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194_6_100102162 Dupes Run TOTOPOL

Structure Data

Name

194_6_100102162

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

18.501

UC volume (Å³)

7783.293

avg. TD₁₀

821

Lattice Parameters

24.637

14.807

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 33 51 74 104 139 176 222 271 318 372 437 508
VS T1	4.4.6.6_{2}.6.6_{2}
CS T2	1 4 10 20 35 57 82 111 151 194 231 268 318 386 459 525
VS T2	4.4.6_{2}.8_{3}.6_{3}.8_{3}
CS T3	1 4 10 21 36 57 88 122 153 187 234 293 348 396 457 541
VS T3	4.4.6_{2}.8.6_{2}.8
CS T4	1 4 10 20 36 59 83 110 148 190 228 269 324 390 454 516
VS T4	4.4.6_{2}.8_{2}.6_{3}.8_{3}
CS T5	1 4 9 17 29 44 60 78 104 143 194 254 320 385 442 493
VS T5	4.4.4.6.6.8
CS T6	1 4 10 19 30 43 59 83 114 149 195 251 307 364 425 485
VS T6	4.4.6.6_{2}.6.8

Topological Spheres data

D_i	D_f	D_sf
7.26	6.04	3.56

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100102162_bgbmin.cif
# energy = 0.274686
#FD = 18.50 T-atoms/1000 Angstroms^3

_cell_length_a           24.6368
_cell_length_b           24.6368
_cell_length_c           14.8069
_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 0.39548 0.47590 0.00000
O O_11_1 0.42899 0.42899 0.00000
O O_11_2 0.45358 0.54642 -0.00873
O O_12_1 0.35535 0.47682 0.09394
O O_13_1 0.46834 0.34896 0.08702
Si Si2 0.28270 0.43832 0.13939
O O_22_1 0.28696 0.43129 0.25000
O O_22_2 0.23168 0.46336 0.11667
O O_24_1 0.37217 0.25881 -0.08942
Si Si3 0.43152 0.27990 0.13887
O O_33_1 0.43047 0.28862 0.25000
O O_33_2 0.45422 0.22711 0.11578
O O_34_1 0.36287 0.25427 0.09714
Si Si4 0.33829 0.26703 0.00020
O O_44_1 0.32726 0.32726 0.00000
O O_45_1 0.27129 0.21065 -0.00915
Si Si5 0.16538 0.20965 0.06039
O O_55_1 0.15077 0.15077 0.00000
O O_55_2 0.11051 0.22101 0.07984
O O_56_1 0.18205 0.19300 0.15282
Si Si6 0.12004 0.11914 0.15051
O O_66_1 0.10246 0.10207 0.25000
O O_66_2 0.05303 0.10607 0.10625
O O_66_3 0.14051 0.07026 0.11572

_iza_sc_Energy_eV_TO2 = 0.274686

_iza_sc_FrameworkDensity = 18.501240

_iza_sc_avgTD10 = 820.333

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 57 88 122 153 187 234 293 348 396 457 541 
1 4 10 20 35 57 82 111 151 194 231 268 318 386 459 525 
1 4 10 20 36 59 83 110 148 190 228 269 324 390 454 516 
1 4 10 20 33 51 74 104 139 176 222 271 318 372 437 508 
1 4 10 19 30 43 59 83 114 149 195 251 307 364 425 485 
1 4 9 17 29 44 60 78 104 143 194 254 320 385 442 493

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8_{3}.6_{3}.8_{3}
4.4.6_{2}.8_{2}.6_{3}.8_{3}
4.4.6.6_{2}.6.6_{2}
4.4.6.6_{2}.6.8
4.4.4.6.6.8

#MMJT_TO_anneal_parms 59 24.636778889 14.806866717 0.395475055 0.475895682 0.000000515 0.282700184 0.438318734 0.139394069 0.431518369 0.279902397 0.138870851 0.338290295 0.267033181 0.000199076 0.165381606 0.209651770 0.060390482 0.120043802 0.119139643 0.150513310 0.428987953 0.546416572 -0.008725669 0.355353762 0.476820256 0.093938329 0.468340370 0.348960598 0.087016532 0.286958505 0.431288354 0.463358560 0.116670348 0.372169868 0.258812105 -0.089418772 0.430471795 0.288617896 0.227109509 0.115780911 0.362870795 0.254265071 0.097135924 0.327259235 0.271292421 0.210652628 -0.009146987 0.150771712 0.221011503 0.079840819 0.182054116 0.193001181 0.152815629 0.102456320 0.102066486 0.106066907 0.106250460 0.070255571 0.115724505 0.274686156
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 26 2
# 2 37 2
# 2 0 3
# 3 7 3
# 3 7 4
# 4 7 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5