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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_63_bgbmin.cif
# energy = 3.509274
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.1921
_cell_length_b           9.1921
_cell_length_c           4.9197
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35457 0.01816 0.34692
O O_11_1 0.50000 0.50000 0.24049
O O_11_2 0.30648 0.30648 0.00000
O O_11_3 0.32053 0.16026 0.50000
O O_11_4 0.57137 0.42863 0.50000

_iza_sc_Energy_eV_TO2 = 3.509274

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1367.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 70 109 171 254 313 370 459 561 651 752 869

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 9.192147772 4.919691631 0.354569328 0.018164290 0.346923304 0.240489865 0.306480267 0.160264923 0.428633296 3.509273599
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 6 0
# 0 12 0
# 0 21 0
# 0 27 0

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177_1_63 Dupes Run TOTOPOL

CIF file