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151_2_3856785 Dupes Run TOTOPOL

Structure Data

Name

151_2_3856785

Type Code

n/a

Spacegroup

151

P 31 1 2

Energy (eV/TO₂)

0.24

FD (T/1000 Å³)

20.723

UC volume (Å³)

579.055

avg. TD₁₀

1004

Lattice Parameters

12.390

4.356

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 22 37 58 88 129 178 217 258 319 385 451 519 592
VS T1	4.6_{3}.6_{2}.6_{2}.6_{3}.16_{15}

Topological Spheres data

D_i	D_f	D_sf
6.49	6.39	0.66

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_151_2_3856785_bgbmin.cif
# energy = 0.239220
#FD = 20.72 T-atoms/1000 Angstroms^3

_cell_length_a           12.3897
_cell_length_b           12.3897
_cell_length_c           4.3558
_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 0.46562 0.31086 0.70859
O O_11_1 0.54477 0.45523 0.83333
O O_11_2 0.54995 0.27498 0.50000
O O_11_3 0.44622 0.22311 1.00000
O O_12_1 0.33333 0.27666 0.50003
Si Si2 0.20105 0.17857 0.29141
O O_22_1 0.12190 0.24379 0.16667
O O_22_2 0.22048 0.11024 1.00000
O O_22_3 0.11672 0.05836 0.50000

_iza_sc_Energy_eV_TO2 = 0.239220

_iza_sc_FrameworkDensity = 20.723361

_iza_sc_avgTD10 = 1003.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 88 129 178 217 258 319 385 451 519 592 
1 4 11 22 37 58 88 129 178 217 258 319 385 451 519 592

loop_
_iza_sc_VertexSymbols
4.6_{3}.6_{2}.6_{2}.6_{3}.16_{15}
4.6_{3}.6_{2}.6_{2}.6_{3}.16_{15}

#MMJT_TO_anneal_parms 17 12.389727871 4.355789549 0.465624555 0.310861178 0.708587164 0.201053328 0.178574813 0.291407227 0.455233782 0.274977144 0.223109554 0.333329413 0.276655016 0.500032859 0.243793042 0.110238938 0.058359358 0.239219778
# Graph Descriptor
# 151
# 2
# 0 0 
# 7
# 0 18 0
# 0 24 0
# 0 25 0
# 0 0 1
# 1 19 1
# 1 23 1
# 1 24 1