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194_6_100463961 Dupes Run TOTOPOL

Structure Data

Name

194_6_100463961

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.28

FD (T/1000 Å³)

17.846

UC volume (Å³)

8069.215

avg. TD₁₀

748

Lattice Parameters

24.600

15.397

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 31 46 64 91 124 156 189 221 262 327 411 491
VS T1	4.5.4.8.4.8
CS T2	1 4 10 18 29 48 68 91 127 168 211 270 332 379 432 493
VS T2	4.5.4.8.5.6_{2}
CS T3	1 4 9 16 26 42 65 90 120 164 214 270 329 383 435 484
VS T3	4.4.4.12_{6}.5.6_{2}
CS T4	1 4 10 18 28 45 66 92 124 158 195 235 283 343 414 488
VS T4	4.5.4.8.5.8
CS T5	1 4 9 16 26 43 64 87 121 161 202 252 308 353 407 483
VS T5	4.5.4.5.4.8
CS T6	1 4 10 19 30 47 68 91 121 159 201 244 295 351 414 489
VS T6	4.5.4.8.5.8

Topological Spheres data

D_i	D_f	D_sf
9.02	7.33	2.80

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100463961_bgbmin.cif
# energy = 0.284259
#FD = 17.85 T-atoms/1000 Angstroms^3

_cell_length_a           24.5996
_cell_length_b           24.5996
_cell_length_c           15.3973
_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 0.47659 0.40059 0.00025
O O_11_1 0.43844 0.43844 0.00000
O O_11_2 0.54970 0.45030 -0.02447
O O_12_1 0.47407 0.37285 0.10086
O O_13_1 0.44430 0.34444 -0.07400
Si Si2 0.40624 0.32631 0.14687
O O_22_1 0.41069 0.30442 0.25000
O O_23_1 0.37025 0.36492 0.15153
O O_24_1 0.27256 0.37269 -0.07127
Si Si3 0.32925 0.39829 0.15968
O O_33_1 0.34893 0.43852 0.25000
O O_35_1 0.25481 0.34148 0.17028
Si Si4 0.22128 0.32518 0.00000
O O_44_1 0.17559 0.35118 0.03360
O O_45_1 0.23704 0.28613 0.05744
O O_46_1 0.26930 0.18617 0.06761
Si Si5 0.20158 0.27178 0.14108
O O_55_1 0.13059 0.26119 0.13685
O O_56_1 0.19742 0.20504 0.16633
Si Si6 0.19636 0.15748 0.08828
O O_66_1 0.16016 0.16016 0.00000
O O_66_2 0.16912 0.08456 0.12060

_iza_sc_Energy_eV_TO2 = 0.284259

_iza_sc_FrameworkDensity = 17.845641

_iza_sc_avgTD10 = 747.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 46 64 91 124 156 189 221 262 327 411 491 
1 4 10 18 28 45 66 92 124 158 195 235 283 343 414 488 
1 4 10 19 30 47 68 91 121 159 201 244 295 351 414 489 
1 4 9 16 26 43 64 87 121 161 202 252 308 353 407 483 
1 4 10 18 29 48 68 91 127 168 211 270 332 379 432 493 
1 4 9 16 26 42 65 90 120 164 214 270 329 383 435 484

loop_
_iza_sc_VertexSymbols
4.5.4.8.4.8
4.5.4.8.5.8
4.5.4.8.5.8
4.5.4.5.4.8
4.5.4.8.5.6_{2}
4.4.4.12_{6}.5.6_{2}

#MMJT_TO_anneal_parms 58 24.599552083 15.397326259 0.476593412 0.400593901 0.000249820 0.406238310 0.326305263 0.146874245 0.329249512 0.398287542 0.159682763 0.221279147 0.325179605 0.000000262 0.201583870 0.271781831 0.141081814 0.196363133 0.157483382 0.088284626 0.438439822 0.450298243 -0.024466983 0.474066337 0.372850634 0.100862629 0.444297486 0.344440762 -0.073997963 0.410687772 0.304422092 0.370247834 0.364924950 0.151526723 0.272558365 0.372687393 -0.071267131 0.348925913 0.438519914 0.254810499 0.341476504 0.170276982 0.351178294 0.033603724 0.237041159 0.286129767 0.057440617 0.269300472 0.186173667 0.067614921 0.261186866 0.136848238 0.197418007 0.205039996 0.166331238 0.160155274 0.084558099 0.120599817 0.284258648
# 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 35 3
# 3 0 4
# 3 7 5
# 4 35 4
# 4 0 5
# 5 7 5
# 5 37 5