Viewer

178_2_14343145 Dupes Run TOTOPOL

Structure Data

Name

178_2_14343145

Type Code

n/a

Spacegroup

178

P 61 2 2

Energy (eV/TO₂)

0.48

FD (T/1000 Å³)

27.497

UC volume (Å³)

872.844

avg. TD₁₀

1070

Lattice Parameters

5.606

32.066

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 59 89 131 180 238 304 376 455 539 634 734
VS T1	4.4.4.10_{24}.10_{4}.10_{10}

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_178_2_14343145_bgbmin.cif
# energy = 0.479145
#FD = 27.50 T-atoms/1000 Angstroms^3

_cell_length_a           5.6064
_cell_length_b           5.6064
_cell_length_c           32.0655
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.26843 0.13216 0.21554
O O_12_1 0.23434 0.00008 0.26311
O O_12_2 0.25593 0.12794 0.81679
O O_12_3 0.34200 0.13149 0.12253
O O_12_4 0.59763 0.29828 0.20349
Si Si2 0.37087 0.18523 0.30199

_iza_sc_Energy_eV_TO2 = 0.479145

_iza_sc_FrameworkDensity = 27.496639

_iza_sc_avgTD10 = 1069.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 59 89 131 180 238 304 376 455 539 634 734 
1 4 9 18 36 59 89 131 180 238 304 376 455 539 634 734

loop_
_iza_sc_VertexSymbols
4.4.4.10_{24}.10_{4}.10_{10}
4.4.4.10_{24}.10_{4}.10_{10}

#MMJT_TO_anneal_parms 20 5.606369470 32.065466593 0.268430239 0.132163064 0.215544706 0.370873604 0.185227974 0.301990998 0.234337598 0.000083973 0.263110525 0.255929163 0.127939188 0.816788146 0.342004564 0.131490553 0.122530561 0.597625989 0.298280866 0.203492875 0.479145439
# Graph Descriptor
# 178
# 2
# 0 0 
# 4
# 0 0 1
# 0 16 1
# 0 30 1
# 0 32 1