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91_2_9997312 Dupes Run TOTOPOL

Structure Data

Name

91_2_9997312

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.40

FD (T/1000 Å³)

25.266

UC volume (Å³)

474.941

avg. TD₁₀

1126

Lattice Parameters

5.800

14.120

90.000

Topological Data

CS and VS

CS T1	1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650
VS T1	6.6.6_{2}.6_{2}.6_{3}.6_{3}

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_91_2_9997312_bgbmin.cif
# energy = 0.403238
#FD = 25.27 T-atoms/1000 Angstroms^3

_cell_length_a           5.7997
_cell_length_b           5.7997
_cell_length_c           14.1198
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41711 0.21153 0.66932
O O_11_1 0.47582 0.00000 0.75000
O O_11_2 0.36920 0.36920 0.37500
O O_12_1 0.33133 0.12273 0.57302
O O_12_2 0.34745 0.18520 0.05630
Si Si2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.403238

_iza_sc_FrameworkDensity = 25.266447

_iza_sc_avgTD10 = 1125.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650 
1 4 12 26 48 74 104 144 186 234 292 350 416 492 566 650

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.6_{3}.6_{3}
6.6.6_{2}.6_{2}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 14 5.799673953 14.119844404 0.417114817 0.211527091 0.669324425 0.000000003 0.475823299 0.369195574 0.331329786 0.122731250 0.573023507 0.347451160 0.185197718 0.056298114 0.403237932
# Graph Descriptor
# 91
# 2
# 0 2 
# 4
# 0 24 0
# 0 32 0
# 0 0 1
# 0 9 1