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194_6_100422714 Dupes Run TOTOPOL

Structure Data

Name

194_6_100422714

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.26

FD (T/1000 Å³)

20.631

UC volume (Å³)

6979.656

avg. TD₁₀

806

Lattice Parameters

23.613

14.455

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 28 41 58 84 121 161 196 232 281 344 410 470
VS T1	4.6.4.6.4.8_{2}
CS T2	1 4 10 20 34 55 83 112 142 178 221 271 330 397 467 539
VS T2	4.6.4.6_{4}.6.12
CS T3	1 4 9 18 31 46 66 95 133 173 210 250 304 370 438 510
VS T3	4.6.4.6_{2}.4.8
CS T4	1 4 11 21 34 53 75 102 134 171 215 262 313 372 442 512
VS T4	4.6_{2}.6.6_{2}.6_{2}.6_{2}
CS T5	1 4 10 19 30 46 70 99 129 163 206 258 312 362 420 490
VS T5	4.4.6.6.8_{3}.8_{4}
CS T6	1 4 10 21 37 56 78 107 144 183 223 271 329 394 466 544
VS T6	4.6.4.6_{4}.8_{2}.12

Topological Spheres data

D_i	D_f	D_sf
7.85	6.95	1.62

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_100422714_bgbmin.cif
# energy = 0.263578
#FD = 20.63 T-atoms/1000 Angstroms^3

_cell_length_a           23.6127
_cell_length_b           23.6127
_cell_length_c           14.4548
_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 0.44786 0.42108 0.09661
O O_11_1 0.44791 0.44791 0.00000
O O_11_2 0.52574 0.47426 0.13304
O O_12_1 0.38695 0.42152 0.15080
O O_13_1 0.34573 0.42244 -0.06312
Si Si2 0.33164 0.44548 0.14730
O O_22_1 0.30162 0.43822 0.25000
O O_23_1 0.26973 0.41295 0.07131
O O_24_1 0.37020 0.51825 0.11572
Si Si3 0.28091 0.37084 0.00000
O O_35_1 0.27876 0.32127 0.07568
O O_36_1 0.32406 0.22215 0.07053
Si Si4 0.33355 0.55628 0.13970
O O_44_1 0.33318 0.56078 0.25000
O O_44_2 0.37229 0.62771 0.09473
O O_44_3 0.25980 0.51961 0.10102
Si Si5 0.20915 0.27879 0.14063
O O_55_1 0.22458 0.29939 0.25000
O O_55_2 0.14057 0.28114 0.10916
O O_56_1 0.20259 0.20733 0.12837
Si Si6 0.26572 0.19521 0.14919
O O_66_1 0.29664 0.22568 0.25000
O O_66_2 0.23451 0.11725 0.15493

_iza_sc_Energy_eV_TO2 = 0.263578

_iza_sc_FrameworkDensity = 20.631404

_iza_sc_avgTD10 = 804.667

loop_
_iza_sc_CoordinationSequence
1 4 9 18 31 46 66 95 133 173 210 250 304 370 438 510 
1 4 10 19 30 46 70 99 129 163 206 258 312 362 420 490 
1 4 11 21 34 53 75 102 134 171 215 262 313 372 442 512 
1 4 9 17 28 41 58 84 121 161 196 232 281 344 410 470 
1 4 10 20 34 55 83 112 142 178 221 271 330 397 467 539 
1 4 10 21 37 56 78 107 144 183 223 271 329 394 466 544

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.4.8
4.4.6.6.8_{3}.8_{4}
4.6_{2}.6.6_{2}.6_{2}.6_{2}
4.6.4.6.4.8_{2}
4.6.4.6_{4}.6.12
4.6.4.6_{4}.8_{2}.12

#MMJT_TO_anneal_parms 60 23.612722408 14.454762079 0.447859953 0.421075005 0.096605565 0.331640713 0.445477180 0.147302309 0.280909709 0.370835965 0.000000360 0.333545060 0.556284059 0.139695981 0.209148680 0.278794311 0.140633153 0.265719265 0.195211553 0.149191698 0.447905625 0.474262202 0.133036099 0.386949829 0.421518203 0.150796096 0.345734445 0.422435084 -0.063120984 0.301622940 0.438224412 0.269734589 0.412953692 0.071306438 0.370202349 0.518249584 0.115717164 0.278761785 0.321267752 0.075682032 0.324060612 0.222149365 0.070525415 0.333178198 0.560775979 0.627714804 0.094732416 0.519608700 0.101021121 0.224582843 0.299385755 0.281144236 0.109163593 0.202587424 0.207332697 0.128368886 0.296639256 0.225679386 0.117253668 0.154931989 0.263577965
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 26 1
# 1 0 2
# 1 0 3
# 2 0 4
# 2 7 5
# 3 26 3
# 3 34 3
# 3 35 3
# 4 26 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 37 5