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191_6_10386081 Dupes Run TOTOPOL

Structure Data

Name

191_6_10386081

Type Code

n/a

Spacegroup

191

P 6/m m m

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.769

UC volume (Å³)

6440.339

avg. TD₁₀

736

Lattice Parameters

31.142

7.668

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 10 20 33 48 67 92 121 152 189 231 272 316 364 417
VS T3	4.6.4.6.6.8_{2}
CS T4	1 4 9 17 30 49 71 94 121 152 186 226 271 318 370 425
VS T4	4.4.4.6_{2}.8.12
CS T5	1 4 9 18 32 49 69 93 121 152 185 222 265 313 365 420
VS T5	4.4.4.6.8.12
CS T6	1 4 9 18 32 49 69 93 121 153 188 226 270 319 368 419
VS T6	4.4.4.6.8.12

Topological Spheres data

D_i	D_f	D_sf
8.22	7.33	2.70

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.007

data_191_6_10386081_bgbmin.cif
# energy = 0.005006
#FD = 16.77 T-atoms/1000 Angstroms^3

_cell_length_a           31.1417
_cell_length_b           31.1417
_cell_length_c           7.6682
_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 0.51327 0.12356 0.19896
O O_11_1 0.49534 0.10639 0.00000
O O_11_2 0.57254 0.14507 0.21310
O O_12_1 0.50077 0.16650 0.25461
O O_14_1 0.48459 0.07619 0.32738
Si Si2 0.46082 0.18305 0.19862
O O_22_1 0.44281 0.16556 0.00000
O O_22_2 0.48578 0.24289 0.21193
O O_25_1 0.41328 0.15708 0.32721
Si Si3 0.20797 0.05569 0.19956
O O_33_1 0.22778 0.06519 0.00000
O O_33_2 0.19130 0.09565 0.25230
O O_33_3 0.16099 0.00000 0.21763
O O_36_1 0.25187 0.06182 0.32746
Si Si4 0.44995 0.05953 0.50000
O O_44_1 0.41412 0.00000 0.50000
O O_45_1 0.41645 0.08548 0.50000
Si Si5 0.39458 0.12256 0.50000
O O_56_1 0.33478 0.09026 0.50000
Si Si6 0.28304 0.09044 0.50000
O O_66_1 0.29415 0.14708 0.50000

_iza_sc_Energy_eV_TO2 = 0.005006

_iza_sc_FrameworkDensity = 16.769258

_iza_sc_avgTD10 = 735.222

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 31.141680042 7.668231016 0.513273184 0.123562217 0.198962391 0.460821922 0.183049868 0.198620744 0.207971056 0.055694042 0.199562459 0.449953832 0.059527888 0.394577176 0.122556530 0.283035548 0.090443105 0.495344818 0.106393440 0.145072931 0.213095899 0.500774465 0.166498893 0.254611873 0.484586331 0.076189233 0.327381659 0.442813152 0.165555219 0.242890905 0.211928559 0.413281660 0.157080139 0.327212866 0.227775137 0.065191955 0.095650958 0.252295571 0.160994623 0.217630724 0.251874671 0.061816755 0.327460568 0.414120103 0.416447433 0.085475888 0.334777861 0.090264353 0.147077188 0.005006306
# Graph Descriptor
# 191
# 6
# 0 0 0 15 15 15 
# 15
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 3
# 1 33 1
# 1 47 1
# 1 0 4
# 2 33 2
# 2 47 2
# 2 49 2
# 2 0 5
# 3 12 3
# 3 0 4
# 4 0 5
# 5 24 5