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194_6_100360637 Dupes Run TOTOPOL

Structure Data

Name

194_6_100360637

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.21

FD (T/1000 Å³)

15.794

UC volume (Å³)

9117.399

avg. TD₁₀

584

Lattice Parameters

26.572

14.911

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 8 13 21 32 48 71 96 118 141 173 211 247 285 330
VS T1	4.4.4.6_{2}.4.9_{2}
CS T2	1 4 9 15 22 33 49 68 90 119 152 182 210 244 287 331
VS T2	4.4.4.9_{4}.8_{2}.9_{2}
CS T3	1 4 8 13 22 35 50 71 99 125 147 175 212 250 291 338
VS T3	4.4.4.4.6_{2}.0
CS T4	1 4 9 17 29 44 62 79 92 112 145 181 216 264 324 371
VS T4	4.4.4.6.12.0
CS T5	1 4 9 17 28 40 53 70 94 126 160 191 223 259 301 349
VS T5	4.4.4.9_{6}.6.18_{8}
CS T6	1 4 9 17 30 46 60 75 99 124 144 177 227 273 311 363
VS T6	4.4.4.6.8_{2}.9_{3}

Topological Spheres data

D_i	D_f	D_sf
9.44	8.89	2.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100360637_bgbmin.cif
# energy = 0.205245
#FD = 15.79 T-atoms/1000 Angstroms^3

_cell_length_a           26.5719
_cell_length_b           26.5719
_cell_length_c           14.9106
_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 0.40999 0.47876 0.01154
O O_11_1 0.43388 0.43388 0.00000
O O_11_2 0.45950 0.54050 0.04708
O O_12_1 0.35577 0.45777 0.07435
O O_13_1 0.48433 0.39105 0.08694
Si Si2 0.34722 0.42166 0.16144
O O_22_1 0.35832 0.46114 0.25000
O O_23_1 0.39410 0.39822 0.16065
O O_24_1 0.28030 0.37089 0.15987
Si Si3 0.46567 0.42197 0.16198
O O_33_1 0.48172 0.40037 0.25000
O O_33_2 0.50715 0.49285 0.15481
Si Si4 0.21706 0.31429 0.15279
O O_44_1 0.20638 0.28005 0.25000
O O_44_2 0.16591 0.33183 0.14007
O O_45_1 0.22113 0.27958 0.06293
Si Si5 0.23125 0.16908 0.00000
O O_55_1 0.25929 0.12965 0.00572
O O_56_1 0.22733 0.18242 0.10735
O O_56_2 0.17147 0.13622 -0.06775
Si Si6 0.16235 0.14205 0.14043
O O_66_1 0.15575 0.15304 0.25000
O O_66_2 0.14500 0.07250 0.12178

_iza_sc_Energy_eV_TO2 = 0.205245

_iza_sc_FrameworkDensity = 15.793992

_iza_sc_avgTD10 = 582.500

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 32 48 71 96 118 141 173 211 247 285 330 
1 4 9 15 22 33 49 68 90 119 152 182 210 244 287 331 
1 4 8 13 22 35 50 71 99 125 147 175 212 250 291 338 
1 4 9 17 28 40 53 70 94 126 160 191 223 259 301 349 
1 4 9 17 30 46 60 75 99 124 144 177 227 273 311 363 
1 4 9 17 29 44 62 79 92 112 145 181 216 264 324 371

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.9_{2}
4.4.4.9_{4}.8_{2}.9_{2}
4.4.4.4.6_{2}.0
4.4.4.9_{6}.6.18_{8}
4.4.4.6.8_{2}.9_{3}
4.4.4.6.12.0

#MMJT_TO_anneal_parms 60 26.571865475 14.910625752 0.409990350 0.478761146 0.011543883 0.347220897 0.421655867 0.161435002 0.465673474 0.421973811 0.161978771 0.217060289 0.314285756 0.152789900 0.231246259 0.169081053 0.000000343 0.162349877 0.142049688 0.140425313 0.433878914 0.540501133 0.047078768 0.355768354 0.457774910 0.074350882 0.484326549 0.391051238 0.086944507 0.358321462 0.461143600 0.394103771 0.398217292 0.160648615 0.280304977 0.370887542 0.159866546 0.481724265 0.400373153 0.492847023 0.154808537 0.206380766 0.280047472 0.331826591 0.140070513 0.221131697 0.279575608 0.062933413 0.129646930 0.005716499 0.227332459 0.182416242 0.107348577 0.171465213 0.136219806 -0.067747170 0.155753062 0.153038918 0.072501285 0.121775920 0.205245242
# 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 2
# 1 0 3
# 2 26 2
# 2 34 2
# 3 26 3
# 3 35 3
# 3 7 4
# 4 37 4
# 4 0 5
# 4 7 5
# 5 26 5
# 5 37 5