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CIF file

# This CIF file was created by TO_anneal version 1.009

data_12_2_34931_bgbmin.cif
# energy = 0.283733
#FD = 19.89 T-atoms/1000 Angstroms^3

_cell_length_a           10.7059
_cell_length_b           14.3681
_cell_length_c           5.0505
_cell_angle_alpha        90.0000
_cell_angle_beta         129.0502
_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 0.18800
O O_11_1 0.00000 0.18414 1.00000
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 0.09206 0.36790
Si Si2 0.38110 0.00000 0.57408
O O_22_1 0.50000 0.00000 0.50000
O O_22_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.283733

_iza_sc_FrameworkDensity = 19.889665

_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 10.705911746 14.368082715 5.050531755 2.252350858 0.190729453 0.190409518 0.187999950 0.381101938 0.574081614 0.184143566 0.276079368 0.092055122 0.367898475 0.283733074
# Graph Descriptor
# 12
# 2
# 0 16 
# 6
# 0 3 0
# 0 15 0
# 0 16 0
# 0 0 1
# 1 7 1
# 1 8 1

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12_2_34931 Dupes Run TOTOPOL

CIF file