Viewer

194_6_110025580 Dupes Run TOTOPOL

Structure Data

Name

194_6_110025580

Type Code

n/a

Spacegroup

194

P 63/m m c

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

20.129

UC volume (Å³)

7153.818

avg. TD₁₀

879

Lattice Parameters

14.057

41.804

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 33 53 74 95 123 161 206 257 316 384 453 518
VS T1	4.4.4.8.6.8_{2}
CS T2	1 4 10 22 39 58 81 111 151 197 242 291 349 416 490 561
VS T2	4.6.4.6.6.8
CS T3	1 4 10 20 34 52 73 98 128 163 205 255 312 373 436 503
VS T3	4.6_{2}.4.8.6.8_{2}
CS T4	1 4 10 20 35 57 85 118 156 198 245 298 356 417 481 555
VS T4	4.6_{2}.4.8.6.8
CS T5	1 4 9 18 34 58 88 122 162 206 249 292 341 405 484 568
VS T5	4.4.4.8.6.8
CS T6	1 4 10 21 38 61 87 114 146 187 239 300 365 431 496 562
VS T6	4.6_{2}.4.8_{2}.6.8_{2}

Topological Spheres data

D_i	D_f	D_sf
7.86	4.15	1.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.017

data_194_6_110025580_bgbmin.cif
# energy = 0.272759
#FD = 20.13 T-atoms/1000 Angstroms^3

_cell_length_a           14.0571
_cell_length_b           14.0571
_cell_length_c           41.8038
_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 0.22122 0.22182 0.03839
O O_11_1 0.23656 0.23656 0.00000
O O_11_2 0.09648 0.19296 0.04736
O O_11_3 0.24092 0.12046 0.04940
O O_12_1 0.31022 0.34029 0.05537
Si Si2 0.33157 0.43540 0.08225
O O_22_1 0.45160 0.54840 0.07692
O O_22_2 0.23178 0.46356 0.08057
O O_23_1 0.32942 0.38149 0.11691
Si Si3 0.29084 0.36292 0.15403
O O_33_1 0.15328 0.30657 0.15620
O O_34_1 0.36291 0.31199 0.17562
O O_35_1 0.33493 0.47949 0.16868
Si Si4 0.44509 0.32937 0.21075
O O_44_1 0.40524 0.31942 0.25000
O O_44_2 0.55702 0.44298 0.20621
O O_44_3 0.48560 0.24280 0.20672
Si Si5 0.33085 0.47209 0.20674
O O_55_1 0.45581 0.54419 0.21953
O O_55_2 0.26572 0.53144 0.21871
O O_56_1 0.26257 0.34108 0.21768
Si Si6 0.19670 0.20168 0.21411
O O_66_1 0.17387 0.17347 0.25000
O O_66_2 0.07649 0.15297 0.19785
O O_66_3 0.25403 0.12701 0.20383

_iza_sc_Energy_eV_TO2 = 0.272759

_iza_sc_FrameworkDensity = 20.129251

_iza_sc_avgTD10 = 878.167

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 58 88 122 162 206 249 292 341 405 484 568 
1 4 10 20 35 57 85 118 156 198 245 298 356 417 481 555 
1 4 10 22 39 58 81 111 151 197 242 291 349 416 490 561 
1 4 10 21 38 61 87 114 146 187 239 300 365 431 496 562 
1 4 10 20 34 52 73 98 128 163 205 255 312 373 436 503 
1 4 9 18 33 53 74 95 123 161 206 257 316 384 453 518

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.6_{2}.4.8.6.8
4.6.4.6.6.8
4.6_{2}.4.8_{2}.6.8_{2}
4.6_{2}.4.8.6.8_{2}
4.4.4.8.6.8_{2}

#MMJT_TO_anneal_parms 62 14.057052924 41.803792173 0.221215195 0.221815245 0.038393611 0.331566290 0.435400283 0.082254715 0.290837928 0.362916813 0.154033928 0.445089644 0.329366821 0.210752763 0.330853416 0.472088768 0.206742739 0.196695022 0.201683937 0.214110086 0.236556930 0.192955744 0.047364746 0.120460564 0.049396667 0.310220472 0.340288915 0.055367786 0.548401991 0.076923109 0.463561863 0.080566789 0.329415648 0.381485363 0.116914866 0.306567215 0.156195862 0.362912491 0.311989511 0.175619583 0.334926870 0.479492155 0.168677878 0.405236045 0.319415765 0.442977531 0.206208156 0.242798292 0.206719030 0.544188635 0.219525520 0.531441756 0.218706559 0.262565335 0.341079693 0.217681361 0.173869779 0.173471553 0.152970857 0.197853798 0.127013349 0.203829300 0.272759381
# Graph Descriptor
# 194
# 6
# 0 0 0 0 0 0 
# 19
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 34 1
# 1 35 1
# 1 0 2
# 2 35 2
# 2 0 3
# 2 0 4
# 3 26 3
# 3 34 3
# 3 37 3
# 4 34 4
# 4 35 4
# 4 0 5
# 5 26 5
# 5 35 5
# 5 37 5