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194_6_100461171 Dupes Run TOTOPOL

Structure Data

Name

194_6_100461171

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.52

FD (T/1000 Å³)

16.901

UC volume (Å³)

8520.101

avg. TD₁₀

642

Lattice Parameters

26.008

14.544

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 38 54 79 102 135 177 211 248 294 341 396
VS T1	4.5.4.8.4.8
CS T2	1 4 10 18 26 38 57 81 106 140 179 214 261 316 364 409
VS T2	4.5_{2}.4.8_{2}.5.12_{4}
CS T3	1 4 10 17 26 40 57 76 104 136 171 217 255 288 342 401
VS T3	4.5.4.6.5_{2}.8
CS T4	1 4 10 15 25 39 53 79 108 137 166 213 255 299 354 412
VS T4	4.5.4.5.5.12_{2}
CS T5	1 4 10 16 24 40 56 73 102 138 171 205 245 287 339 404
VS T5	4.5.4.6.5_{2}.8
CS T6	1 4 9 16 24 37 59 78 95 130 178 219 253 295 351 419
VS T6	4.4.4.6.6.16

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_100461171_bgbmin.cif
# energy = 0.516012
#FD = 16.90 T-atoms/1000 Angstroms^3

_cell_length_a           26.0084
_cell_length_b           26.0084
_cell_length_c           14.5441
_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 0.47930 0.40815 0.00463
O O_11_1 0.44376 0.44376 0.00000
O O_11_2 0.54683 0.45317 0.03950
O O_12_1 0.44354 0.34979 0.07652
O O_13_1 0.38913 0.48009 0.10194
Si Si2 0.38111 0.32019 0.14227
O O_22_1 0.39123 0.30387 0.25000
O O_23_1 0.36678 0.37286 0.15422
O O_24_1 0.26256 0.32513 -0.08858
Si Si3 0.34280 0.41839 0.15010
O O_33_1 0.32342 0.42927 0.25000
O O_35_1 0.28974 0.39298 0.08462
Si Si4 0.23944 0.27792 0.00000
O O_44_1 0.31013 0.31013 0.00000
O O_45_1 0.20259 0.30888 0.01486
O O_46_1 0.22085 0.21211 0.08361
Si Si5 0.22510 0.34656 0.09906
O O_55_1 0.18915 0.37830 0.12976
O O_56_1 0.21665 0.29769 0.16425
Si Si6 0.17560 0.22775 0.14791
O O_66_1 0.16739 0.19808 0.25000
O O_66_2 0.10690 0.21380 0.11021

_iza_sc_Energy_eV_TO2 = 0.516012

_iza_sc_FrameworkDensity = 16.901271

_iza_sc_avgTD10 = 641.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 38 54 79 102 135 177 211 248 294 341 396 
1 4 10 16 24 40 56 73 102 138 171 205 245 287 339 404 
1 4 10 17 26 40 57 76 104 136 171 217 255 288 342 401 
1 4 10 15 25 39 53 79 108 137 166 213 255 299 354 412 
1 4 10 18 26 38 57 81 106 140 179 214 261 316 364 409 
1 4 9 16 24 37 59 78 95 130 178 219 253 295 351 419

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.6.5_{2}.8
4.5.4.6.5_{2}.8
4.5.4.5.5.12_{2}
4.5_{2}.4.8_{2}.5.12_{4}
4.4.4.6.6.16

#MMJT_TO_anneal_parms 58 26.008355495 14.544095190 0.479297811 0.408154942 0.004633004 0.381114188 0.320190320 0.142272496 0.342803705 0.418390939 0.150101754 0.239438258 0.277916389 0.000001945 0.225100434 0.346559201 0.099064445 0.175595126 0.227747159 0.147906863 0.443759292 0.453172556 0.039502272 0.443535855 0.349791423 0.076516916 0.389126730 0.480090780 0.101939471 0.391234604 0.303873671 0.366779896 0.372857299 0.154224672 0.262562735 0.325125499 -0.088577716 0.323423041 0.429271894 0.289737191 0.392977725 0.084615781 0.310125494 0.202591174 0.308878488 0.014855818 0.220846957 0.212108050 0.083611292 0.378298034 0.129761506 0.216646037 0.297690372 0.164253542 0.167390749 0.198075601 0.213801848 0.110212218 0.516011951
# 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 2
# 1 7 3
# 2 26 2
# 2 0 4
# 3 7 3
# 3 0 4
# 3 7 5
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5