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151_2_2259064 Dupes Run TOTOPOL

Structure Data

Name

151_2_2259064

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

33.321

UC volume (Å³)

360.135

avg. TD₁₀

1164

Lattice Parameters

7.244

7.925

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_2259064_bgbmin.cif
# energy = 0.983296
#FD = 33.32 T-atoms/1000 Angstroms^3

_cell_length_a           7.2440
_cell_length_b           7.2440
_cell_length_c           7.9246
_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 0.23733 0.11867 0.22003
O O_11_1 0.00994 0.01987 0.66667
O O_12_1 0.32505 0.33608 0.91750
O O_12_2 0.63132 0.60352 0.45383
O O_12_3 0.33472 0.05005 0.37326
Si Si2 0.46178 0.53820 0.60272
O O_22_1 0.31775 0.68225 0.83333

_iza_sc_Energy_eV_TO2 = 0.983296

_iza_sc_FrameworkDensity = 33.321258

_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 7.243960706 7.924594547 0.237334894 0.118671361 0.220031055 0.461781756 0.538203593 0.602721907 0.019872230 0.325048144 0.336075329 0.917495683 0.631315059 0.603518790 0.453825492 0.334719183 0.050050906 0.373264104 0.682250548 0.983295974
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 15 0
# 0 6 1
# 0 17 1
# 0 24 1
# 1 27 1