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88-2_2_64723 Dupes Run TOTOPOL

Structure Data

Name

88-2_2_64723

Type Code

n/a

Spacegroup

I 41/a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

24.742

UC volume (Å³)

1293.363

avg. TD₁₀

1089

Lattice Parameters

8.877

16.413

90.000

Topological Data

CS and VS

CS T1	1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638
VS T1	4.6_{2}.6.6.6.6

Topological Spheres data

D_i	D_f	D_sf
1.90	1.69	1.29

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_88-2_2_64723_bgbmin.cif
# energy = 0.011597
#FD = 24.74 T-atoms/1000 Angstroms^3

_cell_length_a           8.8770
_cell_length_b           8.8770
_cell_length_c           16.4130
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88
_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 0.22397 0.19979 0.09362
O O_11_1 0.09395 0.07172 0.10055
O O_12_1 0.11794 0.13214 0.87479
O O_12_2 0.24942 0.24999 0.00003
Si Si2 0.04981 0.02573 0.65633
O O_22_1 0.17799 0.15565 0.64943

_iza_sc_Energy_eV_TO2 = 0.011597

_iza_sc_FrameworkDensity = 24.741745

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 8.876998537 16.412976519 0.223967089 0.199788388 0.093624768 0.049813584 0.025728985 0.656334612 0.093949565 0.071719728 0.100545563 0.117944596 0.132140516 0.874785197 0.249417361 0.249994300 0.000030574 0.177991518 0.155649568 0.649430563 0.011596707
# Graph Descriptor
# 88-2
# 2
# 0 0 
# 4
# 0 17 0
# 0 4 1
# 0 11 1
# 1 18 1