VS T1	4.4.5.12_{3}.6.12_{2}
CS T2	1 4 10 16 22 32 49 77 113 145 172 205 248 295 344 404
VS T2	4.5_{2}.4.6.5.6
CS T3	1 4 10 16 26 39 56 81 113 147 178 216 256 308 367 430
VS T3	4.5.4.6.5.5
CS T4	1 4 10 18 25 36 56 84 120 155 180 207 252 308 362 417
VS T4	4.5_{2}.4.6.6.12_{2}
CS T5	1 4 10 16 22 32 50 77 107 144 182 213 243 284 344 410
VS T5	4.5.4.5_{2}.6.8_{2}
CS T6	1 4 9 17 29 44 61 83 116 156 192 225 269 329 392 446
VS T6	4.4.4.5.12_{2}.18_{14}

Topological Spheres data

D_i	D_f	D_sf
10.33	7.23	4.33

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100554174_bgbmin.cif
# energy = 0.171643
#FD = 15.43 T-atoms/1000 Angstroms^3

_cell_length_a           23.9496
_cell_length_b           23.9496
_cell_length_c           18.7916
_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 0.40772 0.48536 0.02615
O O_11_1 0.44691 0.44691 0.00000
O O_11_2 0.44287 0.55713 -0.00771
O O_12_1 0.39991 0.49414 0.10945
O O_13_1 0.44570 0.33245 -0.00638
Si Si2 0.37539 0.45172 0.17755
O O_22_1 0.37659 0.49014 0.25000
O O_24_1 0.42779 0.43265 0.18344
O O_25_1 0.30505 0.39033 0.16431
Si Si3 0.38205 0.31116 0.03827
O O_33_1 0.34279 0.34279 0.00000
O O_34_1 0.41796 0.34016 0.11719
O O_36_1 0.33431 0.23363 0.03162
Si Si4 0.46866 0.40058 0.17207
O O_44_1 0.47490 0.37341 0.25000
O O_44_2 0.54172 0.45828 0.14403
Si Si5 0.22965 0.33750 0.17212
O O_55_1 0.21840 0.30227 0.25000
O O_55_2 0.18606 0.37212 0.16822
O O_56_1 0.21008 0.28749 0.10500
Si Si6 0.19596 0.27027 0.01969
O O_66_1 0.21833 0.21833 0.00000
O O_66_2 0.11902 0.23803 0.00611

_iza_sc_Energy_eV_TO2 = 0.171643

_iza_sc_FrameworkDensity = 15.426680

_iza_sc_avgTD10 = 681.333

loop_
_iza_sc_CoordinationSequence
1 4 10 16 22 32 49 77 113 145 172 205 248 295 344 404 
1 4 10 16 22 32 50 77 107 144 182 213 243 284 344 410 
1 4 10 16 26 39 56 81 113 147 178 216 256 308 367 430 
1 4 10 18 25 36 56 84 120 155 180 207 252 308 362 417 
1 4 9 17 29 44 61 83 116 156 192 225 269 329 392 446 
1 4 10 19 32 50 70 90 115 150 189 235 290 349 409 467

loop_
_iza_sc_VertexSymbols
4.5_{2}.4.6.5.6
4.5.4.5_{2}.6.8_{2}
4.5.4.6.5.5
4.5_{2}.4.6.6.12_{2}
4.4.4.5.12_{2}.18_{14}
4.4.5.12_{3}.6.12_{2}

#MMJT_TO_anneal_parms 58 23.949582424 18.791589298 0.407715953 0.485359909 0.026151858 0.375388912 0.451720123 0.177546007 0.382053901 0.311160137 0.038272100 0.468660818 0.400579439 0.172066326 0.229647221 0.337504694 0.172124191 0.195958606 0.270274166 0.019693418 0.446906534 0.557134809 -0.007709858 0.399909024 0.494141438 0.109453257 0.445697461 0.332450497 -0.006381586 0.376589746 0.490140014 0.427785969 0.432645545 0.183437848 0.305046808 0.390327105 0.164313590 0.342789740 0.417964517 0.340156224 0.117190090 0.334311264 0.233627440 0.031615808 0.474898073 0.373412098 0.458277881 0.144029322 0.218396851 0.302265671 0.372124220 0.168218776 0.210076854 0.287490915 0.105004781 0.218329661 0.238031943 0.006109500 0.171643275
# 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 5
# 3 26 3
# 3 34 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5