Viewer

194_6_103131097 Dupes Run TOTOPOL

Structure Data

Name

194_6_103131097

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.22

FD (T/1000 Å³)

17.959

UC volume (Å³)

8018.169

avg. TD₁₀

705

Lattice Parameters

14.612

43.363

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 16 26 41 61 85 111 138 170 213 273 343 405 454
VS T1	4.4.4.6.6_{2}.8
CS T2	1 4 10 21 36 52 68 89 124 170 213 248 284 332 389 446
VS T2	4.4.6.8_{2}.8.12_{2}
CS T3	1 4 9 17 28 42 60 78 100 138 186 231 271 312 366 436
VS T3	4.4.4.8_{2}.8.10_{3}
CS T4	1 4 9 17 29 48 75 104 131 157 191 238 289 337 382 435
VS T4	4.4.4.8_{2}.6.12
CS T5	1 4 8 12 19 35 63 99 133 159 183 219 274 336 389 433
VS T5	4.4.4.4.6.12
CS T6	1 4 8 14 25 40 58 82 108 130 159 208 273 339 392 438
VS T6	4.4.4.6_{2}.4.8

Topological Spheres data

D_i	D_f	D_sf
8.21	5.05	2.19

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_103131097_bgbmin.cif
# energy = 0.224359
#FD = 17.96 T-atoms/1000 Angstroms^3

_cell_length_a           14.6121
_cell_length_b           14.6121
_cell_length_c           43.3630
_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 0.45102 0.35519 0.02023
O O_11_1 0.41556 0.41556 0.00000
O O_11_2 0.55557 0.44443 0.04033
O O_12_1 0.33350 0.26282 0.03636
O O_13_1 0.32711 0.48356 0.01157
Si Si2 0.23045 0.26265 0.05509
O O_22_1 0.11741 0.23483 0.03710
O O_23_1 0.28008 0.37826 0.06551
O O_24_1 0.20316 0.19438 0.08639
Si Si3 0.33334 0.48758 0.04895
O O_33_1 0.45269 0.54731 0.06022
O O_33_2 0.27341 0.54683 0.06142
Si Si4 0.21112 0.20813 0.12368
O O_44_1 0.11660 0.23320 0.13476
O O_44_2 0.19081 0.09540 0.13795
O O_45_1 0.33557 0.30431 0.13267
Si Si5 0.44789 0.33644 0.15215
O O_55_1 0.55482 0.44518 0.13928
O O_55_2 0.46710 0.23355 0.15226
O O_56_1 0.42762 0.36317 0.18742
Si Si6 0.47051 0.33802 0.21861
O O_66_1 0.43132 0.37022 0.25000
O O_66_2 0.59852 0.40148 0.21764
O O_66_3 0.42626 0.21313 0.21901

_iza_sc_Energy_eV_TO2 = 0.224359

_iza_sc_FrameworkDensity = 17.959275

_iza_sc_avgTD10 = 704.000

loop_
_iza_sc_CoordinationSequence
1 4 8 14 25 40 58 82 108 130 159 208 273 339 392 438 
1 4 9 17 28 42 60 78 100 138 186 231 271 312 366 436 
1 4 9 16 26 41 61 85 111 138 170 213 273 343 405 454 
1 4 10 21 36 52 68 89 124 170 213 248 284 332 389 446 
1 4 9 17 29 48 75 104 131 157 191 238 289 337 382 435 
1 4 8 12 19 35 63 99 133 159 183 219 274 336 389 433

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.4.8
4.4.4.8_{2}.8.10_{3}
4.4.4.6.6_{2}.8
4.4.6.8_{2}.8.12_{2}
4.4.4.8_{2}.6.12
4.4.4.4.6.12

#MMJT_TO_anneal_parms 61 14.612070091 43.363024645 0.451020202 0.355193966 0.020231368 0.230451989 0.262650315 0.055092381 0.333340197 0.487583671 0.048949739 0.211124564 0.208131153 0.123682273 0.447893525 0.336441644 0.152152708 0.470513034 0.338016433 0.218614068 0.415561666 0.444425094 0.040327645 0.333496071 0.262824000 0.036364370 0.327112912 0.483556824 0.011565958 0.234825686 0.037101936 0.280082996 0.378260706 0.065506702 0.203163746 0.194375865 0.086394172 0.547305374 0.060223623 0.546827921 0.061415672 0.233198211 0.134758024 0.095402863 0.137953241 0.335571117 0.304307696 0.132672561 0.445175860 0.139277616 0.233547500 0.152262409 0.427623622 0.363169039 0.187422502 0.431322436 0.370221429 0.401481856 0.217644699 0.213130417 0.219010183 0.224359325
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 18
# 0 7 0
# 0 34 0
# 0 0 1
# 0 7 2
# 1 35 1
# 1 0 2
# 1 0 3
# 2 34 2
# 2 35 2
# 3 35 3
# 3 37 3
# 3 0 4
# 4 34 4
# 4 37 4
# 4 0 5
# 5 26 5
# 5 34 5
# 5 37 5