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CIF file

# This CIF file was created by TO_anneal version 1.007

data_15_1_40_bgbmin.cif
# energy = 0.056736
#FD = 25.43 T-atoms/1000 Angstroms^3

_cell_length_a           14.5182
_cell_length_b           4.5820
_cell_length_c           9.1806
_cell_angle_alpha        90.0000
_cell_angle_beta         148.9898
_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 0.18469 0.18893 0.24654
O O_11_1 0.33623 0.00000 0.36768
O O_11_2 0.50000 0.50000 0.50000
O O_11_3 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.056736

_iza_sc_FrameworkDensity = 25.426484

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 14.518212152 4.581955299 9.180601512 2.600361767 0.184688695 0.188932575 0.246537361 0.336230019 0.000000001 0.367680430 0.056736052
# Graph Descriptor
# 15
# 1
# 0 
# 3
# 0 7 0
# 0 9 0
# 0 18 0

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15_1_40 Dupes Run TOTOPOL

CIF file