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194_6_92303079 Dupes Run TOTOPOL

Structure Data

Name

194_6_92303079

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.55

FD (T/1000 Å³)

20.911

UC volume (Å³)

6886.253

avg. TD₁₀

809

Lattice Parameters

18.639

22.889

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 30 52 81 112 145 182 228 282 341 407 483 568
VS T1	4.8_{2}.4_{2}.8.6_{2}.8_{2}
CS T2	1 4 8 15 29 46 62 84 118 161 208 255 306 377 468 555
VS T2	4.4.4.8.4.10_{5}
CS T3	1 4 9 17 30 51 79 111 150 196 242 289 342 403 477 561
VS T3	4.8_{2}.4.8_{2}.4_{2}.10
CS T4	1 4 7 12 25 45 71 104 139 173 214 268 329 396 469 540
VS T4	4.4.4.4_{2}.4.6_{2}
CS T5	1 4 9 18 33 53 77 104 134 172 220 273 335 414 499 574
VS T5	4.8.4.8_{4}.4.10_{5}
CS T6	1 4 9 16 26 41 62 90 123 160 208 272 343 404 455 516
VS T6	4.4.4.8.6.10_{4}

Topological Spheres data

D_i	D_f	D_sf
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_92303079_bgbmin.cif
# energy = 0.545653
#FD = 20.91 T-atoms/1000 Angstroms^3

_cell_length_a           18.6387
_cell_length_b           18.6387
_cell_length_c           22.8887
_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 0.38983 0.47519 0.03457
O O_11_1 0.43179 0.43179 0.00000
O O_11_2 0.42823 0.57177 0.02112
O O_12_1 0.29606 0.43094 0.04344
O O_13_1 0.41003 0.45855 0.08970
Si Si2 0.26321 0.36178 0.00000
O O_22_1 0.29611 0.29611 0.00000
O O_22_2 0.16136 0.32271 -0.00623
O O_23_1 0.40495 0.31102 0.06644
Si Si3 0.43252 0.39703 0.11197
O O_33_1 0.53555 0.46445 0.12607
O O_34_1 0.36037 0.38827 0.16019
Si Si4 0.27507 0.39336 0.18594
O O_44_1 0.29720 0.43604 0.25000
O O_44_2 0.21002 0.42004 0.15128
O O_45_1 0.22021 0.30077 0.19314
Si Si5 0.18402 0.20572 0.18894
O O_55_1 0.21367 0.18057 0.25000
O O_55_2 0.08267 0.16533 0.19099
O O_56_1 0.21879 0.18784 0.12339
Si Si6 0.14798 0.14708 0.06973
O O_66_1 0.16600 0.16600 0.00000
O O_66_2 0.09398 0.18795 0.08164
O O_66_3 0.09667 0.04834 0.07957

_iza_sc_Energy_eV_TO2 = 0.545653

_iza_sc_FrameworkDensity = 20.911215

_iza_sc_avgTD10 = 807.833

loop_
_iza_sc_CoordinationSequence
1 4 7 12 25 45 71 104 139 173 214 268 329 396 469 540 
1 4 9 17 30 51 79 111 150 196 242 289 342 403 477 561 
1 4 9 17 30 52 81 112 145 182 228 282 341 407 483 568 
1 4 9 18 33 53 77 104 134 172 220 273 335 414 499 574 
1 4 8 15 29 46 62 84 118 161 208 255 306 377 468 555 
1 4 9 16 26 41 62 90 123 160 208 272 343 404 455 516

loop_
_iza_sc_VertexSymbols
4.4.4.4_{2}.4.6_{2}
4.8_{2}.4.8_{2}.4_{2}.10
4.8_{2}.4_{2}.8.6_{2}.8_{2}
4.8.4.8_{4}.4.10_{5}
4.4.4.8.4.10_{5}
4.4.4.8.6.10_{4}

#MMJT_TO_anneal_parms 59 18.638720215 22.888663003 0.389834764 0.475190522 0.034574404 0.263212056 0.361779284 0.000000666 0.432524366 0.397026461 0.111970921 0.275073184 0.393361102 0.185935762 0.184024007 0.205722151 0.188944191 0.147981388 0.147075271 0.069725576 0.431789945 0.571771476 0.021115014 0.296062745 0.430936714 0.043442460 0.410030624 0.458554807 0.089699457 0.296114423 0.322711386 -0.006233105 0.404951461 0.311020448 0.066440267 0.464452273 0.126068214 0.360365374 0.388273136 0.160188567 0.297197181 0.436035095 0.420035329 0.151278908 0.220212350 0.300774912 0.193140518 0.213668193 0.180574472 0.165330925 0.190993364 0.218791861 0.187844146 0.123388110 0.165999927 0.187953823 0.081635952 0.048335877 0.079574287 0.545653118
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 0 2
# 1 7 1
# 1 35 1
# 1 7 2
# 2 34 2
# 2 0 3
# 3 26 3
# 3 35 3
# 3 0 4
# 4 26 4
# 4 35 4
# 4 0 5
# 5 7 5
# 5 35 5
# 5 37 5