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151_2_4258617 Dupes Run TOTOPOL

Structure Data

Name

151_2_4258617

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

32.104

UC volume (Å³)

373.774

avg. TD₁₀

1416

Lattice Parameters

5.630

13.616

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870
VS T1	4.8.4.8.8_{2}.9_{9}

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_4258617_bgbmin.cif
# energy = 0.848365
#FD = 32.10 T-atoms/1000 Angstroms^3

_cell_length_a           5.6301
_cell_length_b           5.6301
_cell_length_c           13.6159
_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 0.35103 0.43616 0.23449
O O_11_1 0.11281 0.22562 0.16667
O O_12_1 0.28777 0.42777 0.50525
O O_12_2 0.29385 0.43106 1.00602
O O_12_3 0.49215 0.24407 0.74996
Si Si2 0.34963 0.43064 0.73418
O O_22_1 0.11011 0.22023 0.66667

_iza_sc_Energy_eV_TO2 = 0.848365

_iza_sc_FrameworkDensity = 32.104498

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870 
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 19 5.630134845 13.615924399 0.351034013 0.436162836 0.234493855 0.349625357 0.430640139 0.734181011 0.225624169 0.287766982 0.427767039 0.505249488 0.293852188 0.431061888 1.006022182 0.492154920 0.244069703 0.749956243 0.220225120 0.848365440
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 19 0
# 0 8 1
# 0 12 1
# 0 24 1
# 1 20 1