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CIF file

# This CIF file was created by TO_anneal version 1.009

data_89_2_654085_bgbmin.cif
# energy = 0.426099
#FD = 25.51 T-atoms/1000 Angstroms^3

_cell_length_a           11.9008
_cell_length_b           11.9008
_cell_length_c           4.4277
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4 2 2'
_symmetry_Int_Tables_number 89

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10811 0.22868 0.21676
O O_11_1 0.19924 0.00000 0.00000
O O_11_2 0.20653 0.20653 0.00000
O O_11_3 0.13952 0.13952 0.50000
O O_12_1 0.13306 0.36696 0.24998
Si Si2 0.27133 0.39188 0.28325
O O_22_1 0.50000 0.30079 0.50000
O O_22_2 0.36047 0.36047 0.00000
O O_22_3 0.29345 0.29345 0.50000

_iza_sc_Energy_eV_TO2 = 0.426099

_iza_sc_FrameworkDensity = 25.514644

_iza_sc_avgTD10 = 1115.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 67 103 143 186 239 302 363 432 514 598 683 
1 4 10 21 39 67 103 143 186 239 302 363 432 514 598 683

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{52}
4.6.4.6.6.12_{52}

#MMJT_TO_anneal_parms 17 11.900768578 4.427723119 0.108113378 0.228680559 0.216756550 0.271326779 0.391877614 0.283248271 0.199238581 0.206525915 0.139520537 0.133059000 0.366962168 0.249978008 0.300793544 0.360470034 0.293452462 0.426099378
# Graph Descriptor
# 89
# 2
# 0 0 
# 7
# 0 9 0
# 0 17 0
# 0 18 0
# 0 0 1
# 1 16 1
# 1 17 1
# 1 18 1

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89_2_654085 Dupes Run TOTOPOL

CIF file