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151_2_4517223 Dupes Run TOTOPOL

Structure Data

Name

151_2_4517223

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.73

FD (T/1000 Å³)

32.911

UC volume (Å³)

364.623

avg. TD₁₀

1164

Lattice Parameters

7.383

7.724

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_4517223_bgbmin.cif
# energy = 0.728218
#FD = 32.91 T-atoms/1000 Angstroms^3

_cell_length_a           7.3829
_cell_length_b           7.3829
_cell_length_c           7.7243
_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 0.53965 0.46035 0.08315
O O_11_1 0.63551 0.31775 0.50000
O O_12_1 0.30396 0.33998 0.06066
O O_12_2 0.34433 0.39318 0.44994
O O_12_3 0.67297 0.64503 -0.07230
Si Si2 0.17125 0.25826 0.89565
O O_22_1 0.05193 0.02596 1.00000

_iza_sc_Energy_eV_TO2 = 0.728218

_iza_sc_FrameworkDensity = 32.910918

_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 7.382881454 7.724294576 0.539648688 0.460350838 0.083151979 0.171245648 0.258259805 0.895649672 0.317753968 0.303962973 0.339982238 0.060661580 0.344334153 0.393182199 0.449938588 0.672969781 0.645028767 -0.072302200 0.025964082 0.728218071
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 21 0
# 0 2 1
# 0 8 1
# 0 17 1
# 1 25 1