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CIF file

# This CIF file was created by TO_anneal version 1.007

data_192_1_44_bgbmin.cif
# energy = 0.015207
#FD = 16.86 T-atoms/1000 Angstroms^3

_cell_length_a           13.8115
_cell_length_b           13.8115
_cell_length_c           8.6185
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m c c'
_symmetry_Int_Tables_number 192

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45862 0.12526 0.18745
O O_11_1 0.37569 0.37569 0.25000
O O_11_2 0.58433 0.41567 0.25000
O O_11_3 0.41524 0.20762 0.25000
O O_11_4 0.45858 0.12520 0.00000

_iza_sc_Energy_eV_TO2 = 0.015207

_iza_sc_FrameworkDensity = 16.856577

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{3}

#MMJT_TO_anneal_parms 10 13.811484300 8.618476805 0.458618000 0.125263265 0.187447921 0.375694849 0.415673629 0.207620504 0.458578289 0.125198917 0.015207209
# Graph Descriptor
# 192
# 1
# 0 
# 4
# 0 11 0
# 0 18 0
# 0 19 0
# 0 25 0

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192_1_44 Dupes Run TOTOPOL

CIF file