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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_191_bgbmin.cif
# energy = 1.545166
#FD = 28.37 T-atoms/1000 Angstroms^3

_cell_length_a           5.3575
_cell_length_b           5.3575
_cell_length_c           9.8247
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.29817 0.27090 0.09528
O O_11_1 0.50000 0.50000 0.12391
O O_11_2 0.28174 1.00000 0.00000
O O_11_3 0.21366 0.50000 0.00000
O O_11_4 0.20385 0.20385 0.25000

_iza_sc_Energy_eV_TO2 = 1.545166

_iza_sc_FrameworkDensity = 28.369167

_iza_sc_avgTD10 = 1335.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 80 125 173 229 290 359 437 522 613 709 814

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.10_{4}.6_{2}.10_{4}

#MMJT_TO_anneal_parms 9 5.357485647 9.824746916 0.298165373 0.270903789 0.095277761 0.123914165 0.281738700 0.213660310 0.203845102 1.545166359
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 7 0
# 0 15 0
# 0 16 0
# 0 18 0

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93_1_191 Dupes Run TOTOPOL

CIF file