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CIF file

# This CIF file was created by TO_anneal version 1.007

data_171_1_22_bgbmin.cif
# energy = 4.875868
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.5672
_cell_length_b           5.5672
_cell_length_c           6.7066
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62'
_symmetry_Int_Tables_number 171

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36854 0.00017 0.00000
O O_11_1 0.51517 0.22082 0.16363
O O_11_2 0.75294 0.75270 0.09805

_iza_sc_Energy_eV_TO2 = 4.875868

_iza_sc_FrameworkDensity = 33.330098

_iza_sc_avgTD10 = 1371.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 51 84 123 176 232 294 372 452 538 640 744 854

loop_
_iza_sc_VertexSymbols
4.4.8_{2}.8_{2}.8_{8}.10_{12}

#MMJT_TO_anneal_parms 10 5.567239435 6.706628262 0.368544975 0.000174380 0.515165300 0.220821260 0.163625965 0.752937362 0.752703141 0.098052706 4.875867883
# Graph Descriptor
# 171
# 1
# 0 
# 2
# 0 8 0
# 0 27 0

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171_1_22 Dupes Run TOTOPOL

CIF file