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142-2_2_302752 Dupes Run TOTOPOL

Structure Data

Name

142-2_2_302752

Type Code

n/a

Spacegroup

142

I 41/a c d

Energy (eV/TO₂)

0.69

FD (T/1000 Å³)

33.333

UC volume (Å³)

719.999

avg. TD₁₀

1909

Lattice Parameters

6.155

19.003

90.000

Topological Data

CS and VS

CS T1	1 4 12 28 56 100 164 238 326 424 536 658 792 926 1084 1248
VS T1	6.6.6.6.6_{2}.6_{2}
CS T2	1 4 12 28 56 106 172 248 334 440 544 664 794 938 1086 1256
VS T2	6.6.6.6.6_{2}.6_{2}

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_142-2_2_302752_bgbmin.cif
# energy = 0.692786
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.1553
_cell_length_b           6.1553
_cell_length_c           19.0035
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a c d'
_symmetry_Int_Tables_number 142
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 -0.11408 0.00000
O O_11_1 0.50000 0.00000 0.00000
O O_12_1 0.28001 -0.23779 0.07661
Si Si2 0.50000 -0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.692786

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1907.667

loop_
_iza_sc_CoordinationSequence
1 4 12 28 56 100 164 238 326 424 536 658 792 926 1084 1248 
1 4 12 28 56 106 172 248 334 440 544 664 794 938 1086 1256

loop_
_iza_sc_VertexSymbols
6.6.6.6.6_{2}.6_{2}
6.6.6.6.6_{2}.6_{2}

#MMJT_TO_anneal_parms 6 6.155300149 19.003518933 -0.114076704 0.280006639 -0.237788951 0.076611480 0.692785883
# Graph Descriptor
# 142-2
# 2
# 5 12 
# 2
# 0 15 0
# 0 0 1