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CIF file

# This CIF file was created by TO_anneal version 1.009

data_105_2_14_bgbmin.cif
# energy = 0.319274
#FD = 21.77 T-atoms/1000 Angstroms^3

_cell_length_a           10.5300
_cell_length_b           10.5300
_cell_length_c           6.6281
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 m c'
_symmetry_Int_Tables_number 105

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35809 0.14190 0.00000
O O_11_1 0.00000 0.31415 0.43543
O O_11_2 0.18579 0.50000 0.43538
O O_12_1 0.24998 0.24999 0.00001
O O_12_2 0.37093 0.12908 0.25000
Si Si2 0.14192 0.35812 0.00000
O O_22_1 0.18591 0.50000 0.06457
O O_22_2 0.00000 0.31429 0.06461

_iza_sc_Energy_eV_TO2 = 0.319274

_iza_sc_FrameworkDensity = 21.770659

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 21 10.530045997 6.628081981 0.358094299 0.141901633 0.141917679 0.358123492 0.000000079 0.314150820 0.435430711 0.185790704 0.435383356 0.249978602 0.249987160 0.000008866 0.370926535 0.129077644 0.250000041 0.185906516 0.064569171 0.314286097 0.064608353 0.319273895
# Graph Descriptor
# 105
# 2
# 0 0 
# 6
# 0 13 0
# 0 16 0
# 0 0 1
# 0 25 1
# 1 14 1
# 1 15 1

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105_2_14 Dupes Run TOTOPOL

CIF file