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153_2_102148 Dupes Run TOTOPOL

Structure Data

Name

153_2_102148

Type Code

n/a

Spacegroup

153

P 32 1 2

Energy (eV/TO₂)

0.81

FD (T/1000 Å³)

33.332

UC volume (Å³)

360.005

avg. TD₁₀

1416

Lattice Parameters

5.785

12.421

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870
VS T1	4.8.4.8.8_{2}.9_{9}

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 1.009

data_153_2_102148_bgbmin.cif
# energy = 0.808899
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.7851
_cell_length_b           5.7851
_cell_length_c           12.4210
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 1 2'
_symmetry_Int_Tables_number 153

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.40595 0.12104 0.16665
O O_11_1 0.09930 0.90070 0.16667
O O_12_1 0.52240 0.00001 0.10208
O O_12_2 0.86557 0.42419 0.04902
O O_12_3 0.41214 0.35994 0.08293
Si Si2 0.66671 0.10652 0.00309
O O_22_1 0.78518 0.89259 0.00000

_iza_sc_Energy_eV_TO2 = 0.808899

_iza_sc_FrameworkDensity = 33.332302

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870 
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 19 5.785145271 12.421005902 0.405954076 0.121039196 0.166654978 0.666714300 0.106517326 0.003087109 0.900697167 0.522399716 0.000014299 0.102075568 0.865569917 0.424185818 0.049019362 0.412143500 0.359942519 0.082933469 0.892591016 0.808898838
# Graph Descriptor
# 153
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 13 1
# 0 18 1
# 1 21 1