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194_6_94365899 Dupes Run TOTOPOL

Structure Data

Name

194_6_94365899

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.41

FD (T/1000 Å³)

20.718

UC volume (Å³)

6950.578

avg. TD₁₀

751

Lattice Parameters

22.250

16.212

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 28 47 66 86 118 159 204 254 304 355 415 487
VS T1	4.4.4.10.6_{2}.12_{2}
CS T2	1 4 8 12 18 31 54 86 123 160 199 247 303 358 410 467
VS T2	4.4.4.6.4.12_{2}
CS T3	1 4 9 17 30 50 75 102 134 169 204 251 312 371 428 494
VS T3	4.4.4.8_{2}.6_{2}.8_{2}
CS T4	1 4 10 20 33 50 73 102 137 176 215 256 307 372 444 511
VS T4	4.4.6_{2}.10.6_{2}.10
CS T5	1 4 9 16 25 40 64 93 124 157 194 240 298 363 425 481
VS T5	4.6.4.6_{2}.4.6_{2}
CS T6	1 4 8 14 24 39 61 87 118 160 206 250 297 353 421 492
VS T6	4.4.4.10.4.12_{2}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_94365899_bgbmin.cif
# energy = 0.406535
#FD = 20.72 T-atoms/1000 Angstroms^3

_cell_length_a           22.2497
_cell_length_b           22.2497
_cell_length_c           16.2122
_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 0.40121 0.45834 0.07218
O O_11_1 0.41292 0.41292 0.00000
O O_11_2 0.45729 0.54271 0.06329
O O_12_1 0.35703 0.43831 0.16165
O O_13_1 0.32513 0.42477 0.04966
Si Si2 0.31060 0.48502 0.16697
O O_22_1 0.33696 0.52948 0.25000
O O_22_2 0.22329 0.44657 0.16971
O O_24_1 0.33572 0.54234 0.09494
Si Si3 0.26187 0.39667 0.00000
O O_33_1 0.18665 0.37330 0.04178
O O_34_1 0.46980 0.29280 0.04702
O O_35_1 0.34408 0.25774 0.07594
Si Si4 0.54600 0.33345 0.00482
O O_44_1 0.59068 0.40932 0.04483
O O_44_2 0.58545 0.29273 0.02861
Si Si5 0.29214 0.21732 0.15531
O O_55_1 0.31591 0.25182 0.25000
O O_55_2 0.28504 0.14252 0.15998
O O_56_1 0.21403 0.20362 0.13285
Si Si6 0.13660 0.13639 0.15194
O O_66_1 0.12770 0.12775 0.25000
O O_66_2 0.07382 0.14765 0.11632
O O_66_3 0.13115 0.06557 0.11481

_iza_sc_Energy_eV_TO2 = 0.406535

_iza_sc_FrameworkDensity = 20.717779

_iza_sc_avgTD10 = 749.833

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 102 137 176 215 256 307 372 444 511 
1 4 9 17 30 50 75 102 134 169 204 251 312 371 428 494 
1 4 9 16 28 47 66 86 118 159 204 254 304 355 415 487 
1 4 9 16 25 40 64 93 124 157 194 240 298 363 425 481 
1 4 8 14 24 39 61 87 118 160 206 250 297 353 421 492 
1 4 8 12 18 31 54 86 123 160 199 247 303 358 410 467

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10.6_{2}.10
4.4.4.8_{2}.6_{2}.8_{2}
4.4.4.10.6_{2}.12_{2}
4.6.4.6_{2}.4.6_{2}
4.4.4.10.4.12_{2}
4.4.4.6.4.12_{2}

#MMJT_TO_anneal_parms 61 22.249664241 16.212191903 0.401206861 0.458341755 0.072184801 0.310597361 0.485016296 0.166966099 0.261868959 0.396670212 0.000003525 0.545995933 0.333452683 0.004823830 0.292140206 0.217322810 0.155308276 0.136603292 0.136394014 0.151944274 0.412916934 0.542709725 0.063285489 0.357033106 0.438314963 0.161649552 0.325132222 0.424771315 0.049656071 0.336955081 0.529482058 0.446572163 0.169705282 0.335716363 0.542339915 0.094936162 0.373302497 0.041783298 0.469801617 0.292802017 0.047016965 0.344083122 0.257738332 0.075938651 0.409320902 0.044826328 0.292725802 0.028613125 0.315913665 0.251815699 0.142520577 0.159976183 0.214026009 0.203615171 0.132849956 0.127695048 0.127747018 0.147647800 0.116316882 0.065573648 0.114814231 0.406535362
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 35 1
# 1 7 3
# 2 35 2
# 2 7 3
# 2 7 4
# 3 34 3
# 3 37 3
# 4 26 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5