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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_36813_bgbmin.cif
# energy = 0.283733
#FD = 19.89 T-atoms/1000 Angstroms^3

_cell_length_a           8.9665
_cell_length_b           14.3683
_cell_length_c           5.0503
_cell_angle_alpha        90.0000
_cell_angle_beta         68.0184
_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 0.19073 0.19041 0.30653
O O_11_1 0.00000 0.18415 0.50000
O O_11_2 0.25000 0.25000 1.00000
O O_11_3 0.25000 0.25000 0.50000
O O_12_1 0.27608 0.09205 0.31574
Si Si2 0.38110 0.00000 0.31188
O O_22_1 0.50000 0.00000 1.00000
O O_22_2 0.50000 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.283733

_iza_sc_FrameworkDensity = 19.889117

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619 
1 4 12 25 44 69 100 135 176 223 276 333 396 465 540 619

loop_
_iza_sc_VertexSymbols
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}
6.6_{2}.6_{2}.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 13 8.966465684 14.368256726 5.050311565 1.187145181 0.190727973 0.190407250 0.306528607 0.381102995 0.311880653 0.184150795 0.276078883 0.092052261 0.315744743 0.283733053
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 4 0
# 0 15 0
# 0 16 0
# 0 0 1
# 1 6 1
# 1 7 1

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12_2_36813 Dupes Run TOTOPOL

CIF file