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88-2_2_39824 Dupes Run TOTOPOL

Structure Data

Name

88-2_2_39824

Type Code

n/a

Spacegroup

I 41/a

Energy (eV/TO₂)

0.96

FD (T/1000 Å³)

29.499

UC volume (Å³)

1084.773

avg. TD₁₀

1242

Lattice Parameters

10.918

9.099

90.000

Topological Data

CS and VS

CS T1	1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774
VS T1	4.8_{7}.4.8_{7}.8_{6}.8_{6}

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 1.009

data_88-2_2_39824_bgbmin.cif
# energy = 0.956830
#FD = 29.50 T-atoms/1000 Angstroms^3

_cell_length_a           10.9185
_cell_length_b           10.9185
_cell_length_c           9.0994
_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 0.17406 0.11065 0.37160
O O_11_1 0.14320 0.06663 0.19867
O O_12_1 0.24174 0.15207 0.68105
O O_12_2 0.11714 0.24995 0.40942
Si Si2 0.15183 0.10837 0.81312
O O_22_1 0.13496 0.00002 0.70345

_iza_sc_Energy_eV_TO2 = 0.956830

_iza_sc_FrameworkDensity = 29.499039

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774 
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 20 10.918515196 9.099445953 0.174055745 0.110647442 0.371598200 0.151825171 0.108372023 0.813122443 0.143197980 0.066625633 0.198669060 0.241738842 0.152069566 0.681047002 0.117140726 0.249953306 0.409419257 0.134957552 0.000023159 0.703453212 0.956830293
# Graph Descriptor
# 88-2
# 2
# 0 0 
# 4
# 0 9 0
# 0 9 1
# 0 20 1
# 1 9 1