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CIF file

# This CIF file was created by TO_anneal version 1.006

data_88_2_35963_bgbmin.cif
# energy = 0.020502
#FD = 15.10 T-atoms/1000 Angstroms^3

_cell_length_a           10.1135
_cell_length_b           10.1135
_cell_length_c           20.7153
_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

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14767 0.15849 0.92762
O O_12_1 0.19606 0.19608 1.00000
O O_12_2 0.21938 0.24994 0.12497
O O_12_3 0.14356 0.00011 0.92012
O O_12_4 0.00006 0.21697 0.91557
Si Si2 0.15835 0.14756 0.07235

_iza_sc_Energy_eV_TO2 = 0.020502

_iza_sc_FrameworkDensity = 15.102858

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 20 10.113461179 20.715299175 0.147672234 0.158489479 0.927617233 0.158351335 0.147559232 0.072348173 0.196063279 0.196082824 0.999995834 0.219384463 0.249935344 0.124965680 0.143564115 0.000107999 0.920121136 0.000055027 0.216966576 0.915568386 0.020502050
# Graph Descriptor
# 88
# 2
# 0 0 
# 4
# 0 1 1
# 0 8 1
# 0 17 1
# 0 20 1

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88_2_35963 Dupes Run TOTOPOL

CIF file