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194_6_100709370 Dupes Run TOTOPOL

Structure Data

Name

194_6_100709370

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

16.377

UC volume (Å³)

8792.853

avg. TD₁₀

710

Lattice Parameters

30.896

10.636

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 34 47 67 92 118 144 171 203 244 291 341 400
VS T1	4.5.5_{2}.6.8.8
CS T2	1 4 9 16 27 47 70 88 109 137 167 201 242 285 330 386
VS T2	4.5.4.6.4.12
CS T3	1 4 10 22 41 62 80 98 121 147 175 212 260 310 357 411
VS T3	4.6.4.6.6.8
CS T4	1 4 10 18 30 47 64 83 110 141 170 198 233 283 340 393
VS T4	4.5_{2}.4.8_{3}.5.12
CS T5	1 4 11 22 38 56 75 98 121 147 180 217 253 296 354 419
VS T5	4.6.5.8_{4}.6.8_{3}
CS T6	1 4 9 16 30 47 64 87 112 137 166 200 238 280 330 392
VS T6	4.4.4.5.30_{32}.0

Topological Spheres data

D_i	D_f	D_sf
16.63	15.88	1.99

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100709370_bgbmin.cif
# energy = 0.228213
#FD = 16.38 T-atoms/1000 Angstroms^3

_cell_length_a           30.8960
_cell_length_b           30.8960
_cell_length_c           10.6364
_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 0.48419 0.42497 0.03618
O O_11_1 0.45576 0.45576 0.00000
O O_11_2 0.53542 0.46458 0.11549
O O_12_1 0.44098 0.37290 0.10498
O O_13_1 0.40489 0.50281 0.08267
Si Si2 0.37823 0.34267 0.11961
O O_22_1 0.36728 0.31410 0.25000
O O_24_1 0.35978 0.38562 0.12949
O O_24_2 0.34301 0.29550 0.02125
Si Si3 0.35853 0.51416 0.09949
O O_33_1 0.35508 0.52751 0.25000
O O_35_1 0.30873 0.46809 0.04405
O O_36_1 0.55506 0.36024 -0.00131
Si Si4 0.29952 0.35575 0.12716
O O_44_1 0.27981 0.31624 0.25000
O O_45_1 0.26907 0.38395 0.12863
Si Si5 0.26153 0.42940 0.11424
O O_55_1 0.26603 0.45199 0.25000
O O_55_2 0.20863 0.41727 0.04846
Si Si6 0.57220 0.33539 0.11036
O O_66_1 0.55113 0.33875 0.25000
O O_66_2 0.63287 0.36713 0.11565
O O_66_3 0.55451 0.27726 0.07762

_iza_sc_Energy_eV_TO2 = 0.228213

_iza_sc_FrameworkDensity = 16.376903

_iza_sc_avgTD10 = 708.500

loop_
_iza_sc_CoordinationSequence
1 4 11 22 34 47 67 92 118 144 171 203 244 291 341 400 
1 4 10 18 30 47 64 83 110 141 170 198 233 283 340 393 
1 4 11 22 38 56 75 98 121 147 180 217 253 296 354 419 
1 4 9 16 30 47 64 87 112 137 166 200 238 280 330 392 
1 4 9 16 27 47 70 88 109 137 167 201 242 285 330 386 
1 4 10 22 41 62 80 98 121 147 175 212 260 310 357 411

loop_
_iza_sc_VertexSymbols
4.5.5_{2}.6.8.8
4.5_{2}.4.8_{3}.5.12
4.6.5.8_{4}.6.8_{3}
4.4.4.5.30_{32}.0
4.5.4.6.4.12
4.6.4.6.6.8

#MMJT_TO_anneal_parms 60 30.896016524 10.636411036 0.484187778 0.424974479 0.036176463 0.378225250 0.342670214 0.119607554 0.358533993 0.514164454 0.099487249 0.299521062 0.355748453 0.127157913 0.261526528 0.429402090 0.114236597 0.572203367 0.335386412 0.110355425 0.455761745 0.464580403 0.115488000 0.440980485 0.372903309 0.104981864 0.404886235 0.502811446 0.082671319 0.367277198 0.314102223 0.359784282 0.385622266 0.129493769 0.343014231 0.295502095 0.021245539 0.355078365 0.527509553 0.308734586 0.468090442 0.044054967 0.555063544 0.360242095 -0.001306076 0.279809556 0.316243046 0.269073774 0.383948183 0.128626182 0.266030347 0.451987773 0.417268962 0.048464546 0.551126549 0.338745919 0.367128749 0.115654118 0.277255797 0.077621785 0.228213312
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 3
# 2 26 2
# 2 0 4
# 2 7 5
# 3 26 3
# 3 0 4
# 4 26 4
# 4 35 4
# 5 26 5
# 5 34 5
# 5 37 5