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194_6_100591905 Dupes Run TOTOPOL

Structure Data

Name

194_6_100591905

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

15.210

UC volume (Å³)

9467.448

avg. TD₁₀

686

Lattice Parameters

26.740

15.289

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 19 30 47 63 81 104 131 167 214 261 310 367 425
VS T1	4.8_{2}.5.6.5_{3}.8_{3}
CS T2	1 4 9 18 32 49 69 91 114 142 180 220 257 305 365 425
VS T2	4.4.4.8.5.12_{3}
CS T3	1 4 11 20 31 42 60 88 110 136 171 209 261 320 370 419
VS T3	4.5_{3}.5.6.5.8
CS T4	1 4 9 15 31 48 65 89 117 141 168 204 255 312 354 405
VS T4	4.4.4.5.5.12_{2}
CS T5	1 4 10 20 34 49 62 79 105 139 177 218 267 324 385 442
VS T5	4.6.4.6.8.16
CS T6	1 4 11 19 31 49 68 91 116 141 169 211 262 309 360 413
VS T6	4.8.5_{2}.6.5_{2}.8

Topological Spheres data

D_i	D_f	D_sf
14.56	14.07	2.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100591905_bgbmin.cif
# energy = 0.274550
#FD = 15.21 T-atoms/1000 Angstroms^3

_cell_length_a           26.7401
_cell_length_b           26.7401
_cell_length_c           15.2889
_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 0.41780 0.48308 0.02797
O O_11_1 0.45435 0.45435 0.00000
O O_11_2 0.45821 0.54179 0.08022
O O_12_1 0.36508 0.44083 0.09464
O O_13_1 0.40406 0.49886 -0.06749
Si Si2 0.31096 0.38774 0.14740
O O_22_1 0.31863 0.40326 0.25000
O O_24_1 0.30406 0.32033 0.13249
O O_25_1 0.25551 0.39084 0.11117
Si Si3 0.47848 0.37233 0.15950
O O_33_1 0.49866 0.40912 0.25000
O O_34_1 0.41133 0.34982 0.15433
O O_36_1 0.50414 0.32756 0.15850
Si Si4 0.36098 0.32561 0.08355
O O_44_1 0.36315 0.36315 0.00000
O O_45_1 0.36660 0.27177 0.04734
Si Si5 0.26244 0.41387 0.00993
O O_55_1 0.20153 0.40306 -0.02327
O O_56_1 0.48593 0.30818 -0.00290
Si Si6 0.54070 0.33042 0.06819
O O_66_1 0.60197 0.39803 0.05362
O O_66_2 0.55815 0.27908 0.07401

_iza_sc_Energy_eV_TO2 = 0.274550

_iza_sc_FrameworkDensity = 15.209968

_iza_sc_avgTD10 = 684.833

loop_
_iza_sc_CoordinationSequence
1 4 11 20 31 42 60 88 110 136 171 209 261 320 370 419 
1 4 11 19 31 49 68 91 116 141 169 211 262 309 360 413 
1 4 11 19 30 47 63 81 104 131 167 214 261 310 367 425 
1 4 9 15 31 48 65 89 117 141 168 204 255 312 354 405 
1 4 9 18 32 49 69 91 114 142 180 220 257 305 365 425 
1 4 10 20 34 49 62 79 105 139 177 218 267 324 385 442

loop_
_iza_sc_VertexSymbols
4.5_{3}.5.6.5.8
4.8.5_{2}.6.5_{2}.8
4.8_{2}.5.6.5_{3}.8_{3}
4.4.4.5.5.12_{2}
4.4.4.8.5.12_{3}
4.6.4.6.8.16

#MMJT_TO_anneal_parms 58 26.740099770 15.288944426 0.417796015 0.483076401 0.027971235 0.310955208 0.387739390 0.147398987 0.478480562 0.372331780 0.159495585 0.360982175 0.325611967 0.083547157 0.262441688 0.413871702 0.009929382 0.540698304 0.330420542 0.068190836 0.454354358 0.541788330 0.080216081 0.365076487 0.440825839 0.094644633 0.404062593 0.498863866 -0.067487982 0.318627935 0.403260652 0.304064851 0.320332003 0.132494101 0.255512387 0.390842630 0.111171541 0.498657967 0.409118938 0.411329182 0.349815078 0.154333645 0.504137426 0.327561342 0.158497549 0.363154684 0.366596097 0.271766396 0.047340430 0.403058386 -0.023270959 0.485926540 0.308180966 -0.002900364 0.398028638 0.053615034 0.279076797 0.074008427 0.274550189
# 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 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 7 3
# 3 7 4
# 4 35 4
# 4 7 5
# 5 34 5
# 5 37 5