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151_2_3097048 Dupes Run TOTOPOL

Structure Data

Name

151_2_3097048

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

24.016

UC volume (Å³)

499.671

avg. TD₁₀

1045

Lattice Parameters

11.051

4.724

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614
VS T1	6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.38	4.34	1.20

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3097048_bgbmin.cif
# energy = 0.018696
#FD = 24.02 T-atoms/1000 Angstroms^3

_cell_length_a           11.0514
_cell_length_b           11.0514
_cell_length_c           4.7241
_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 0.36657 0.46612 0.56680
O O_11_1 0.41202 0.58798 0.33333
O O_11_2 0.47466 0.52534 0.83333
O O_11_3 0.20885 0.41770 0.66667
O O_12_1 0.36789 0.33334 0.41667
Si Si2 0.23379 0.20056 0.26653
O O_22_1 0.12448 0.24896 0.16667
O O_22_2 0.28265 0.14132 1.00000
O O_22_3 0.15739 0.07870 0.50000

_iza_sc_Energy_eV_TO2 = 0.018696

_iza_sc_FrameworkDensity = 24.015733

_iza_sc_avgTD10 = 1044.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614 
1 4 12 24 40 64 96 134 176 221 272 330 392 458 530 614

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}
6.6_{2}.6_{2}.6_{4}.6_{3}.6_{3}

#MMJT_TO_anneal_parms 17 11.051361996 4.724144356 0.366573620 0.466118643 0.566803416 0.233793487 0.200555344 0.266532248 0.587975318 0.525344493 0.417704702 0.367886537 0.333336516 0.416667959 0.248963081 0.141322724 0.078696320 0.018696138
# Graph Descriptor
# 151
# 2
# 0 0 
# 7
# 0 17 0
# 0 18 0
# 0 20 0
# 0 0 1
# 1 19 1
# 1 23 1
# 1 24 1