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151_2_4620339 Dupes Run TOTOPOL

Structure Data

Name

151_2_4620339

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.37

FD (T/1000 Å³)

26.030

UC volume (Å³)

461.008

avg. TD₁₀

1164

Lattice Parameters

8.758

6.939

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_4620339_bgbmin.cif
# energy = 0.373178
#FD = 26.03 T-atoms/1000 Angstroms^3

_cell_length_a           8.7584
_cell_length_b           8.7584
_cell_length_c           6.9395
_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 0.25790 0.30086 0.00000
O O_11_1 0.18008 0.09004 1.00000
O O_12_1 0.34335 0.33174 -0.21217
O O_12_2 0.43608 0.43418 0.11782
O O_12_3 0.23854 0.35809 0.41813
Si Si2 0.39417 0.36880 0.56191
O O_22_1 0.44946 0.22473 0.50000

_iza_sc_Energy_eV_TO2 = 0.373178

_iza_sc_FrameworkDensity = 26.030148

_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 8.758379818 6.939471885 0.257904252 0.300861267 0.000000014 0.394170571 0.368799697 0.561906142 0.090038949 0.343354735 0.331738655 -0.212165014 0.436075443 0.434179388 0.117822074 0.238543658 0.358092385 0.418128004 0.224732089 0.373177585
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 23 0
# 0 2 1
# 0 17 1
# 0 19 1
# 1 24 1