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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160_2_3_bgbmin.cif
# energy = 0.646221
#FD = 23.88 T-atoms/1000 Angstroms^3

_cell_length_a           16.2436
_cell_length_b           16.2436
_cell_length_c           6.5983
_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 160

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43042 0.38875 0.00000
O O_11_1 0.36687 0.42115 0.15484
O O_11_2 0.18102 0.36204 0.23017
O O_12_1 0.47890 0.35041 0.14207
Si Si2 0.38884 0.29140 0.28350
O O_22_1 0.28426 0.24705 0.14638
O O_22_2 0.39750 0.19875 0.33319

_iza_sc_Energy_eV_TO2 = 0.646221

_iza_sc_FrameworkDensity = 23.876868

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546 
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 20 16.243576175 6.598287093 0.430421513 0.388751434 0.388836193 0.291403243 0.283501953 0.366865406 0.421146892 0.154836562 0.362040502 0.230166196 0.478898847 0.350406558 0.142073674 0.284255173 0.247047085 0.146377571 0.198748176 0.333193056 0.646220995
# Graph Descriptor
# 160
# 2
# 0 0 
# 5
# 0 10 0
# 0 22 0
# 0 0 1
# 1 10 1
# 1 33 1

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160_2_3 Dupes Run TOTOPOL

CIF file