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CIF file

# This CIF file was created by TO_anneal version 1.007

data_144_1_30_bgbmin.cif
# energy = 0.000126
#FD = 27.66 T-atoms/1000 Angstroms^3

_cell_length_a           4.8929
_cell_length_b           4.8929
_cell_length_c           5.2315
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31'
_symmetry_Int_Tables_number 144

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.87350 0.20682 0.00000
O O_11_1 0.92172 0.54116 0.10161
O O_11_2 0.74498 0.95280 0.23173

_iza_sc_Energy_eV_TO2 = 0.000126

_iza_sc_FrameworkDensity = 27.658111

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 10 4.892947650 5.231508932 0.873496121 0.206818870 0.921718039 0.541160406 0.101609186 0.744978178 0.952795497 0.231733261 0.000125873
# Graph Descriptor
# 144
# 1
# 0 
# 2
# 0 12 0
# 0 15 0

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144_1_30 Dupes Run TOTOPOL

CIF file