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194_6_110363249 Dupes Run TOTOPOL

Structure Data

Name

194_6_110363249

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

17.007

UC volume (Å³)

8467.108

avg. TD₁₀

594

Lattice Parameters

15.520

40.593

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 49 67 86 110 142 182 226 271 321 375 426
VS T1	4.6.4.8_{3}.6.6_{2}
CS T2	1 4 9 17 26 34 47 69 96 125 158 197 243 294 343 395
VS T2	4.6.4.6_{2}.4.8
CS T3	1 4 10 18 27 39 54 72 93 121 159 203 252 301 347 394
VS T3	4.6.4.6.6.6_{2}
CS T4	1 4 9 15 21 29 41 59 83 112 148 188 229 273 326 390
VS T4	4.4.4.6.6.20_{4}
CS T5	1 4 8 12 17 25 37 53 75 105 141 180 220 263 316 383
VS T5	4.4.4.4.6.20_{4}
CS T6	1 4 10 20 32 45 60 79 105 137 175 221 268 308 350 405
VS T6	4.6.4.6_{2}.6.8_{3}

Topological Spheres data

D_i	D_f	D_sf
9.55	5.74	2.42

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110363249_bgbmin.cif
# energy = 0.267682
#FD = 17.01 T-atoms/1000 Angstroms^3

_cell_length_a           15.5195
_cell_length_b           15.5195
_cell_length_c           40.5928
_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 0.19668 0.19647 0.03691
O O_11_1 0.16309 0.16309 0.00000
O O_11_2 0.10500 0.20999 0.05307
O O_11_3 0.20855 0.10427 0.05329
O O_12_1 0.30593 0.30438 0.03218
Si Si2 0.43305 0.36072 0.03175
O O_22_1 0.51619 0.48381 0.02929
O O_23_1 0.44107 0.32334 0.06943
O O_24_1 0.31854 0.46081 0.00067
Si Si3 0.41703 0.40206 0.09161
O O_33_1 0.52059 0.47941 0.10802
O O_34_1 0.37932 0.45644 0.06728
O O_35_1 0.33568 0.36512 0.12161
Si Si4 0.33082 0.49277 0.03985
O O_44_1 0.38885 0.61115 0.04185
O O_44_2 0.22373 0.44746 0.05483
Si Si5 0.33595 0.45689 0.14510
O O_55_1 0.43051 0.56949 0.13585
O O_55_2 0.22736 0.45472 0.14269
O O_56_1 0.35520 0.43235 0.18284
Si Si6 0.33723 0.47710 0.21631
O O_66_1 0.36483 0.43808 0.25000
O O_66_2 0.40252 0.59748 0.21477
O O_66_3 0.22117 0.44234 0.21715

_iza_sc_Energy_eV_TO2 = 0.267682

_iza_sc_FrameworkDensity = 17.006904

_iza_sc_avgTD10 = 592.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 49 67 86 110 142 182 226 271 321 375 426 
1 4 10 20 32 45 60 79 105 137 175 221 268 308 350 405 
1 4 9 17 26 34 47 69 96 125 158 197 243 294 343 395 
1 4 10 18 27 39 54 72 93 121 159 203 252 301 347 394 
1 4 9 15 21 29 41 59 83 112 148 188 229 273 326 390 
1 4 8 12 17 25 37 53 75 105 141 180 220 263 316 383

loop_
_iza_sc_VertexSymbols
4.6.4.8_{3}.6.6_{2}
4.6.4.6_{2}.6.8_{3}
4.6.4.6_{2}.4.8
4.6.4.6.6.6_{2}
4.4.4.6.6.20_{4}
4.4.4.4.6.20_{4}

#MMJT_TO_anneal_parms 61 15.519538797 40.592796534 0.196681333 0.196465990 0.036913069 0.433048587 0.360717793 0.031753193 0.417031351 0.402055564 0.091614842 0.330817436 0.492766314 0.039850914 0.335952909 0.456892836 0.145104355 0.337228137 0.477102759 0.216310215 0.163094300 0.209992670 0.053071832 0.104274375 0.053294940 0.305931981 0.304376452 0.032181040 0.483814903 0.029286967 0.441068523 0.323343050 0.069432169 0.318535508 0.460811097 0.000666741 0.479408801 0.108015161 0.379319312 0.456435473 0.067279705 0.335681916 0.365121769 0.121610053 0.611152070 0.041850988 0.447455594 0.054831562 0.569489240 0.135853437 0.454717076 0.142686756 0.355200198 0.432348039 0.182836698 0.364834166 0.438082724 0.597482962 0.214771581 0.442335150 0.217151235 0.267682458
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 35 3
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 35 5