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133_2_202656 Dupes Run TOTOPOL

Structure Data

Name

133_2_202656

Type Code

n/a

Spacegroup

133

P 42/n b c:1

Energy (eV/TO₂)

0.89

FD (T/1000 Å³)

24.182

UC volume (Å³)

1323.292

avg. TD₁₀

916

Lattice Parameters

8.774

17.189

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
n/a	n/a	n/a

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_133_2_202656_bgbmin.cif
# energy = 0.893822
#FD = 24.18 T-atoms/1000 Angstroms^3

_cell_length_a           8.7741
_cell_length_b           8.7741
_cell_length_c           17.1890
_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 0.11588 0.16632 0.21112
O O_11_1 0.50000 0.22746 0.25000
O O_11_2 0.36301 0.50000 0.25000
O O_11_3 0.25000 0.25000 0.25000
O O_12_1 0.05792 0.18996 0.12163
Si Si2 0.50000 0.25920 0.03495
O O_22_1 0.09679 0.40321 0.00000
O O_22_2 0.64194 0.36003 0.00069

_iza_sc_Energy_eV_TO2 = 0.893822

_iza_sc_FrameworkDensity = 24.182024

_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 8.774127889 17.188952427 0.115877207 0.166320353 0.211119497 0.499999577 0.259202894 0.034952282 0.227463412 0.363012845 0.057915438 0.189955550 0.121633516 0.403214465 0.641944287 0.360032115 0.000691076 0.893822421
# Graph Descriptor
# 133
# 2
# 0 0 
# 6
# 0 5 0
# 0 7 0
# 0 14 0
# 0 24 1
# 1 10 1
# 1 20 1