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CIF file

# This CIF file was created by TO_anneal version 1.009

data_166_2_31_bgbmin.cif
# energy = 0.845854
#FD = 29.74 T-atoms/1000 Angstroms^3

_cell_length_a           14.3318
_cell_length_b           14.3318
_cell_length_c           13.6120
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21443 0.22717 0.11144
O O_11_1 0.18296 0.18296 0.00000
O O_11_2 0.33333 0.25403 0.16667
O O_11_3 0.09855 0.19710 0.16667
O O_12_1 0.25198 0.33290 0.08316
Si Si2 0.32046 0.43901 0.05520
O O_22_1 0.41281 0.41281 0.00000
O O_22_2 0.33333 0.48299 0.16667
O O_22_3 0.23475 0.46950 0.00008

_iza_sc_Energy_eV_TO2 = 0.845854

_iza_sc_FrameworkDensity = 29.735767

_iza_sc_avgTD10 = 864.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529 
1 4 9 18 32 52 80 111 143 183 231 280 332 394 462 529

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 19 14.331772446 13.612030629 0.214428539 0.227165644 0.111439555 0.320462523 0.439011199 0.055195687 0.182956928 0.254025077 0.197103269 0.166666027 0.251976777 0.332897097 0.083156778 0.412810753 0.482985173 0.469496404 0.000077509 0.845853818
# Graph Descriptor
# 166
# 2
# 0 0 
# 7
# 0 7 0
# 0 20 0
# 0 35 0
# 0 0 1
# 1 7 1
# 1 20 1
# 1 35 1

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166_2_31 Dupes Run TOTOPOL

CIF file