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194_6_100418494 Dupes Run TOTOPOL

Structure Data

Name

194_6_100418494

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

16.139

UC volume (Å³)

8922.224

avg. TD₁₀

572

Lattice Parameters

23.322

18.941

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 32 44 62 90 118 144 176 205 242 299 339
VS T1	4.4.4_{2}.8.6_{2}.22_{2}
CS T2	1 4 9 15 23 37 52 66 93 128 156 185 219 256 302 348
VS T2	4.4_{2}.6_{3}.18_{33}.6_{6}.8
CS T3	1 4 9 16 25 35 48 72 100 122 152 187 218 256 294 343
VS T3	4.4.4.8.4.8
CS T4	1 4 9 15 22 34 48 64 92 120 144 180 219 253 292 339
VS T4	4.6_{4}.4.8.4.18_{2}
CS T5	1 4 9 15 26 36 48 74 96 118 154 185 214 258 296 337
VS T5	4.4.4.6_{3}.4.6_{3}

Topological Spheres data

D_i	D_f	D_sf
10.46	7.83	2.09

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100418494_bgbmin.cif
# energy = 0.258794
#FD = 16.14 T-atoms/1000 Angstroms^3

_cell_length_a           23.3224
_cell_length_b           23.3224
_cell_length_c           18.9407
_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 0.47703 0.40193 0.02176
O O_11_1 0.44704 0.44704 0.00000
O O_11_2 0.55662 0.44338 0.00385
O O_12_1 0.46309 0.37587 0.10598
O O_13_1 0.34433 0.43259 0.03304
Si Si2 0.41138 0.35750 0.17346
O O_22_1 0.44890 0.38252 0.25000
O O_23_1 0.37055 0.39537 0.15657
O O_24_1 0.35855 0.27688 0.17865
Si Si3 0.32599 0.36939 0.08542
O O_35_1 0.25356 0.35545 0.10733
O O_36_1 0.33053 0.29751 0.05511
Si Si4 0.27704 0.22443 0.17741
O O_44_1 0.25485 0.18227 0.25000
O O_45_1 0.23680 0.26034 0.17256
O O_46_1 0.25136 0.18015 0.10707
Si Si5 0.20301 0.28230 0.11462
O O_55_1 0.13602 0.27204 0.14785
O O_56_1 0.25211 0.19201 -0.03439
Si Si6 0.29661 0.21112 0.03880
O O_66_1 0.34014 0.17007 0.03639

_iza_sc_Energy_eV_TO2 = 0.258794

_iza_sc_FrameworkDensity = 16.139443

_iza_sc_avgTD10 = 570.500

loop_
_iza_sc_CoordinationSequence
1 4 9 15 22 34 48 64 92 120 144 180 219 253 292 339 
1 4 8 13 21 32 44 62 90 118 144 176 205 242 299 339 
1 4 9 15 26 36 48 74 96 118 154 185 214 258 296 337 
1 4 9 16 25 35 48 72 100 122 152 187 218 256 294 343 
1 4 9 15 23 37 52 66 93 128 156 185 219 256 302 348 
1 4 9 15 23 37 52 66 93 128 156 185 219 256 302 348

loop_
_iza_sc_VertexSymbols
4.6_{4}.4.8.4.18_{2}
4.4.4_{2}.8.6_{2}.22_{2}
4.4.4.6_{3}.4.6_{3}
4.4.4.8.4.8
4.4_{2}.6_{3}.18_{33}.6_{6}.8
4.4_{2}.6_{3}.18_{33}.6_{6}.8

#MMJT_TO_anneal_parms 58 23.322426445 18.940692458 0.477034982 0.401927544 0.021755633 0.411376319 0.357502251 0.173458843 0.325986607 0.369385151 0.085419671 0.277040558 0.224432347 0.177405598 0.203014198 0.282301682 0.114618376 0.296605935 0.211123254 0.038797653 0.447042628 0.443384146 0.003852988 0.463092600 0.375865087 0.105980252 0.344329213 0.432586806 0.033038538 0.448899193 0.382520519 0.370549902 0.395369730 0.156569102 0.358546786 0.276880693 0.178650824 0.253564988 0.355446828 0.107325663 0.330529950 0.297511996 0.055109631 0.254849981 0.182270499 0.236795821 0.260342809 0.172563723 0.251356176 0.180145178 0.107066465 0.272035026 0.147854864 0.252108885 0.192013929 -0.034386750 0.170071142 0.036388399 0.258794252
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 15
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 0 5
# 3 26 3
# 3 0 4
# 3 0 5
# 4 35 4
# 4 7 5
# 5 37 5