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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_37_bgbmin.cif
# energy = 0.118202
#FD = 24.21 T-atoms/1000 Angstroms^3

_cell_length_a           8.6250
_cell_length_b           8.2313
_cell_length_c           10.5294
_cell_angle_alpha        90.0000
_cell_angle_beta         26.2286
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_Int_Tables_number 15

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25048 0.16076 0.18971
O O_11_1 0.00000 0.15839 0.25000
O O_11_2 0.00000 0.50000 0.50000
O O_11_3 0.50000 0.32134 0.50000

_iza_sc_Energy_eV_TO2 = 0.118202

_iza_sc_FrameworkDensity = 24.214862

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 11 8.625011844 8.231284299 10.529413986 0.457775122 0.250479037 0.160757943 0.189712822 0.158386300 0.499999993 0.321344593 0.499999985 0.118202083
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 5 0
# 0 13 0
# 0 24 0

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15_1_37 Dupes Run TOTOPOL

CIF file