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194_6_103444067 Dupes Run TOTOPOL

Structure Data

Name

194_6_103444067

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

21.186

UC volume (Å³)

6797.021

avg. TD₁₀

937

Lattice Parameters

20.888

17.988

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 57 88 129 168 211 270 333 395 477 573 667
VS T1	4.8.5.6.5.8_{2}
CS T2	1 4 9 15 24 43 70 100 133 174 228 289 356 426 500 591
VS T2	4.5.4.6.4.8_{2}
CS T3	1 4 10 20 36 60 91 127 166 216 281 346 413 495 582 660
VS T3	4.5_{2}.4.12.6.8
CS T4	1 4 9 16 27 45 69 100 141 194 247 295 363 449 530 611
VS T4	4.4.4.5.6.12
CS T5	1 4 11 22 37 58 88 128 176 223 274 346 431 502 573 672
VS T5	4.5.5.8.8_{2}.8_{2}
CS T6	1 4 10 19 34 55 83 116 155 202 253 321 397 463 541 643
VS T6	4.5.4.6.5.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.47	6.05	1.68

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103444067_bgbmin.cif
# energy = 0.244559
#FD = 21.19 T-atoms/1000 Angstroms^3

_cell_length_a           20.8881
_cell_length_b           20.8881
_cell_length_c           17.9883
_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 0.38339 0.47199 0.00000
O O_11_1 0.43520 0.43520 0.00000
O O_11_2 0.43847 0.56153 0.02608
O O_12_1 0.30130 0.40345 0.03731
O O_13_1 0.36093 0.47935 -0.08843
Si Si2 0.23783 0.33085 0.08965
O O_22_1 0.15349 0.30697 0.06273
O O_24_1 0.24836 0.25491 0.10117
O O_25_1 0.24800 0.36671 0.17029
Si Si3 0.42395 0.33258 0.16229
O O_33_1 0.45878 0.35117 0.25000
O O_34_1 0.36435 0.24626 0.15610
O O_36_1 0.37766 0.37155 0.14672
Si Si4 0.27488 0.20908 0.16286
O O_44_1 0.25516 0.21790 0.25000
O O_44_2 0.24031 0.12016 0.14352
Si Si5 0.28942 0.45618 0.16842
O O_55_1 0.30244 0.48725 0.25000
O O_55_2 0.24204 0.48408 0.12152
O O_56_1 0.37037 0.49208 0.14085
Si Si6 0.41707 0.45562 0.16367
O O_66_1 0.42056 0.45877 0.25000
O O_66_2 0.49971 0.50029 0.13093

_iza_sc_Energy_eV_TO2 = 0.244559

_iza_sc_FrameworkDensity = 21.185872

_iza_sc_avgTD10 = 936.333

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 57 88 129 168 211 270 333 395 477 573 667 
1 4 11 22 37 58 88 128 176 223 274 346 431 502 573 672 
1 4 10 19 34 55 83 116 155 202 253 321 397 463 541 643 
1 4 10 20 36 60 91 127 166 216 281 346 413 495 582 660 
1 4 9 16 27 45 69 100 141 194 247 295 363 449 530 611 
1 4 9 15 24 43 70 100 133 174 228 289 356 426 500 591

loop_
_iza_sc_VertexSymbols
4.8.5.6.5.8_{2}
4.5.5.8.8_{2}.8_{2}
4.5.4.6.5.8_{2}
4.5_{2}.4.12.6.8
4.4.4.5.6.12
4.5.4.6.4.8_{2}

#MMJT_TO_anneal_parms 60 20.888059093 17.988267396 0.383389158 0.471989231 0.000000033 0.237827271 0.330849508 0.089650008 0.423950323 0.332583328 0.162292089 0.274881294 0.209082719 0.162856794 0.289415329 0.456177324 0.168424724 0.417074563 0.455623378 0.163665418 0.435201344 0.561534708 0.026079300 0.301302668 0.403451634 0.037309836 0.360932463 0.479347593 -0.088429694 0.306970250 0.062731301 0.248358883 0.254910087 0.101172474 0.247997005 0.366706316 0.170289640 0.458775966 0.351166895 0.364351567 0.246256829 0.156101270 0.377659817 0.371545575 0.146715373 0.255164064 0.217901455 0.120155275 0.143518740 0.302439443 0.487247465 0.484078705 0.121522631 0.370365865 0.492079417 0.140845769 0.420556513 0.458766292 0.500292014 0.130928189 0.244559312
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 3
# 1 0 4
# 2 26 2
# 2 0 3
# 2 0 5
# 3 26 3
# 3 37 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 34 5