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151_2_3899317 Dupes Run TOTOPOL

Structure Data

Name

151_2_3899317

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.43

FD (T/1000 Å³)

19.316

UC volume (Å³)

621.266

avg. TD₁₀

1042

Lattice Parameters

12.602

4.517

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612
VS T1	4.6.6.6_{2}.6_{3}.8_{9}

Topological Spheres data

D_i	D_f	D_sf
5.43	5.31	1.88

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3899317_bgbmin.cif
# energy = 0.426310
#FD = 19.32 T-atoms/1000 Angstroms^3

_cell_length_a           12.6024
_cell_length_b           12.6024
_cell_length_c           4.5169
_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 0.42212 0.32154 0.81466
O O_11_1 0.54784 0.45216 0.83333
O O_11_2 0.44780 0.22390 1.00000
O O_12_1 0.33320 0.26848 0.50040
O O_12_2 0.33342 0.34979 0.00050
Si Si2 0.24453 0.23271 0.18575
O O_22_1 0.11882 0.23764 0.16667
O O_22_2 0.21896 0.10948 1.00000

_iza_sc_Energy_eV_TO2 = 0.426310

_iza_sc_FrameworkDensity = 19.315647

_iza_sc_avgTD10 = 1041.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612 
1 4 11 24 41 64 97 133 175 219 272 332 393 458 529 612

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8_{9}
4.6.6.6_{2}.6_{3}.8_{9}

#MMJT_TO_anneal_parms 18 12.602373840 4.516860175 0.422121647 0.321541766 0.814657067 0.244525509 0.232712947 0.185749625 0.452162643 0.223901552 0.333202198 0.268481487 0.500396574 0.333418117 0.349791510 0.000498624 0.237643757 0.109479607 0.426310121
# Graph Descriptor
# 151
# 2
# 0 0 
# 6
# 0 18 0
# 0 25 0
# 0 0 1
# 0 1 1
# 1 19 1
# 1 23 1