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88-2_2_63472 Dupes Run TOTOPOL

Structure Data

Name

88-2_2_63472

Type Code

n/a

Spacegroup

I 41/a

Energy (eV/TO₂)

0.25

FD (T/1000 Å³)

27.462

UC volume (Å³)

1165.243

avg. TD₁₀

1274

Lattice Parameters

9.206

13.750

90.000

Topological Data

CS and VS

CS T1	1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767
VS T1	4.6.6.6.8_{5}.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_63472_bgbmin.cif
# energy = 0.245775
#FD = 27.46 T-atoms/1000 Angstroms^3

_cell_length_a           9.2056
_cell_length_b           9.2056
_cell_length_c           13.7503
_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 0.16791 0.15059 0.33571
O O_11_1 0.00000 0.00000 1.00000
O O_12_1 0.24995 0.00002 0.86040
O O_12_2 0.14886 0.25000 0.93296
O O_12_3 0.14862 0.25000 0.43286
Si Si2 0.16787 0.15064 0.83570
O O_22_1 0.00000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.245775

_iza_sc_FrameworkDensity = 27.462388

_iza_sc_avgTD10 = 1273.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767 
1 4 11 27 50 80 118 162 212 271 337 408 485 572 667 767

loop_
_iza_sc_VertexSymbols
4.6.6.6.8_{5}.8_{6}
4.6.6.6.8_{5}.8_{6}

#MMJT_TO_anneal_parms 17 9.205561118 13.750267657 0.167908056 0.150587673 0.335709220 0.167865325 0.150640392 0.835700898 0.249945161 0.000021710 0.860396532 0.148864276 0.249999854 0.932958268 0.148621650 0.249998994 0.432859791 0.245774911
# Graph Descriptor
# 88-2
# 2
# 0 0 
# 5
# 0 15 0
# 0 4 1
# 0 18 1
# 0 20 1
# 1 16 1