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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161_1_19_bgbmin.cif
# energy = 0.168888
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           8.4389
_cell_length_b           8.4389
_cell_length_c           8.7558
_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 0.04292 0.32865 0.00000
O O_11_1 0.01614 0.50807 0.01559
O O_11_2 0.16272 0.33930 0.15384

_iza_sc_Energy_eV_TO2 = 0.168888

_iza_sc_FrameworkDensity = 33.333331

_iza_sc_avgTD10 = 1169.000

loop_
_iza_sc_CoordinationSequence
1 4 12 28 50 76 110 148 194 244 302 364 434 508 590 676

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.8_{2}.8_{2}

#MMJT_TO_anneal_parms 10 8.438864142 8.755786576 0.042919787 0.328654197 0.016144453 0.508072207 0.015589111 0.162723710 0.339297869 0.153839249 0.168888339
# Graph Descriptor
# 161
# 1
# 0 
# 2
# 0 7 0
# 0 16 0

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161_1_19 Dupes Run TOTOPOL

CIF file