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133_2_202240 Dupes Run TOTOPOL

Structure Data

Name

133_2_202240

Type Code

n/a

Spacegroup

133

P 42/n b c:1

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

19.413

UC volume (Å³)

1648.395

avg. TD₁₀

916

Lattice Parameters

10.543

14.830

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
4.89	3.89	1.55

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_133_2_202240_bgbmin.cif
# energy = 0.422620
#FD = 19.41 T-atoms/1000 Angstroms^3

_cell_length_a           10.5429
_cell_length_b           10.5429
_cell_length_c           14.8300
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 42/n b c:1'
_symmetry_Int_Tables_number 133

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14476 0.14472 0.25000
O O_11_1 0.50000 0.31316 0.25000
O O_11_2 0.31269 0.50000 0.25000
O O_11_3 0.25000 0.25000 0.25000
O O_12_1 0.35621 0.35624 0.14139
Si Si2 0.36251 0.34952 0.03298
O O_22_1 0.26396 0.23604 0.00000
O O_22_2 0.31942 0.48944 -0.00505

_iza_sc_Energy_eV_TO2 = 0.422620

_iza_sc_FrameworkDensity = 19.412891

_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 10.542869750 14.830031402 0.144757664 0.144720236 0.249999996 0.362505023 0.349518343 0.032981862 0.313155574 0.312693306 0.356208671 0.356236031 0.141389191 0.236041014 0.319420336 0.489436629 -0.005047237 0.422620313
# Graph Descriptor
# 133
# 2
# 0 0 
# 6
# 0 5 0
# 0 7 0
# 0 14 0
# 0 14 1
# 1 13 1
# 1 20 1