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151_2_3712042 Dupes Run TOTOPOL

Structure Data

Name

151_2_3712042

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

20.387

UC volume (Å³)

588.606

avg. TD₁₀

1042

Lattice Parameters

12.457

4.380

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612
VS T1	4.6.6.6_{2}.6_{3}.8_{9}

Topological Spheres data

D_i	D_f	D_sf
5.26	5.15	1.77

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3712042_bgbmin.cif
# energy = 0.419192
#FD = 20.39 T-atoms/1000 Angstroms^3

_cell_length_a           12.4569
_cell_length_b           12.4569
_cell_length_c           4.3800
_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 0.34520 0.43126 0.63652
O O_11_1 0.44486 0.55514 0.83333
O O_11_2 0.21436 0.42871 0.66667
O O_12_1 0.31486 0.31308 0.80584
O O_12_2 0.39216 0.39632 1.31335
Si Si2 0.42765 0.34345 1.00000
O O_22_1 0.55932 0.44068 0.83333
O O_22_2 0.42287 0.21144 1.00000

_iza_sc_Energy_eV_TO2 = 0.419192

_iza_sc_FrameworkDensity = 20.387288

_iza_sc_avgTD10 = 1041.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612 
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{9}
4.6.6.6_{2}.6_{3}.8_{9}

#MMJT_TO_anneal_parms 18 12.456850342 4.380005532 0.345204213 0.431260145 0.636521926 0.427653751 0.343452481 0.999999694 0.555138679 0.428714336 0.314856195 0.313078460 0.805843702 0.392156117 0.396315116 1.313352011 0.440679970 0.211435321 0.419191558
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 18 0
# 0 20 0
# 0 0 1
# 0 2 1
# 1 18 1
# 1 25 1