Viewer

91_2_8507550 Dupes Run TOTOPOL

Structure Data

Name

91_2_8507550

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

20.872

UC volume (Å³)

766.573

avg. TD₁₀

919

Lattice Parameters

5.847

22.424

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540
VS T1	4.4.4.10_{20}.10_{6}.10_{12}

Topological Spheres data

D_i	D_f	D_sf
2.61	2.29	2.13

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_8507550_bgbmin.cif
# energy = 0.424736
#FD = 20.87 T-atoms/1000 Angstroms^3

_cell_length_a           5.8468
_cell_length_b           5.8468
_cell_length_c           22.4242
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.48038 0.36805 0.56285
O O_11_1 0.50000 0.49977 0.50000
O O_11_2 0.49998 0.49998 0.37500
O O_12_1 0.28116 0.21394 0.18607
O O_12_2 0.28663 0.21614 0.43696
Si Si2 0.13056 0.01852 0.31279
O O_22_1 0.00002 0.00000 0.25000
O O_22_2 0.00001 0.00001 0.37500

_iza_sc_Energy_eV_TO2 = 0.424736

_iza_sc_FrameworkDensity = 20.872109

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 18 5.846805161 22.424171908 0.480382842 0.368046892 0.562851802 0.130563724 0.018516731 0.312785724 0.499774284 0.499978342 0.281158329 0.213935665 0.186066271 0.286630011 0.216136606 0.436958295 0.000023973 0.000014891 0.424736260
# Graph Descriptor
# 91
# 2
# 0 0 
# 6
# 0 21 0
# 0 32 0
# 0 9 1
# 0 11 1
# 1 23 1
# 1 27 1