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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_645871_bgbmin.cif
# energy = 0.137107
#FD = 19.52 T-atoms/1000 Angstroms^3

_cell_length_a           5.2527
_cell_length_b           5.2527
_cell_length_c           22.2859
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.50000 0.08325
O O_11_1 0.00000 0.75000 0.12500
O O_12_1 0.24919 0.50000 0.04177
Si Si2 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.137107

_iza_sc_FrameworkDensity = 19.515540

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 7 5.252728678 22.285928121 0.083249291 0.000003652 0.249194976 0.499997017 0.041772908 0.137106606
# Graph Descriptor
# 98
# 2
# 2 13 
# 2
# 0 9 0
# 0 0 1

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98_2_645871 Dupes Run TOTOPOL

CIF file