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CIF file

# This CIF file was created by TO_anneal version 1.009

data_109_2_42_bgbmin.cif
# energy = 0.026975
#FD = 18.08 T-atoms/1000 Angstroms^3

_cell_length_a           7.1000
_cell_length_b           7.1000
_cell_length_c           17.5535
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 m d'
_symmetry_Int_Tables_number 109

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22900 0.50000 0.00000
O O_11_1 0.50000 0.50000 0.25000
O O_12_1 0.30973 0.31548 0.04300
O O_12_2 0.50000 0.19818 0.16306
Si Si2 0.50000 0.21058 0.07133
O O_22_1 0.50000 0.00000 0.03659

_iza_sc_Energy_eV_TO2 = 0.026975

_iza_sc_FrameworkDensity = 18.081725

_iza_sc_avgTD10 = 1033.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599 
1 4 11 23 44 67 95 134 168 215 271 320 380 454 520 599

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8_{2}.5.8_{2}
4.5_{2}.5.8_{2}.5.8_{2}

#MMJT_TO_anneal_parms 12 7.099999326 17.553490888 0.229000863 0.210577680 0.071328209 0.249999888 0.309725932 0.315478433 0.043003326 0.198177756 0.163060720 0.036590689 0.026974561
# Graph Descriptor
# 109
# 2
# 6 8 
# 4
# 0 2 0
# 0 0 1
# 0 9 1
# 1 3 1

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109_2_42 Dupes Run TOTOPOL

CIF file