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116_2_192903 Dupes Run TOTOPOL

Structure Data

Name

116_2_192903

Type Code

n/a

Spacegroup

116

P -4 c 2

Energy (eV/TO₂)

0.23

FD (T/1000 Å³)

31.568

UC volume (Å³)

190.063

avg. TD₁₀

1497

Lattice Parameters

4.048

11.598

90.000

Topological Data

CS and VS

CS T1	1 4 12 30 52 88 138 192 252 322 396 488 578 680 792 910
VS T1	6.6.6.6.6.6
CS T2	1 4 12 30 56 92 140 192 252 322 400 484 580 682 790 910
VS T2	6.6.6_{2}.6_{2}.8_{6}.8_{6}

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_116_2_192903_bgbmin.cif
# energy = 0.230314
#FD = 31.57 T-atoms/1000 Angstroms^3

_cell_length_a           4.0481
_cell_length_b           4.0481
_cell_length_c           11.5983
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 c 2'
_symmetry_Int_Tables_number 116

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 1.00000 0.17713
O O_11_1 0.23369 0.23369 0.25000
O O_12_1 0.31601 0.75887 0.08556
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.230314

_iza_sc_FrameworkDensity = 31.568003

_iza_sc_avgTD10 = 1496.333

loop_
_iza_sc_CoordinationSequence
1 4 12 30 56 92 140 192 252 322 400 484 580 682 790 910 
1 4 12 30 52 88 138 192 252 322 396 488 578 680 792 910

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{6}.8_{6}
6.6.6.6.6.6

#MMJT_TO_anneal_parms 7 4.048135400 11.598292979 0.177127268 0.233690030 0.316013921 0.758865473 0.085558690 0.230314376
# Graph Descriptor
# 116
# 2
# 6 8 
# 2
# 0 17 0
# 0 0 1