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194_6_100858853 Dupes Run TOTOPOL

Structure Data

Name

194_6_100858853

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

21.355

UC volume (Å³)

6743.075

avg. TD₁₀

914

Lattice Parameters

22.833

14.935

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 20 36 58 81 110 148 190 241 299 361 433 506 576
VS T1	4.4.6.8_{3}.8_{2}.8_{4}
CS T2	1 4 9 17 29 46 68 96 134 183 241 305 370 429 479 527
VS T2	4.4.4.8.6.8_{2}
CS T3	1 4 9 18 35 61 92 127 170 217 260 304 359 427 506 590
VS T3	4.4.4.8_{3}.8.8_{2}
CS T4	1 4 10 22 38 58 91 131 166 201 242 295 361 429 504 593
VS T4	4.4.6_{2}.8.6_{2}.8
CS T5	1 4 9 18 32 49 70 96 130 178 234 289 344 402 467 538
VS T5	4.4.4.8_{2}.6.8
CS T6	1 4 10 21 36 56 84 118 159 211 271 333 392 443 493 551
VS T6	4.6_{2}.4.10_{2}.6.6_{2}

Topological Spheres data

D_i	D_f	D_sf
8.22	6.00	3.40

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100858853_bgbmin.cif
# energy = 0.263264
#FD = 21.36 T-atoms/1000 Angstroms^3

_cell_length_a           22.8329
_cell_length_b           22.8329
_cell_length_c           14.9350
_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 0.47369 0.39336 0.01580
O O_11_1 0.43799 0.43799 0.00000
O O_11_2 0.55480 0.44520 0.02387
O O_12_1 0.44414 0.35811 0.11561
O O_13_1 0.34137 0.45967 0.06983
Si Si2 0.38390 0.28551 0.15103
O O_22_1 0.40154 0.26219 0.25000
O O_24_1 0.31049 0.27657 0.16248
O O_25_1 0.36765 0.24164 0.05986
Si Si3 0.27857 0.42160 0.14264
O O_33_1 0.30244 0.43005 0.25000
O O_33_2 0.22414 0.44827 0.13099
O O_35_1 0.23999 0.34213 0.11362
Si Si4 0.25300 0.19328 0.16547
O O_44_1 0.20833 0.18020 0.25000
O O_44_2 0.28255 0.14127 0.16480
O O_46_1 0.19521 0.16927 0.10045
Si Si5 0.21910 0.30619 0.01453
O O_55_1 0.26486 0.26486 0.00000
O O_55_2 0.13281 0.26561 0.01403
Si Si6 0.11923 0.11996 0.10319
O O_66_1 0.10605 0.10605 0.00000
O O_66_2 0.07670 0.15340 0.14316
O O_66_3 0.10230 0.05115 0.15522

_iza_sc_Energy_eV_TO2 = 0.263264

_iza_sc_FrameworkDensity = 21.355312

_iza_sc_avgTD10 = 912.833

loop_
_iza_sc_CoordinationSequence
1 4 10 22 38 58 91 131 166 201 242 295 361 429 504 593 
1 4 10 20 36 58 81 110 148 190 241 299 361 433 506 576 
1 4 9 18 35 61 92 127 170 217 260 304 359 427 506 590 
1 4 9 18 32 49 70 96 130 178 234 289 344 402 467 538 
1 4 10 21 36 56 84 118 159 211 271 333 392 443 493 551 
1 4 9 17 29 46 68 96 134 183 241 305 370 429 479 527

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6.8_{3}.8_{2}.8_{4}
4.4.4.8_{3}.8.8_{2}
4.4.4.8_{2}.6.8
4.6_{2}.4.10_{2}.6.6_{2}
4.4.4.8.6.8_{2}

#MMJT_TO_anneal_parms 59 22.832896908 14.934954669 0.473689909 0.393359700 0.015800791 0.383898650 0.285507949 0.151025150 0.278574371 0.421600887 0.142635359 0.252997190 0.193278832 0.165474127 0.219097537 0.306188379 0.014530837 0.119226999 0.119960542 0.103194265 0.437994017 0.445195103 0.023866674 0.444139210 0.358108366 0.115613094 0.341370615 0.459671888 0.069834183 0.401541342 0.262188567 0.310485279 0.276570376 0.162481708 0.367648614 0.241636495 0.059855625 0.302442168 0.430054445 0.448271273 0.130987782 0.239988794 0.342126666 0.113622834 0.208327158 0.180196898 0.141272744 0.164798355 0.195212317 0.169274329 0.100450278 0.264857604 0.265612458 0.014030250 0.106054008 0.153400072 0.143157879 0.051148920 0.155218982 0.263264046
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 3
# 1 7 4
# 2 26 2
# 2 35 2
# 2 0 4
# 3 26 3
# 3 37 3
# 3 0 5
# 4 7 4
# 4 35 4
# 5 7 5
# 5 35 5
# 5 37 5