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151_2_3166645 Dupes Run TOTOPOL

Structure Data

Name

151_2_3166645

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.10

FD (T/1000 Å³)

15.869

UC volume (Å³)

756.198

avg. TD₁₀

725

Lattice Parameters

13.030

5.143

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 19 30 46 68 93 120 149 184 225 268 313 360 414
VS T1	4.6_{2}.4.6_{3}.6.14_{16}

Topological Spheres data

D_i	D_f	D_sf
7.23	7.20	1.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3166645_bgbmin.cif
# energy = 0.103193
#FD = 15.87 T-atoms/1000 Angstroms^3

_cell_length_a           13.0305
_cell_length_b           13.0305
_cell_length_c           5.1426
_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 0.30253 0.45946 0.40926
O O_11_1 0.43375 0.56625 0.33333
O O_11_2 0.22349 0.44697 0.16667
O O_11_3 0.24193 0.48386 0.66667
O O_12_1 0.30071 0.33334 0.41670
Si Si2 0.17642 0.20722 0.42408
O O_22_1 0.09142 0.18283 0.16667
O O_22_2 0.10984 0.21967 0.66667
O O_22_3 0.20083 0.10042 0.50000

_iza_sc_Energy_eV_TO2 = 0.103193

_iza_sc_FrameworkDensity = 15.868896

_iza_sc_avgTD10 = 724.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 46 68 93 120 149 184 225 268 313 360 414 
1 4 10 19 30 46 68 93 120 149 184 225 268 313 360 414

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.6_{3}.6.14_{16}
4.6_{2}.4.6_{3}.6.14_{16}

#MMJT_TO_anneal_parms 17 13.030467537 5.142613870 0.302534921 0.459457898 0.409256488 0.176419200 0.207218314 0.424081727 0.566252280 0.446971870 0.483859234 0.300713873 0.333343521 0.416701741 0.182832695 0.219673234 0.100416731 0.103192947
# Graph Descriptor
# 151
# 2
# 0 0 
# 7
# 0 17 0
# 0 19 0
# 0 20 0
# 0 0 1
# 1 19 1
# 1 20 1
# 1 24 1