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194_6_110038432 Dupes Run TOTOPOL

Structure Data

Name

194_6_110038432

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

19.278

UC volume (Å³)

7469.727

avg. TD₁₀

851

Lattice Parameters

13.627

46.449

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 36 56 82 114 150 185 222 269 332 405 473 532
VS T1	4.6.6.6_{2}.6_{3}.8
CS T2	1 4 9 18 33 52 71 95 134 182 229 275 320 370 439 524
VS T2	4.4.4.8_{3}.6_{2}.8_{2}
CS T3	1 4 9 18 34 58 86 114 147 190 242 295 339 379 431 505
VS T3	4.4.4.6.6.8
CS T4	1 4 10 20 35 55 76 100 135 180 229 277 320 367 438 526
VS T4	4.6.4.6_{2}.6.6_{2}
CS T5	1 4 9 16 26 42 65 92 121 156 202 257 313 365 417 479
VS T5	4.6.4.6_{2}.4.6_{3}
CS T6	1 4 11 22 36 56 82 116 156 194 230 271 328 397 462 519
VS T6	4.6_{2}.6.6.6.8

Topological Spheres data

D_i	D_f	D_sf
7.41	3.74	1.69

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110038432_bgbmin.cif
# energy = 0.264725
#FD = 19.28 T-atoms/1000 Angstroms^3

_cell_length_a           13.6270
_cell_length_b           13.6270
_cell_length_c           46.4487
_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 0.21958 0.22047 0.03474
O O_11_1 0.22062 0.22062 0.00000
O O_11_2 0.09183 0.18365 0.04545
O O_11_3 0.25442 0.12721 0.04597
O O_12_1 0.30796 0.35168 0.04582
Si Si2 0.33189 0.42529 0.07565
O O_22_1 0.44676 0.55324 0.07277
O O_22_2 0.21664 0.43328 0.08350
O O_23_1 0.35554 0.34839 0.09929
Si Si3 0.34898 0.28891 0.13042
O O_33_1 0.29536 0.14768 0.12907
O O_34_1 0.28813 0.33817 0.15150
O O_35_1 0.47061 0.34141 0.14466
Si Si4 0.32069 0.43132 0.17853
O O_44_1 0.45212 0.54788 0.17851
O O_44_2 0.24346 0.48691 0.17335
O O_46_1 0.26841 0.34825 0.20928
Si Si5 0.48073 0.33659 0.17956
O O_55_1 0.54918 0.45082 0.19639
O O_55_2 0.54286 0.27143 0.18724
O O_56_1 0.37030 0.27539 0.19404
Si Si6 0.29425 0.24686 0.21922
O O_66_1 0.36058 0.28064 0.25000
O O_66_2 0.20998 0.10499 0.21653

_iza_sc_Energy_eV_TO2 = 0.264725

_iza_sc_FrameworkDensity = 19.277672

_iza_sc_avgTD10 = 850.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 58 86 114 147 190 242 295 339 379 431 505 
1 4 11 22 36 56 82 116 156 194 230 271 328 397 462 519 
1 4 10 20 35 55 76 100 135 180 229 277 320 367 438 526 
1 4 11 22 36 56 82 114 150 185 222 269 332 405 473 532 
1 4 9 16 26 42 65 92 121 156 202 257 313 365 417 479 
1 4 9 18 33 52 71 95 134 182 229 275 320 370 439 524

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.8
4.6_{2}.6.6.6.8
4.6.4.6_{2}.6.6_{2}
4.6.6.6_{2}.6_{3}.8
4.6.4.6_{2}.4.6_{3}
4.4.4.8_{3}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 61 13.627045554 46.448731890 0.219576242 0.220470006 0.034743758 0.331889435 0.425287875 0.075652385 0.348979370 0.288913896 0.130424997 0.320686166 0.431322516 0.178533772 0.480730489 0.336593230 0.179560891 0.294245743 0.246863248 0.219221155 0.220617391 0.183651387 0.045445892 0.127211787 0.045972384 0.307960761 0.351679499 0.045823705 0.553236708 0.072774455 0.433283392 0.083502455 0.355544347 0.348394189 0.099289260 0.147680536 0.129074695 0.288132909 0.338169841 0.151498322 0.470612473 0.341409434 0.144664776 0.547878618 0.178509434 0.486913828 0.173353066 0.268408609 0.348247161 0.209281353 0.450818818 0.196385167 0.271429706 0.187241208 0.370304583 0.275385349 0.194043737 0.360584360 0.280639117 0.104988552 0.216529281 0.264724890
# 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 35 1
# 1 0 2
# 2 37 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 35 3
# 3 0 5
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 37 5