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CIF file

# This CIF file was created by TO_anneal version 1.007

data_13_1_31_bgbmin.cif
# energy = 0.358333
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           3.9080
_cell_length_b           3.9285
_cell_length_c           5.5450
_cell_angle_alpha        90.0000
_cell_angle_beta         135.1869
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.25088 0.25000
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.358333

_iza_sc_FrameworkDensity = 33.333332

_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 5 3.907987620 3.928523706 5.545044776 2.359456610 0.250879676 0.358333439
# Graph Descriptor
# 13
# 1
# 2 
# 2
# 0 9 0
# 0 17 0

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13_1_31 Dupes Run TOTOPOL

CIF file