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88-2_2_83554 Dupes Run TOTOPOL

Structure Data

Name

88-2_2_83554

Type Code

NAT

Spacegroup

I 41/a

Energy (eV/TO₂)

0.01

FD (T/1000 Å³)

16.569

UC volume (Å³)

1207.079

avg. TD₁₀

835

Lattice Parameters

13.772

6.364

90.000

Topological Data

CS and VS

CS T1	1 4 9 19 35 52 78 106 139 179 213 266 318 366 439 501
VS T1	4.8_{2}.4.8_{2}.4_{2}.8_{4}
CS T2	1 4 8 18 36 56 66 116 140 154 232 264 294 392 432 478
VS T2	4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

Topological Spheres data

D_i	D_f	D_sf
4.36	4.16	2.96

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.009

data_88-2_2_83554_bgbmin.cif
# energy = 0.007687
#FD = 16.57 T-atoms/1000 Angstroms^3

_cell_length_a           13.7724
_cell_length_b           13.7724
_cell_length_c           6.3638
_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 0.13282 0.24521 0.24493
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.09839 0.16004 0.08551
O O_12_1 0.09222 0.22223 0.47855
Si Si2 0.00000 0.25000 0.62500

_iza_sc_Energy_eV_TO2 = 0.007687

_iza_sc_FrameworkDensity = 16.568797

_iza_sc_avgTD10 = 834.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 78 106 139 179 213 266 318 366 439 501 
1 4 8 18 36 56 66 116 140 154 232 264 294 392 432 478

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 11 13.772403413 6.363844214 0.132820109 0.245213432 0.244925804 0.098394916 0.160037090 0.085514956 0.092218051 0.222227781 0.478551533 0.007687227
# Graph Descriptor
# 88-2
# 2
# 0 8 
# 3
# 0 15 0
# 0 17 0
# 0 0 1