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133-2_2_208715 Dupes Run TOTOPOL

Structure Data

Name

133-2_2_208715

Type Code

n/a

Spacegroup

133

P 42/n b c

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.345

UC volume (Å³)

1744.373

avg. TD₁₀

916

Lattice Parameters

10.107

17.076

90.000

Topological Data

CS and VS

CS T1	1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526
VS T1	4.6_{2}.6.6_{3}.6.6_{3}

Topological Spheres data

D_i	D_f	D_sf
4.82	3.37	2.01

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_133-2_2_208715_bgbmin.cif
# energy = 0.022508
#FD = 18.34 T-atoms/1000 Angstroms^3

_cell_length_a           10.1071
_cell_length_b           10.1071
_cell_length_c           17.0760
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/n b c'
_symmetry_Int_Tables_number 133
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10486 -0.10607 0.03217
O O_11_1 -0.25000 0.06716 0.00000
O O_11_2 -0.06325 0.25000 0.00000
O O_11_3 0.00000 0.00000 0.00000
O O_12_1 0.10208 -0.10596 0.12647
Si Si2 0.12173 -0.08951 0.21952
O O_22_1 0.03837 0.03837 0.25000
O O_22_2 0.06851 -0.22198 0.26282

_iza_sc_Energy_eV_TO2 = 0.022508

_iza_sc_FrameworkDensity = 18.344740

_iza_sc_avgTD10 = 915.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526 
1 4 11 22 39 60 86 116 151 190 235 284 338 396 459 526

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6.6_{3}
4.6_{2}.6.6_{3}.6.6_{3}

#MMJT_TO_anneal_parms 17 10.107087977 17.076007292 0.104856443 -0.106066748 0.032165812 0.121731886 -0.089512900 0.219522969 0.067155908 -0.063249993 0.102079316 -0.105961661 0.126468736 0.038369808 0.068506211 -0.221978724 0.262818159 0.022508353
# Graph Descriptor
# 133-2
# 2
# 0 0 
# 6
# 0 5 0
# 0 8 0
# 0 14 0
# 0 0 1
# 1 9 1
# 1 19 1