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194_6_101379279 Dupes Run TOTOPOL

Structure Data

Name

194_6_101379279

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

22.245

UC volume (Å³)

6473.415

avg. TD₁₀

881

Lattice Parameters

16.083

28.898

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 21 37 56 77 104 146 204 265 318 367 426 507 607
VS T1	4.6_{2}.4.8_{2}.8.12
CS T2	1 4 10 20 37 65 101 137 169 204 255 325 403 476 541 607
VS T2	4.6.4.8.6.6_{3}
CS T3	1 4 8 12 18 31 54 82 108 134 170 224 293 366 433 494
VS T3	4.4.4.6.4.8
CS T4	1 4 8 15 31 57 90 128 167 207 255 316 388 462 534 609
VS T4	4.4.4.6.4.6_{3}
CS T5	1 4 8 15 28 46 68 93 124 168 226 293 360 417 468 535
VS T5	4.4.4.8.4.8
CS T6	1 4 11 22 36 57 86 123 169 217 261 310 375 454 538 620
VS T6	4.8_{2}.6.6.6.12_{11}

Topological Spheres data

D_i	D_f	D_sf
7.88	3.01	1.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_101379279_bgbmin.cif
# energy = 0.259748
#FD = 22.24 T-atoms/1000 Angstroms^3

_cell_length_a           16.0831
_cell_length_b           16.0831
_cell_length_c           28.8977
_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 0.35535 0.45339 0.00000
O O_11_1 0.35429 0.35429 0.00000
O O_11_2 0.45673 0.54327 0.00524
O O_12_1 0.30693 0.46167 0.04068
O O_13_1 0.45950 0.31688 0.05270
Si Si2 0.32935 0.46211 0.09244
O O_22_1 0.43629 0.56371 0.10332
O O_22_2 0.23183 0.46367 0.11154
O O_23_1 0.32883 0.35212 0.09793
Si Si3 0.38547 0.28286 0.09815
O O_33_1 0.32333 0.16166 0.09414
O O_34_1 0.43581 0.30364 0.15112
Si Si4 0.44401 0.36920 0.19815
O O_44_1 0.41340 0.31492 0.25000
O O_44_2 0.55585 0.44415 0.20225
O O_45_1 0.38731 0.42976 0.18671
Si Si5 0.27366 0.37402 0.19815
O O_55_1 0.26861 0.34762 0.25000
O O_55_2 0.21724 0.43447 0.19581
O O_56_1 0.21997 0.27312 0.17211
Si Si6 0.16674 0.16653 0.19379
O O_66_1 0.16781 0.16630 0.25000
O O_66_2 0.05689 0.11379 0.17641
O O_66_3 0.21778 0.10889 0.17505

_iza_sc_Energy_eV_TO2 = 0.259748

_iza_sc_FrameworkDensity = 22.244913

_iza_sc_avgTD10 = 880.167

loop_
_iza_sc_CoordinationSequence
1 4 8 15 31 57 90 128 167 207 255 316 388 462 534 609 
1 4 10 20 37 65 101 137 169 204 255 325 403 476 541 607 
1 4 11 22 36 57 86 123 169 217 261 310 375 454 538 620 
1 4 10 21 37 56 77 104 146 204 265 318 367 426 507 607 
1 4 8 15 28 46 68 93 124 168 226 293 360 417 468 535 
1 4 8 12 18 31 54 82 108 134 170 224 293 366 433 494

loop_
_iza_sc_VertexSymbols
4.4.4.6.4.6_{3}
4.6.4.8.6.6_{3}
4.8_{2}.6.6.6.12_{11}
4.6_{2}.4.8_{2}.8.12
4.4.4.8.4.8
4.4.4.6.4.8

#MMJT_TO_anneal_parms 61 16.083073689 28.897684893 0.355348717 0.453388365 0.000000006 0.329353907 0.462110108 0.092441671 0.385466452 0.282860709 0.098146898 0.444008996 0.369198822 0.198148505 0.273663045 0.374023561 0.198150618 0.166738468 0.166532203 0.193793511 0.354293850 0.543269606 0.005237896 0.306926177 0.461673074 0.040680319 0.459499741 0.316875096 0.052701343 0.563712071 0.103323182 0.463665760 0.111537999 0.328829249 0.352115866 0.097931709 0.161663033 0.094139164 0.435806723 0.303641799 0.151117921 0.413398915 0.314923453 0.444146763 0.202253827 0.387305513 0.429758487 0.186713460 0.268606310 0.347623008 0.434470569 0.195808159 0.219967237 0.273121907 0.172109763 0.167813424 0.166299362 0.113786912 0.176414426 0.108887696 0.175054504 0.259748347
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 34 1
# 1 35 1
# 1 0 2
# 2 37 2
# 2 0 3
# 3 26 3
# 3 34 3
# 3 0 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5