Viewer

229_4_229385 Dupes Run TOTOPOL

Structure Data

Name

229_4_229385

Type Code

n/a

Spacegroup

229

I m -3 m

Energy (eV/TO₂)

0.29

FD (T/1000 Å³)

2.099

UC volume (Å³)

114340.477

avg. TD₁₀

110

Lattice Parameters

48.536

90.000

Topological Data

CS and VS

CS T1	1 4 7 6 8 8 12 16 14 18 16 14 22 20 32 40
VS T1	3.4.4.0.4.0
CS T2	1 4 6 6 5 8 12 16 20 18 16 14 12 20 28 40
VS T2	3.4.4.4.4.0
CS T3	1 4 5 10 10 12 12 10 14 12 16 24 22 34 32 32
VS T3	3.4.3.0.3.0
CS T4	1 4 6 10 13 12 12 10 8 12 16 24 32 34 36 32
VS T4	3.8.3.0.3.0

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_229_4_229385_bgbmin.cif
# energy = 0.290855
#FD = 2.10 T-atoms/1000 Angstroms^3

_cell_length_a           48.5363
_cell_length_b           48.5363
_cell_length_c           48.5363
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m -3 m'
_symmetry_Int_Tables_number 229

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46834 0.27679 0.02992
O O_11_1 0.45421 0.25000 0.04579
O O_11_2 0.45415 0.28189 0.00000
O O_11_3 0.47370 0.23117 0.00000
O O_12_1 0.45487 0.19336 0.02720
Si Si2 0.46543 0.17610 0.00000
O O_22_1 0.50000 0.17799 0.00000
O O_23_1 0.45202 0.14349 0.00000
Si Si3 0.47053 0.11486 0.00000
O O_33_1 0.50000 0.12734 0.00000
O O_34_1 0.47277 0.09505 0.02706
Si Si4 0.47128 0.42493 0.00000
O O_44_1 0.50000 0.44299 0.00000
O O_44_2 0.44398 0.44398 0.00000

_iza_sc_Energy_eV_TO2 = 0.290855

_iza_sc_FrameworkDensity = 2.098989

_iza_sc_avgTD10 = 108.800

loop_
_iza_sc_CoordinationSequence
1 4 6 6 5 8 12 16 20 18 16 14 12 20 28 40 
1 4 7 6 8 8 12 16 14 18 16 14 22 20 32 40 
1 4 5 10 10 12 12 10 14 12 16 24 22 34 32 32 
1 4 6 10 13 12 12 10 8 12 16 24 32 34 36 32

loop_
_iza_sc_VertexSymbols
3.4.4.4.4.0
3.4.4.0.4.0
3.4.3.0.3.0
3.8.3.0.3.0

#MMJT_TO_anneal_parms 27 48.536342504 0.468342356 0.276788404 0.029921576 0.465427214 0.176104647 0.470534860 0.114863721 0.471277444 0.424930000 0.045792185 0.454152579 0.281887593 0.473700549 0.231171170 0.454871363 0.193355832 0.027202416 0.177987835 0.452024880 0.143486426 0.127337971 0.472767478 0.095051183 0.027059419 0.442994587 0.443979174 0.290854544
# Graph Descriptor
# 229
# 4
# 0 10 10 10 
# 10
# 0 48 0
# 0 53 0
# 0 57 0
# 0 48 1
# 1 5 1
# 1 0 2
# 2 5 2
# 2 43 3
# 3 5 3
# 3 24 3