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CIF file

# This CIF file was created by TO_anneal version 1.007

data_111_1_18_bgbmin.cif
# energy = 3.822464
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.7028
_cell_length_b           9.7028
_cell_length_c           2.5497
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08300 0.33626 0.48899
O O_11_1 0.00000 0.43536 1.00000
O O_11_2 0.00000 0.21419 1.00000
O O_11_3 0.18786 0.50000 0.50000
O O_11_4 0.22945 0.22945 0.35429

_iza_sc_Energy_eV_TO2 = 3.822464

_iza_sc_FrameworkDensity = 33.327364

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8

#MMJT_TO_anneal_parms 10 9.702771640 2.549748838 0.083000890 0.336263707 0.488988975 0.435355047 0.214189954 0.187863381 0.229453755 0.354289020 3.822464054
# Graph Descriptor
# 111
# 1
# 0 
# 4
# 0 24 0
# 0 26 0
# 0 34 0
# 0 42 0

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111_1_18 Dupes Run TOTOPOL

CIF file