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CIF file

# This CIF file was created by TO_anneal version 1.009

data_161_2_407_bgbmin.cif
# energy = 0.855449
#FD = 16.98 T-atoms/1000 Angstroms^3

_cell_length_a           8.9586
_cell_length_b           8.9586
_cell_length_c           30.5083
_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 0.18614 0.00163 0.00000
O O_11_1 0.16356 0.16462 0.00103
O O_12_1 0.06769 0.30483 0.04306
O O_12_2 0.25433 0.36413 0.12210
Si Si2 0.22120 0.44373 0.07602
O O_22_1 0.14481 0.57240 0.06935

_iza_sc_Energy_eV_TO2 = 0.855449

_iza_sc_FrameworkDensity = 16.977627

_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 8.958558512 30.508342091 0.186139475 0.001632660 0.221202289 0.443730209 0.076024205 0.163560914 0.164624464 0.001027378 0.067693874 0.304834356 0.043061410 0.254325142 0.364127674 0.122099692 0.144814061 0.572395129 0.069349680 0.855448578
# Graph Descriptor
# 161
# 2
# 0 0 
# 4
# 0 1 0
# 0 4 1
# 0 7 1
# 1 3 1

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161_2_407 Dupes Run TOTOPOL

CIF file