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151_2_3280626 Dupes Run TOTOPOL

Structure Data

Name

151_2_3280626

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.27

FD (T/1000 Å³)

21.787

UC volume (Å³)

550.800

avg. TD₁₀

1053

Lattice Parameters

12.146

4.311

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611
VS T1	4.6.6.6_{2}.6_{3}.8_{2}

Topological Spheres data

D_i	D_f	D_sf
4.86	4.74	1.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3280626_bgbmin.cif
# energy = 0.266898
#FD = 21.79 T-atoms/1000 Angstroms^3

_cell_length_a           12.1464
_cell_length_b           12.1464
_cell_length_c           4.3109
_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 0.33999 0.42959 0.53554
O O_11_1 0.43914 0.56086 0.33333
O O_11_2 0.21751 0.43502 0.66667
O O_12_1 0.30283 0.30283 0.33332
O O_12_2 0.39727 0.39724 0.83329
Si Si2 0.42959 0.33999 0.13111
O O_22_1 0.56086 0.43914 0.33333
O O_22_2 0.43503 0.21752 1.00000

_iza_sc_Energy_eV_TO2 = 0.266898

_iza_sc_FrameworkDensity = 21.786568

_iza_sc_avgTD10 = 1052.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611 
1 4 11 24 43 67 99 137 177 219 270 332 395 461 531 611

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

#MMJT_TO_anneal_parms 18 12.146428958 4.310866431 0.339990270 0.429589371 0.535542138 0.429590043 0.339989136 0.131111361 0.560864639 0.435020401 0.302827497 0.302834668 0.333318997 0.397268846 0.397244720 0.833293098 0.439138846 0.217516670 0.266898213
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 17 0
# 0 20 0
# 0 0 1
# 0 1 1
# 1 17 1
# 1 23 1