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194_6_100575283 Dupes Run TOTOPOL

Structure Data

Name

194_6_100575283

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

18.485

UC volume (Å³)

7790.249

avg. TD₁₀

872

Lattice Parameters

25.200

14.165

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 31 47 69 100 146 191 226 263 315 384 449 522
VS T1	4.6_{3}.4.8.5_{2}.6_{2}
CS T2	1 4 11 16 32 49 69 109 148 174 222 276 330 393 465 547
VS T2	4.5.5.5_{3}.5_{2}.6
CS T3	1 4 11 22 36 58 86 114 147 188 236 290 351 425 499 567
VS T3	4.5_{2}.6_{2}.8_{2}.8.8_{2}
CS T4	1 4 11 23 39 57 82 115 151 192 245 307 365 426 500 583
VS T4	4.5.5.8.5.8
CS T5	1 4 11 20 33 53 74 104 144 185 231 286 345 406 472 548
VS T5	4.8.5_{2}.6_{2}.6_{3}.7_{2}
CS T6	1 4 10 20 34 50 75 109 145 185 230 280 331 388 466 545
VS T6	4.8_{3}.4.8_{4}.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
9.27	7.53	3.49

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100575283_bgbmin.cif
# energy = 0.261124
#FD = 18.48 T-atoms/1000 Angstroms^3

_cell_length_a           25.2000
_cell_length_b           25.2000
_cell_length_c           14.1651
_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 0.47696 0.39932 0.00296
O O_11_1 0.42970 0.42970 0.00000
O O_11_2 0.54497 0.45503 0.02495
O O_12_1 0.45851 0.35271 0.08993
O O_13_1 0.35842 0.48361 0.08547
Si Si2 0.39610 0.31930 0.14740
O O_22_1 0.41107 0.30319 0.25000
O O_24_1 0.37350 0.37111 0.15664
O O_25_1 0.34543 0.25339 0.09521
Si Si3 0.28887 0.44861 0.13482
O O_33_1 0.29610 0.45392 0.25000
O O_33_2 0.23165 0.46330 0.10215
O O_34_1 0.27325 0.38174 0.10314
Si Si4 0.31077 0.34357 0.10193
O O_44_1 0.32186 0.32186 0.00000
O O_46_1 0.27138 0.28825 0.16149
Si Si5 0.27705 0.19551 0.05846
O O_55_1 0.28094 0.14047 0.10077
O O_56_1 0.21480 0.18584 0.11079
O O_56_2 0.18549 0.26567 0.05638
Si Si6 0.20621 0.24000 0.14620
O O_66_1 0.17076 0.22800 0.25000

_iza_sc_Energy_eV_TO2 = 0.261124

_iza_sc_FrameworkDensity = 18.484613

_iza_sc_avgTD10 = 870.833

loop_
_iza_sc_CoordinationSequence
1 4 11 23 39 57 82 115 151 192 245 307 365 426 500 583 
1 4 11 20 33 53 74 104 144 185 231 286 345 406 472 548 
1 4 11 22 36 58 86 114 147 188 236 290 351 425 499 567 
1 4 11 16 32 49 69 109 148 174 222 276 330 393 465 547 
1 4 10 20 34 50 75 109 145 185 230 280 331 388 466 545 
1 4 10 19 31 47 69 100 146 191 226 263 315 384 449 522

loop_
_iza_sc_VertexSymbols
4.5.5.8.5.8
4.8.5_{2}.6_{2}.6_{3}.7_{2}
4.5_{2}.6_{2}.8_{2}.8.8_{2}
4.5.5.5_{3}.5_{2}.6
4.8_{3}.4.8_{4}.5.8_{2}
4.6_{3}.4.8.5_{2}.6_{2}

#MMJT_TO_anneal_parms 58 25.199999637 14.165125410 0.476955233 0.399320772 0.002961714 0.396097567 0.319299025 0.147398337 0.288874206 0.448614932 0.134822197 0.310772567 0.343568023 0.101927140 0.277045418 0.195510301 0.058461727 0.206210178 0.239996949 0.146197809 0.429704792 0.455025447 0.024951758 0.458506119 0.352708973 0.089934386 0.358422425 0.483611602 0.085465921 0.411072020 0.303187693 0.373499764 0.371105446 0.156637328 0.345425985 0.253394158 0.095206016 0.296101289 0.453921651 0.463299854 0.102146573 0.273251731 0.381740487 0.103136949 0.321864077 0.271381531 0.288249947 0.161488462 0.140470290 0.100774157 0.214795737 0.185836176 0.110792871 0.185489638 0.265671256 0.056384997 0.170759099 0.228000046 0.261123745
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 16
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 35 2
# 2 0 3
# 3 7 3
# 3 0 5
# 4 37 4
# 4 0 5
# 4 7 5
# 5 26 5