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CIF file

# This CIF file was created by TO_anneal version 1.007

data_12_1_10_bgbmin.cif
# energy = 0.052231
#FD = 19.36 T-atoms/1000 Angstroms^3

_cell_length_a           9.1280
_cell_length_b           5.2577
_cell_length_c           5.2762
_cell_angle_alpha        90.0000
_cell_angle_beta         125.3108
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/m'
_symmetry_Int_Tables_number 12

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12522 0.00000 0.37522
O O_11_1 0.00000 0.00000 1.00000
O O_11_2 0.00000 0.00000 0.50000
O O_11_3 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.052231

_iza_sc_FrameworkDensity = 19.358375

_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 6 9.127967770 5.257651238 5.276182175 2.187085943 0.125219835 0.375219065 0.052231271
# Graph Descriptor
# 12
# 1
# 16 
# 3
# 0 3 0
# 0 4 0
# 0 16 0

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12_1_10 Dupes Run TOTOPOL

CIF file