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133_2_321347 Dupes Run TOTOPOL

Structure Data

Name

133_2_321347

Type Code

n/a

Spacegroup

133

P 42/n b c:1

Energy (eV/TO₂)

0.32

FD (T/1000 Å³)

20.355

UC volume (Å³)

786.057

avg. TD₁₀

1088

Lattice Parameters

13.216

4.501

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
5.42	5.23	1.04

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.011

data_133_2_321347_bgbmin.cif
# energy = 0.320277
#FD = 20.35 T-atoms/1000 Angstroms^3

_cell_length_a           13.2156
_cell_length_b           13.2156
_cell_length_c           4.5007
_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 0.13490 0.50000 0.25000
O O_11_1 0.06979 0.43021 0.00000
O O_12_1 0.29103 0.07262 0.05286
Si Si2 0.30714 0.19286 0.00000
O O_22_1 0.25000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.320277

_iza_sc_FrameworkDensity = 20.354633

_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 13.215573059 4.500748072 0.134895210 0.192858740 0.430205722 0.291034574 0.072617358 0.052857636 0.320276783
# Graph Descriptor
# 133
# 2
# 8 9 
# 3
# 0 13 0
# 0 14 1
# 1 14 1