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91_2_9693420 Dupes Run TOTOPOL

Structure Data

Name

91_2_9693420

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.61

FD (T/1000 Å³)

26.500

UC volume (Å³)

603.784

avg. TD₁₀

956

Lattice Parameters

5.351

21.090

90.000

Topological Data

CS and VS

CS T1	1 4 9 18 36 61 89 122 160 203 252 305 363 427 496 571
VS T1	4.4.4.10_{18}.10_{6}.10_{12}

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_9693420_bgbmin.cif
# energy = 0.614252
#FD = 26.50 T-atoms/1000 Angstroms^3

_cell_length_a           5.3506
_cell_length_b           5.3506
_cell_length_c           21.0900
_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 0.37774 0.27741 0.30128
O O_12_1 0.49828 0.26448 0.22498
O O_12_2 0.36158 0.34009 0.65614
O O_12_3 0.21794 0.02448 0.32221
O O_12_4 0.49980 0.15913 0.56071
Si Si2 0.30393 0.26004 0.16687

_iza_sc_Energy_eV_TO2 = 0.614252

_iza_sc_FrameworkDensity = 26.500010

_iza_sc_avgTD10 = 955.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 61 89 122 160 203 252 305 363 427 496 571 
1 4 9 18 36 61 89 122 160 203 252 305 363 427 496 571

loop_
_iza_sc_VertexSymbols
4.4.4.10_{18}.10_{6}.10_{12}
4.4.4.10_{18}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 20 5.350558436 21.089958148 0.377735583 0.277406606 0.301282582 0.303931736 0.260038866 0.166873940 0.498280003 0.264484977 0.224976073 0.361581696 0.340090212 0.656141182 0.217942393 0.024477790 0.322212974 0.499800833 0.159130996 0.560705541 0.614252462
# Graph Descriptor
# 91
# 2
# 0 0 
# 4
# 0 0 1
# 0 11 1
# 0 23 1
# 0 25 1