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151_2_3978376 Dupes Run TOTOPOL

Structure Data

Name

151_2_3978376

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

33.228

UC volume (Å³)

361.139

avg. TD₁₀

1164

Lattice Parameters

7.372

7.672

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680
VS T1	4.7_{2}.4.7_{3}.7.10_{15}

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 1.011

data_151_2_3978376_bgbmin.cif
# energy = 0.686336
#FD = 33.23 T-atoms/1000 Angstroms^3

_cell_length_a           7.3724
_cell_length_b           7.3724
_cell_length_c           7.6723
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25547 0.39928 0.92896
O O_11_1 0.36438 0.63562 0.83333
O O_12_1 0.30364 0.32575 0.76613
O O_12_2 0.26144 0.26211 0.38692
O O_12_3 0.36349 0.33324 1.09224
Si Si2 0.39551 0.19775 0.74259
O O_22_1 0.64308 0.35692 0.33333

_iza_sc_Energy_eV_TO2 = 0.686336

_iza_sc_FrameworkDensity = 33.228484

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680 
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 19 7.372395543 7.672251529 0.255469305 0.399279268 0.928958291 0.395506949 0.197753828 0.742593538 0.635620631 0.303640778 0.325748434 0.766127639 0.261442576 0.262110534 0.386921492 0.363491665 0.333241867 1.092238255 0.356917471 0.686335967
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 18 0
# 0 0 1
# 0 3 1
# 0 25 1
# 1 22 1