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151_2_4652535 Dupes Run TOTOPOL

Structure Data

Name

151_2_4652535

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.98

FD (T/1000 Å³)

31.890

UC volume (Å³)

376.295

avg. TD₁₀

1416

Lattice Parameters

5.669

13.522

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_4652535_bgbmin.cif
# energy = 0.977917
#FD = 31.89 T-atoms/1000 Angstroms^3

_cell_length_a           5.6687
_cell_length_b           5.6687
_cell_length_c           13.5217
_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 0.31687 0.41585 0.51413
O O_11_1 0.18534 0.09267 0.50000
O O_12_1 0.37296 0.47973 0.24679
O O_12_2 0.36637 0.45695 -0.25141
O O_12_3 0.54328 0.46463 0.59198
Si Si2 0.30197 0.41645 1.00000
O O_22_1 0.17692 0.08846 1.00000

_iza_sc_Energy_eV_TO2 = 0.977917

_iza_sc_FrameworkDensity = 31.890298

_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 5.668654740 13.521722588 0.316872759 0.415851634 0.514125111 0.301968369 0.416448138 0.999999765 0.092667991 0.372959329 0.479727014 0.246794955 0.366372371 0.456952860 -0.251412059 0.543281318 0.464632852 0.591975334 0.088461768 0.977917026
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 24 0
# 0 8 1
# 0 12 1
# 0 18 1
# 1 25 1