Viewer

194_6_110517073 Dupes Run TOTOPOL

Structure Data

Name

194_6_110517073

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

24.776

UC volume (Å³)

5812.034

avg. TD₁₀

896

Lattice Parameters

16.744

23.938

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 17 29 45 70 107 151 196 239 284 331 385 461 556
VS T1	4.4.4.8_{4}.6.9_{4}
CS T2	1 4 10 20 38 62 87 125 170 205 240 302 384 450 510 590
VS T2	4.6_{2}.4.6_{3}.6.6_{4}
CS T3	1 4 10 22 42 66 88 115 157 204 252 317 387 437 492 581
VS T3	4.4.6_{2}.8.6_{3}.8
CS T4	1 4 10 19 34 61 93 120 152 196 247 295 352 439 522 580
VS T4	4.6.4.8_{3}.6.8_{2}
CS T5	1 4 10 20 34 56 88 121 155 201 253 299 354 435 516 574
VS T5	4.4.6.8_{2}.8.8_{2}
CS T6	1 4 8 12 19 31 48 76 119 169 213 252 296 347 403 479
VS T6	4.4.4.4.6.9_{4}

Topological Spheres data

D_i	D_f	D_sf
4.93	3.75	1.36

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110517073_bgbmin.cif
# energy = 0.253947
#FD = 24.78 T-atoms/1000 Angstroms^3

_cell_length_a           16.7439
_cell_length_b           16.7439
_cell_length_c           23.9378
_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 0.16535 0.16517 0.05535
O O_11_1 0.21667 0.21667 0.00000
O O_11_2 0.10454 0.20909 0.06751
O O_11_3 0.10869 0.05434 0.04790
O O_12_1 0.22643 0.19089 0.10688
Si Si2 0.17917 0.17553 0.16588
O O_22_1 0.06658 0.13316 0.16390
O O_22_2 0.20361 0.10180 0.19671
O O_23_1 0.22774 0.28262 0.18662
Si Si3 0.27954 0.39443 0.16875
O O_33_1 0.21899 0.43797 0.19605
O O_34_1 0.38520 0.43293 0.18965
O O_35_1 0.29046 0.42548 0.10200
Si Si4 0.44375 0.37522 0.19096
O O_44_1 0.41765 0.31498 0.25000
O O_44_2 0.54994 0.45006 0.19616
O O_46_1 0.44320 0.32074 0.13007
Si Si5 0.36548 0.44854 0.05253
O O_55_1 0.47007 0.52993 0.07109
O O_56_1 0.35358 0.34548 0.05295
O O_56_2 0.33845 0.47848 -0.00868
Si Si6 0.40955 0.29318 0.06270
O O_66_1 0.35914 0.17957 0.05442

_iza_sc_Energy_eV_TO2 = 0.253947

_iza_sc_FrameworkDensity = 24.776066

_iza_sc_avgTD10 = 895.167

loop_
_iza_sc_CoordinationSequence
1 4 8 12 19 31 48 76 119 169 213 252 296 347 403 479 
1 4 9 17 29 45 70 107 151 196 239 284 331 385 461 556 
1 4 10 20 34 56 88 121 155 201 253 299 354 435 516 574 
1 4 10 22 42 66 88 115 157 204 252 317 387 437 492 581 
1 4 10 20 38 62 87 125 170 205 240 302 384 450 510 590 
1 4 10 19 34 61 93 120 152 196 247 295 352 439 522 580

loop_
_iza_sc_VertexSymbols
4.4.4.4.6.9_{4}
4.4.4.8_{4}.6.9_{4}
4.4.6.8_{2}.8.8_{2}
4.4.6_{2}.8.6_{3}.8
4.6_{2}.4.6_{3}.6.6_{4}
4.6.4.8_{3}.6.8_{2}

#MMJT_TO_anneal_parms 60 16.743938126 23.937803459 0.165354634 0.165171460 0.055350209 0.179168361 0.175532145 0.165881193 0.279538038 0.394425138 0.168754943 0.443746358 0.375221899 0.190962014 0.365475022 0.448538431 0.052534020 0.409551554 0.293177692 0.062698927 0.216669966 0.209085520 0.067513599 0.054344136 0.047898929 0.226434176 0.190891531 0.106878826 0.133160710 0.163895704 0.101803817 0.196705713 0.227743069 0.282616268 0.186618501 0.437973313 0.196047512 0.385203414 0.432927046 0.189651659 0.290464508 0.425480753 0.101999301 0.417650340 0.314975851 0.450062070 0.196161985 0.443203298 0.320737557 0.130069371 0.529933533 0.071085383 0.353575240 0.345478100 0.052949912 0.338446019 0.478484943 -0.008681548 0.179568856 0.054417353 0.253946920
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 17
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 35 1
# 1 37 1
# 1 0 2
# 2 35 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 3 0 5
# 4 34 4
# 4 0 5
# 4 7 5
# 5 37 5