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91_2_9842752 Dupes Run TOTOPOL

Structure Data

Name

91_2_9842752

Type Code

n/a

Spacegroup

P 41 2 2

Energy (eV/TO₂)

0.71

FD (T/1000 Å³)

33.333

UC volume (Å³)

359.997

avg. TD₁₀

1795

Lattice Parameters

9.971

3.621

90.000

Topological Data

CS and VS

CS T1	1 4 12 36 68 108 162 222 294 380 484 602 712 832 972 1132
VS T1	8_{6}.8_{6}.8_{7}.8_{7}.8_{8}.8_{10}
CS T2	1 4 12 33 69 111 162 226 305 394 488 593 712 851 992 1133
VS T2	6.8_{5}.6.8_{6}.6.8_{10}

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_91_2_9842752_bgbmin.cif
# energy = 0.711374
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.9712
_cell_length_b           9.9712
_cell_length_c           3.6208
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 41 2 2'
_symmetry_Int_Tables_number 91

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28836 0.10932 0.53703
O O_11_1 0.20830 0.00000 0.25000
O O_11_2 0.37898 0.00000 0.75000
O O_11_3 0.20014 0.20014 0.87500
O O_12_1 0.40358 0.19918 0.28836
Si Si2 0.50000 0.28381 0.00000
O O_22_1 0.39123 0.39123 0.87500

_iza_sc_Energy_eV_TO2 = 0.711374

_iza_sc_FrameworkDensity = 33.333324

_iza_sc_avgTD10 = 1793.667

loop_
_iza_sc_CoordinationSequence
1 4 12 33 69 111 162 226 305 394 488 593 712 851 992 1133 
1 4 12 36 68 108 162 222 294 380 484 602 712 832 972 1132

loop_
_iza_sc_VertexSymbols
6.8_{5}.6.8_{6}.6.8_{10}
8_{6}.8_{6}.8_{7}.8_{7}.8_{8}.8_{10}

#MMJT_TO_anneal_parms 13 9.971237998 3.620799356 0.288358756 0.109315754 0.537033749 0.283810239 0.208303946 0.378983904 0.200138708 0.403579143 0.199181370 0.288361224 0.391229302 0.711374272
# Graph Descriptor
# 91
# 2
# 0 1 
# 5
# 0 23 0
# 0 24 0
# 0 28 0
# 0 0 1
# 1 11 1