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126_2_106811 Dupes Run TOTOPOL

Structure Data

Name

126_2_106811

Type Code

n/a

Spacegroup

126

P 4/n n c:1

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

19.346

UC volume (Å³)

1654.076

avg. TD₁₀

916

Lattice Parameters

10.553

14.853

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
4.95	3.91	1.53

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_126_2_106811_bgbmin.cif
# energy = 0.417655
#FD = 19.35 T-atoms/1000 Angstroms^3

_cell_length_a           10.5528
_cell_length_b           10.5528
_cell_length_c           14.8532
_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 0.14431 0.35608 0.03326
O O_11_1 0.32051 0.00000 0.00000
O O_11_2 0.50000 0.18140 0.00000
O O_11_3 0.24958 0.24958 0.00000
O O_12_1 0.14372 0.35618 0.14164
Si Si2 0.35555 0.14459 0.25000
O O_22_1 0.25000 0.25000 0.25000
O O_22_2 0.18675 0.49984 0.24992

_iza_sc_Energy_eV_TO2 = 0.417655

_iza_sc_FrameworkDensity = 19.346247

_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 10.552790992 14.853150500 0.144309108 0.356083169 0.033262278 0.355546400 0.144594818 0.250000000 0.320505345 0.181404856 0.249584150 0.143721029 0.356180668 0.141638485 0.186749372 0.499841746 0.249922490 0.417654793
# Graph Descriptor
# 126
# 2
# 0 0 
# 6
# 0 9 0
# 0 12 0
# 0 13 0
# 0 18 1
# 1 18 1
# 1 23 1