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151_2_3610874 Dupes Run TOTOPOL

Structure Data

Name

151_2_3610874

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.85

FD (T/1000 Å³)

32.081

UC volume (Å³)

374.048

avg. TD₁₀

1416

Lattice Parameters

5.632

13.617

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_3610874_bgbmin.cif
# energy = 0.848424
#FD = 32.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.6320
_cell_length_b           5.6320
_cell_length_c           13.6167
_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 0.31669 0.41439 0.26578
O O_11_1 0.55636 0.44364 0.33333
O O_12_1 0.37900 0.47329 0.49468
O O_12_2 0.37314 0.47065 -0.00606
O O_12_3 0.17469 0.08552 0.25003
Si Si2 0.31547 0.41833 0.76538
O O_22_1 0.55340 0.44660 0.83333

_iza_sc_Energy_eV_TO2 = 0.848424

_iza_sc_FrameworkDensity = 32.081447

_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 5.632006072 13.616655000 0.316688025 0.414393557 0.265775513 0.315466533 0.418325544 0.765375360 0.443636826 0.379000628 0.473294091 0.494681205 0.373138046 0.470645284 -0.006059964 0.174692107 0.085519934 0.250031844 0.446600437 0.848424184
# Graph Descriptor
# 151
# 2
# 0 0 
# 5
# 0 17 0
# 0 8 1
# 0 12 1
# 0 24 1
# 1 18 1