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CIF file

# This CIF file was created by TO_anneal version 1.007

data_9_1_2_bgbmin.cif
# energy = 0.013335
#FD = 22.64 T-atoms/1000 Angstroms^3

_cell_length_a           7.1848
_cell_length_b           6.8728
_cell_length_c           4.8879
_cell_angle_alpha        90.0000
_cell_angle_beta         47.0616
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.12558 0.00000
O O_11_1 0.00011 0.07488 0.32427
O O_11_2 0.25028 0.24988 0.67136

_iza_sc_Energy_eV_TO2 = 0.013335

_iza_sc_FrameworkDensity = 22.637472

_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 11 7.184771779 6.872833045 4.887882649 0.821380172 0.125581518 0.000112284 0.074884637 0.324269459 0.250277251 0.249882093 0.671362468 0.013335246
# Graph Descriptor
# 9
# 1
# 0 
# 2
# 0 9 0
# 0 16 0

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9_1_2 Dupes Run TOTOPOL

CIF file