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126_2_106326 Dupes Run TOTOPOL

Structure Data

Name

126_2_106326

Type Code

n/a

Spacegroup

126

P 4/n n c:1

Energy (eV/TO₂)

0.02

FD (T/1000 Å³)

18.022

UC volume (Å³)

1775.645

avg. TD₁₀

916

Lattice Parameters

10.166

17.181

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
5.16	3.39	2.28

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_106326_bgbmin.cif
# energy = 0.024939
#FD = 18.02 T-atoms/1000 Angstroms^3

_cell_length_a           10.1660
_cell_length_b           10.1660
_cell_length_c           17.1813
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n n c:1'
_symmetry_Int_Tables_number 126

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14788 0.35913 0.03128
O O_11_1 0.33339 0.00000 0.00000
O O_11_2 0.50000 0.20047 0.00000
O O_11_3 0.24326 0.24326 0.00000
O O_12_1 0.14804 0.35948 0.12497
Si Si2 0.14512 0.35682 0.21864
O O_22_1 0.25000 0.25000 0.25000
O O_22_2 0.00000 0.31562 0.24798

_iza_sc_Energy_eV_TO2 = 0.024939

_iza_sc_FrameworkDensity = 18.021580

_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 10.165999204 17.181337689 0.147883000 0.359127483 0.031277698 0.145116861 0.356816530 0.218640527 0.333389600 0.200470395 0.243259627 0.148038607 0.359482932 0.124974094 0.000003298 0.315620043 0.247976317 0.024938556
# Graph Descriptor
# 126
# 2
# 0 0 
# 6
# 0 9 0
# 0 12 0
# 0 13 0
# 0 0 1
# 1 18 1
# 1 24 1