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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_213_bgbmin.cif
# energy = 4.140564
#FD = 32.94 T-atoms/1000 Angstroms^3

_cell_length_a           5.1182
_cell_length_b           5.1182
_cell_length_c           16.0584
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23705 0.00069 0.10980
O O_11_1 0.50000 0.00000 0.14635
O O_11_2 0.25065 0.00000 0.00000
O O_11_3 0.00163 0.00082 0.16667
O O_11_4 0.84748 0.42374 0.16667

_iza_sc_Energy_eV_TO2 = 4.140564

_iza_sc_FrameworkDensity = 32.938802

_iza_sc_avgTD10 = 1258.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 67 107 155 215 284 362 449 545 649 761 882

loop_
_iza_sc_VertexSymbols
4.10.4.10_{2}.4.10_{2}

#MMJT_TO_anneal_parms 9 5.118241198 16.058364610 0.237054004 0.000691972 0.109801974 0.146352356 0.250648181 0.000817073 0.423738011 4.140564291
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 8 0
# 0 13 0
# 0 32 0
# 0 34 0

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180_1_213 Dupes Run TOTOPOL

CIF file