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91_2_7986674 Dupes Run TOTOPOL

Structure Data

Name

91_2_7986674

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

22.788

UC volume (Å³)

702.120

avg. TD₁₀

1126

Lattice Parameters

12.182

4.731

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
2.58	2.51	1.24

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_91_2_7986674_bgbmin.cif
# energy = 0.014573
#FD = 22.79 T-atoms/1000 Angstroms^3

_cell_length_a           12.1823
_cell_length_b           12.1823
_cell_length_c           4.7310
_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 0.42305 0.24970 0.74992
O O_11_1 0.50000 0.29835 0.50000
O O_11_2 0.50000 0.20115 1.00000
O O_11_3 0.34676 0.34676 0.87500
O O_12_1 0.34717 0.15284 0.62499
Si Si2 0.25030 0.07695 0.50008
O O_22_1 0.29885 0.00000 0.25000
O O_22_2 0.20165 0.00000 0.75000
O O_22_3 0.15324 0.15324 0.37500

_iza_sc_Energy_eV_TO2 = 0.014573

_iza_sc_FrameworkDensity = 22.788097

_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 17 12.182261487 4.731034244 0.423049056 0.249695191 0.749919482 0.250304894 0.076951242 0.500078340 0.298349411 0.201149930 0.346758515 0.347165673 0.152835123 0.624990483 0.298850520 0.201651993 0.153240634 0.014572534
# Graph Descriptor
# 91
# 2
# 0 0 
# 7
# 0 21 0
# 0 22 0
# 0 28 0
# 0 0 1
# 1 23 1
# 1 24 1
# 1 27 1