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CIF file

# This CIF file was created by TO_anneal version 1.007

data_176_1_11_bgbmin.cif
# energy = 4.661571
#FD = 23.06 T-atoms/1000 Angstroms^3

_cell_length_a           7.8703
_cell_length_b           7.8703
_cell_length_c           4.8514
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11191 0.45258 0.25000
O O_11_1 0.25883 0.62941 0.25000
O O_11_2 0.50000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 4.661571

_iza_sc_FrameworkDensity = 23.055131

_iza_sc_avgTD10 = 869.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 58 82 108 144 186 222 268 330 386 430 500

loop_
_iza_sc_VertexSymbols
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 6 7.870335751 4.851393524 0.111913959 0.452575211 0.258827764 0.629413859 4.661571135
# Graph Descriptor
# 176
# 1
# 8 
# 2
# 0 3 0
# 0 8 0

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176_1_11 Dupes Run TOTOPOL

CIF file