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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160_2_5_bgbmin.cif
# energy = 0.747604
#FD = 26.91 T-atoms/1000 Angstroms^3

_cell_length_a           15.5555
_cell_length_b           15.5555
_cell_length_c           6.3848
_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 0.43946 0.37400 0.00000
O O_11_1 0.39125 0.42709 0.16595
O O_11_2 0.21099 0.42198 0.22497
O O_12_1 0.48118 0.33354 0.18087
Si Si2 0.22726 0.26746 0.02938
O O_22_1 0.29658 0.23918 0.20035
O O_22_2 0.12185 0.24370 0.13523

_iza_sc_Energy_eV_TO2 = 0.747604

_iza_sc_FrameworkDensity = 26.906360

_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 15.555481676 6.384839700 0.439456218 0.374003212 0.227262808 0.267464208 0.029376188 0.391248136 0.427089856 0.165952458 0.421981409 0.224967325 0.481182750 0.333541037 0.180865674 0.296575994 0.239179353 0.200345320 0.243696107 0.135227920 0.747604158
# Graph Descriptor
# 160
# 2
# 0 0 
# 5
# 0 10 0
# 0 22 0
# 0 10 1
# 1 10 1
# 1 27 1

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160_2_5 Dupes Run TOTOPOL

CIF file