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133_2_321332 Dupes Run TOTOPOL

Structure Data

Name

133_2_321332

Type Code

n/a

Spacegroup

133

P 42/n b c:1

Energy (eV/TO₂)

0.31

FD (T/1000 Å³)

20.504

UC volume (Å³)

780.341

avg. TD₁₀

1088

Lattice Parameters

13.185

4.489

90.000

Topological Data

CS and VS

CS T1	1 4 12 25 44 70 103 138 175 232 298 344 409 512 593 656
VS T1	5.5.6.6.6_{3}.6_{3}
CS T2	1 4 12 25 40 67 102 134 176 228 284 347 410 483 578 664
VS T2	5.5.5.6_{5}.7.7

Topological Spheres data

D_i	D_f	D_sf
5.39	5.19	1.03

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_133_2_321332_bgbmin.cif
# energy = 0.311154
#FD = 20.50 T-atoms/1000 Angstroms^3

_cell_length_a           13.1852
_cell_length_b           13.1852
_cell_length_c           4.4886
_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 0.13524 0.50000 0.25000
O O_11_1 0.42991 0.07009 0.00000
O O_12_1 0.20973 0.42783 0.05026
Si Si2 0.19257 0.30743 0.00000
O O_22_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.311154

_iza_sc_FrameworkDensity = 20.503691

_iza_sc_avgTD10 = 1087.500

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 70 103 138 175 232 298 344 409 512 593 656 
1 4 12 25 40 67 102 134 176 228 284 347 410 483 578 664

loop_
_iza_sc_VertexSymbols
5.5.6.6.6_{3}.6_{3}
5.5.5.6_{5}.7.7

#MMJT_TO_anneal_parms 8 13.185248989 4.488603644 0.135238000 0.307429950 0.070091287 0.209731463 0.427826930 0.050264169 0.311154216
# Graph Descriptor
# 133
# 2
# 8 9 
# 3
# 0 11 0
# 0 0 1
# 1 14 1