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191_6_539581 Dupes Run TOTOPOL

Structure Data

Name

191_6_539581

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

16.744

UC volume (Å³)

6449.968

avg. TD₁₀

735

Lattice Parameters

31.190

7.656

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 47 70 93 118 151 188 224 267 319 370 416
VS T1	4.8_{2}.4.8_{2}.6.6_{2}
CS T2	1 4 10 21 34 47 66 91 119 154 194 234 273 311 358 418
VS T2	4.8_{3}.4.8_{3}.6.8_{2}
CS T3	1 4 9 17 30 49 71 94 121 152 186 226 271 318 370 425
VS T3	4.4.4.6_{2}.8.12
CS T4	1 4 10 20 33 48 67 92 121 152 189 231 272 316 364 417
VS T4	4.6.4.6.6.8_{2}
CS T5	1 4 9 18 32 49 69 93 121 153 188 226 270 319 368 419
VS T5	4.4.4.6.8.12
CS T6	1 4 9 18 32 49 69 93 121 152 185 222 265 313 365 420
VS T6	4.4.4.6.8.12

Topological Spheres data

D_i	D_f	D_sf
8.27	7.39	2.73

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.006

data_191_6_539581_bgbmin.cif
# energy = 0.004923
#FD = 16.74 T-atoms/1000 Angstroms^3

_cell_length_a           31.1902
_cell_length_b           31.1902
_cell_length_c           7.6558
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51416 0.12482 0.30022
O O_11_1 0.49675 0.10792 0.50000
O O_11_2 0.57336 0.14673 0.28448
O O_12_1 0.50105 0.16717 0.24422
O O_14_1 0.48550 0.07727 0.17285
Si Si2 0.46042 0.18260 0.30061
O O_22_1 0.44295 0.16525 0.50000
O O_22_2 0.48435 0.24218 0.28608
O O_25_1 0.41286 0.15570 0.17290
Si Si3 0.20754 0.05565 0.29962
O O_33_1 0.22686 0.06491 0.50000
O O_33_2 0.19069 0.09535 0.24654
O O_33_3 0.16086 0.00000 0.27995
O O_36_1 0.25177 0.06224 0.17272
Si Si4 0.45087 0.05967 0.00000
O O_44_1 0.41679 0.00000 0.00000
O O_45_1 0.41565 0.08377 0.00000
Si Si5 0.39409 0.12117 0.00000
O O_56_1 0.33433 0.08944 0.00000
Si Si6 0.28311 0.09063 0.00000
O O_66_1 0.29503 0.14751 0.00000

_iza_sc_Energy_eV_TO2 = 0.004923

_iza_sc_FrameworkDensity = 16.744215

_iza_sc_TD10 = 734.222

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 69 93 121 153 188 226 270 319 368 419 
1 4 9 17 30 49 71 94 121 152 186 226 271 318 370 425 
1 4 9 18 32 49 69 93 121 152 185 222 265 313 365 420 
1 4 10 21 34 47 66 91 119 154 194 234 273 311 358 418 
1 4 10 20 33 48 67 92 121 152 189 231 272 316 364 417 
1 4 10 19 30 47 70 93 118 151 188 224 267 319 370 416

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.12
4.4.4.6_{2}.8.12
4.4.4.6.8.12
4.8_{3}.4.8_{3}.6.8_{2}
4.6.4.6.6.8_{2}
4.8_{2}.4.8_{2}.6.6_{2}

#MMJT_TO_anneal_parms 49 31.190173824 7.655838293 0.514158141 0.124818174 0.300218989 0.460418732 0.182601571 0.300614041 0.207538676 0.055646557 0.299617612 0.450868632 0.059672529 0.394086331 0.121169758 0.283109741 0.090627837 0.496752876 0.107921983 0.146726562 0.284484202 0.501049897 0.167171674 0.244219161 0.485496330 0.077274302 0.172849825 0.442945397 0.165245470 0.242175812 0.286078243 0.412858333 0.155695518 0.172902978 0.226855432 0.064913063 0.095345219 0.246535117 0.160864991 0.279947061 0.251774529 0.062243577 0.172724899 0.416793205 0.415649722 0.083769072 0.334332486 0.089438451 0.147514535 0.004923374
# Graph Descriptor
# 191
# 6
# 0 0 0 14 14 14 
# 15
# 0 34 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 34 1
# 1 47 1
# 1 0 4
# 2 34 2
# 2 47 2
# 2 49 2
# 2 0 5
# 3 11 3
# 3 0 4
# 4 0 5
# 5 23 5