Viewer

119_5_52320388 Dupes Run TOTOPOL

Structure Data

Name

119_5_52320388

Type Code

n/a

Spacegroup

119

I -4 m 2

Energy (eV/TO₂)

0.63

FD (T/1000 Å³)

21.395

UC volume (Å³)

3739.246

avg. TD₁₀

782

Lattice Parameters

13.026

22.037

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452
VS T1	4.8.4.8.4_{2}.6
CS T2	1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448
VS T2	4_{2}.4_{2}.6.6.10_{8}.10_{8}

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_119_5_52320388_bgbmin.cif
# energy = 0.633423
#FD = 21.39 T-atoms/1000 Angstroms^3

_cell_length_a           13.0262
_cell_length_b           13.0262
_cell_length_c           22.0368
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 m 2'
_symmetry_Int_Tables_number 119

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23182 0.10411 0.05060
O O_11_1 0.18648 0.00000 0.07874
O O_11_2 0.15558 0.15558 0.00000
O O_12_1 0.34556 0.09721 0.03473
O O_13_1 0.26035 0.17703 0.09878
Si Si2 0.37277 0.19468 0.00000
O O_22_1 0.50000 0.21443 -0.00222
O O_22_2 0.30178 0.30178 0.00000
O O_23_1 0.14580 0.32687 0.06850
Si Si3 0.19319 0.25009 0.12503
O O_34_1 0.25990 0.32316 0.15141
O O_35_1 0.32598 0.35455 0.31837
Si Si4 0.23096 0.39646 0.19929
O O_44_1 0.18642 0.50000 0.17024
O O_44_2 0.15429 0.34571 0.25000
O O_45_1 0.34530 0.40313 0.21528
Si Si5 0.37242 0.30544 0.25000
O O_55_1 0.50000 0.28618 0.25254
O O_55_2 0.30128 0.19872 0.25000

_iza_sc_Energy_eV_TO2 = 0.633423

_iza_sc_FrameworkDensity = 21.394573

_iza_sc_avgTD10 = 781.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 8 16 32 54 72 96 130 164 200 242 288 340 394 448 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452 
1 4 9 18 32 50 73 100 130 164 201 242 288 338 393 452

loop_
_iza_sc_VertexSymbols
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6
4_{2}.4_{2}.6.6.10_{8}.10_{8}
4.8.4.8.4_{2}.6
4.8.4.8.4_{2}.6

#MMJT_TO_anneal_parms 47 13.026244559 22.036768482 0.231817016 0.104105831 0.050596707 0.372770139 0.194679945 0.000000176 0.193186818 0.250086217 0.125028433 0.230963081 0.396463624 0.199293959 0.372422227 0.305444638 0.249999624 0.186477320 0.078739000 0.155580943 0.345559864 0.097212380 0.034726282 0.260348757 0.177028780 0.098783408 0.214426399 -0.002215020 0.301781701 0.145802358 0.326869314 0.068502787 0.259904868 0.323163207 0.151410121 0.325983575 0.354548039 0.318374485 0.186424005 0.170243925 0.345713553 0.345298134 0.403133579 0.215283944 0.286183150 0.252542317 0.198722650 0.633423077
# Graph Descriptor
# 119
# 5
# 0 0 0 0 0 
# 14
# 0 13 0
# 0 17 0
# 0 0 1
# 0 0 2
# 1 16 1
# 1 17 1
# 1 17 2
# 2 0 3
# 2 26 4
# 3 14 3
# 3 26 3
# 3 0 4
# 4 16 4
# 4 26 4