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CIF file

# This CIF file was created by TO_anneal version 1.009

data_15_2_199958_bgbmin.cif
# energy = 0.775915
#FD = 20.44 T-atoms/1000 Angstroms^3

_cell_length_a           13.3600
_cell_length_b           8.6524
_cell_length_c           16.4947
_cell_angle_alpha        90.0000
_cell_angle_beta         17.9359
_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 0.00005 0.18663 0.00003
O O_11_1 0.50000 0.50000 0.50000
O O_11_2 0.13639 0.24953 0.30646
O O_12_1 0.25577 0.24109 0.37172
Si Si2 0.50000 0.16698 0.25000
O O_22_1 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.775915

_iza_sc_FrameworkDensity = 20.436680

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 14 13.359957181 8.652409545 16.494675252 0.313041137 0.000054797 0.186631292 0.000027937 0.166975921 0.136391518 0.249528159 0.306462890 0.255765889 0.241093772 0.371718756 0.775914553
# Graph Descriptor
# 15
# 2
# 0 2 
# 4
# 0 9 0
# 0 24 0
# 0 5 1
# 1 18 1

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15_2_199958 Dupes Run TOTOPOL

CIF file