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CIF file

# This CIF file was created by TO_anneal version 1.007

data_46_1_6_bgbmin.cif
# energy = 0.013292
#FD = 22.70 T-atoms/1000 Angstroms^3

_cell_length_a           5.2626
_cell_length_b           6.8586
_cell_length_c           4.8813
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25000 0.37565 0.00000
O O_11_1 0.00000 0.00000 0.42088
O O_11_2 0.25000 0.32562 0.32504

_iza_sc_Energy_eV_TO2 = 0.013292

_iza_sc_FrameworkDensity = 22.703294

_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

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

#MMJT_TO_anneal_parms 7 5.262597653 6.858573587 4.881318449 0.375652990 0.420878729 0.325624909 0.325039244 0.013291719
# Graph Descriptor
# 46
# 1
# 4 
# 2
# 0 4 0
# 0 6 0

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46_1_6 Dupes Run TOTOPOL

CIF file