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194_6_105759407 Dupes Run TOTOPOL

Structure Data

Name

194_6_105759407

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.62

FD (T/1000 Å³)

16.287

UC volume (Å³)

8841.133

avg. TD₁₀

686

Lattice Parameters

18.829

28.797

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 15 28 49 68 87 116 148 180 223 271 319 375 439
VS T1	4.5_{2}.4.6.4.12
CS T2	1 4 8 15 27 42 60 79 103 145 194 228 262 314 365 415
VS T2	4.4.4.8.4.12
CS T3	1 4 9 14 24 43 62 83 111 143 175 213 260 310 368 439
VS T3	4.4.4.5.5.6
CS T4	1 4 9 16 23 32 48 77 115 153 185 212 243 288 354 436
VS T4	4.6.4.8.4.8
CS T5	1 4 11 21 31 45 68 94 120 154 194 233 282 342 396 445
VS T5	4.12_{5}.5.8.5.12
CS T6	1 4 8 13 22 36 55 76 105 146 183 210 246 290 341 419
VS T6	4.4.4.5_{2}.4.8

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_105759407_bgbmin.cif
# energy = 0.619413
#FD = 16.29 T-atoms/1000 Angstroms^3

_cell_length_a           18.8286
_cell_length_b           18.8286
_cell_length_c           28.7966
_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 0.48581 0.38424 0.00000
O O_11_1 0.43295 0.43295 0.00000
O O_11_2 0.57715 0.42285 0.02002
O O_12_1 0.29210 0.44055 0.01540
O O_13_1 0.37110 0.49808 0.05226
Si Si2 0.25264 0.35115 0.00000
O O_22_1 0.29316 0.29316 0.00000
O O_22_2 0.15241 0.30482 -0.00059
O O_24_1 0.29303 0.39609 -0.05438
Si Si3 0.37649 0.47556 0.10289
O O_33_1 0.46245 0.53755 0.12526
O O_34_1 0.36839 0.39134 0.09914
O O_35_1 0.30877 0.47806 0.13138
Si Si4 0.44014 0.37226 0.09605
O O_44_1 0.53596 0.46404 0.09076
O O_46_1 0.42970 0.34376 0.15259
Si Si5 0.32958 0.49822 0.18431
O O_55_1 0.40644 0.59356 0.19186
O O_55_2 0.24265 0.48531 0.20628
O O_56_1 0.35557 0.42820 0.20021
Si Si6 0.42898 0.40120 0.19974
O O_66_1 0.42265 0.35607 0.25000
O O_66_2 0.51589 0.48411 0.19882

_iza_sc_Energy_eV_TO2 = 0.619413

_iza_sc_FrameworkDensity = 16.287473

_iza_sc_avgTD10 = 684.500

loop_
_iza_sc_CoordinationSequence
1 4 9 14 24 43 62 83 111 143 175 213 260 310 368 439 
1 4 11 21 31 45 68 94 120 154 194 233 282 342 396 445 
1 4 8 13 22 36 55 76 105 146 183 210 246 290 341 419 
1 4 9 15 28 49 68 87 116 148 180 223 271 319 375 439 
1 4 9 16 23 32 48 77 115 153 185 212 243 288 354 436 
1 4 8 15 27 42 60 79 103 145 194 228 262 314 365 415

loop_
_iza_sc_VertexSymbols
4.4.4.5.5.6
4.12_{5}.5.8.5.12
4.4.4.5_{2}.4.8
4.5_{2}.4.6.4.12
4.6.4.8.4.8
4.4.4.8.4.12

#MMJT_TO_anneal_parms 59 18.828615795 28.796609382 0.485811248 0.384239629 0.000002727 0.252639146 0.351147997 0.000001180 0.376491759 0.475555028 0.102892632 0.440137030 0.372256281 0.096045939 0.329580908 0.498223334 0.184311635 0.428976138 0.401200296 0.199742935 0.432952129 0.422850416 0.020024736 0.292103553 0.440546346 0.015395443 0.371103204 0.498080212 0.052259011 0.293164738 0.304818115 -0.000592752 0.293030233 0.396088072 -0.054378336 0.537549538 0.125259245 0.368390392 0.391339967 0.099144114 0.308767007 0.478059067 0.131384031 0.464037581 0.090761246 0.429701529 0.343756303 0.152593563 0.593562893 0.191856534 0.485308367 0.206283127 0.355571107 0.428198630 0.200207290 0.422654280 0.356065192 0.484107588 0.198820679 0.619413294
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 7 1
# 0 7 2
# 1 7 1
# 1 35 1
# 1 7 3
# 2 34 2
# 2 0 3
# 2 0 4
# 3 34 3
# 3 0 5
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5