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152_2_134331 Dupes Run TOTOPOL

Structure Data

Name

152_2_134331

Type Code

qua

Spacegroup

152

P 31 2 1

Energy (eV/TO₂)

0.00

FD (T/1000 Å³)

27.009

UC volume (Å³)

222.144

avg. TD₁₀

1232

Lattice Parameters

4.918

10.607

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714
VS T1	6.6.6_{2}.6_{2}.8_{7}.8_{7}

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_152_2_134331_bgbmin.cif
# energy = 0.001666
#FD = 27.01 T-atoms/1000 Angstroms^3

_cell_length_a           4.9177
_cell_length_b           4.9177
_cell_length_c           10.6067
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 2 1'
_symmetry_Int_Tables_number 152

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46382 0.00000 0.33333
O O_12_1 0.41262 0.27958 0.88719
O O_12_2 0.41262 0.27959 0.38719
Si Si2 0.46383 0.00000 0.83333

_iza_sc_Energy_eV_TO2 = 0.001666

_iza_sc_FrameworkDensity = 27.009063

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714 
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 10 4.917733063 10.606722427 0.463824680 0.463828571 0.412619748 0.279584280 0.887193925 0.412616202 0.279587568 0.387190042 0.001666491
# Graph Descriptor
# 152
# 2
# 4 5 
# 2
# 0 6 1
# 0 10 1