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CIF file

# This CIF file was created by TO_anneal version 1.009

data_161_2_17_bgbmin.cif
# energy = 0.980370
#FD = 22.76 T-atoms/1000 Angstroms^3

_cell_length_a           10.0816
_cell_length_b           10.0816
_cell_length_c           17.9660
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.16011 0.15881 0.00000
O O_11_1 0.00277 0.16067 0.00002
O O_12_1 0.33243 0.29873 0.00555
O O_12_2 0.11239 0.17202 0.08561
Si Si2 0.49704 0.29935 0.00004
O O_22_1 0.53449 0.17442 0.03348

_iza_sc_Energy_eV_TO2 = 0.980370

_iza_sc_FrameworkDensity = 22.764761

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489 
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 19 10.081578798 17.966011852 0.160114757 0.158809127 0.497039333 0.299345760 0.000044236 0.002770967 0.160667865 0.000015015 0.332434236 0.298725952 0.005553097 0.112392846 0.172024434 0.085609837 0.534488385 0.174417179 0.033481465 0.980370166
# Graph Descriptor
# 161
# 2
# 0 0 
# 4
# 0 1 0
# 0 0 1
# 0 9 1
# 1 2 1

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161_2_17 Dupes Run TOTOPOL

CIF file