Viewer

131_5_10701009 Dupes Run TOTOPOL

Structure Data

Name

131_5_10701009

Type Code

ASV

Spacegroup

131

P 42/m m c

Energy (eV/TO₂)

0.59

FD (T/1000 Å³)

21.409

UC volume (Å³)

3736.733

avg. TD₁₀

788

Lattice Parameters

11.851

26.608

90.000

Topological Data

CS and VS

CS T1	1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458
VS T1	6.6.6_{2}.6_{2}.12_{8}.12_{8}
CS T2	1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451
VS T2	4.6.4.6.4.6

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 1.014

data_131_5_10701009_bgbmin.cif
# energy = 0.585885
#FD = 21.41 T-atoms/1000 Angstroms^3

_cell_length_a           11.8507
_cell_length_b           11.8507
_cell_length_c           26.6075
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m m c'
_symmetry_Int_Tables_number 131

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36289 0.13508 0.05676
O O_11_1 0.34467 0.18734 0.00000
O O_11_2 0.35723 0.00000 0.04746
O O_11_3 0.50000 0.16213 0.07286
O O_12_1 0.24243 0.17433 0.09788
Si Si2 0.24211 0.28682 0.13655
O O_23_1 0.21783 0.37987 0.09684
O O_24_1 0.36916 0.25759 0.14064
O O_25_1 0.17242 0.31136 0.19375
Si Si3 0.12021 0.37074 0.05462
O O_33_1 0.15800 0.31761 0.00000
O O_33_2 0.10395 0.50000 0.04649
O O_33_3 0.00000 0.31851 0.07453
Si Si4 0.37214 0.12299 0.16080
O O_44_1 0.32519 0.00000 0.13792
O O_44_2 0.50000 0.10299 0.17120
O O_45_1 0.30153 0.14155 0.20700
Si Si5 0.37682 0.13436 0.25000
O O_55_1 0.39469 0.00000 0.25697
O O_55_2 0.50000 0.20201 0.25052

_iza_sc_Energy_eV_TO2 = 0.585885

_iza_sc_FrameworkDensity = 21.409035

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 12 18 26 52 84 100 118 162 210 248 284 332 398 458 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.6.4.6.4.6
6.6.6_{2}.6_{2}.12_{8}.12_{8}
4.6.4.6.4.6
4.6.4.6.4.6
4.6.4.6.4.6

#MMJT_TO_anneal_parms 52 11.850713096 26.607490592 0.362890439 0.135082924 0.056761194 0.242113837 0.286821897 0.136548378 0.120210922 0.370741164 0.054618680 0.372143096 0.122992862 0.160802860 0.376824332 0.134364121 0.249997675 0.344670997 0.187340809 0.357229668 0.047464036 0.162130989 0.072862853 0.242425587 0.174334588 0.097882019 0.217827967 0.379868892 0.096843813 0.369163573 0.257594281 0.140641905 0.172415397 0.311360997 0.193745508 0.158001438 0.317608660 0.103953275 0.046494102 0.318507932 0.074531796 0.325190206 0.137917209 0.102994311 0.171199016 0.301528525 0.141548846 0.207000089 0.394694828 0.256968708 0.202013200 0.250518788 0.585884930
# Graph Descriptor
# 131
# 5
# 0 0 0 0 0 
# 15
# 0 18 0
# 0 23 0
# 0 26 0
# 0 0 1
# 1 0 2
# 1 0 3
# 1 9 4
# 2 18 2
# 2 24 2
# 2 25 2
# 3 23 3
# 3 26 3
# 3 0 4
# 4 23 4
# 4 26 4