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CIF file

# This CIF file was created by TO_anneal version 1.006

data_125_2_991_bgbmin.cif
# energy = 0.013383
#FD = 16.64 T-atoms/1000 Angstroms^3

_cell_length_a           14.0939
_cell_length_b           14.0939
_cell_length_c           9.6802
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n b m:1'
_symmetry_Int_Tables_number 125

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.15148 0.00003 0.16619
O O_11_1 0.09396 0.09400 0.21444
O O_11_2 0.00000 0.16231 0.00000
O O_12_1 0.25555 0.00001 0.23515
Si Si2 0.34222 0.00003 0.34374
O O_22_1 0.00000 0.30084 0.50000
O O_22_2 0.40603 0.09397 0.31941
O O_22_3 0.09385 0.40615 0.31938

_iza_sc_Energy_eV_TO2 = 0.013383

_iza_sc_FrameworkDensity = 16.641917

_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 20 14.093905033 9.680191692 0.151479219 0.000029328 0.166185495 0.342222966 0.000026470 0.343743024 0.093961062 0.093997001 0.214439147 0.162306039 0.255549676 0.000006793 0.235152819 0.300836841 0.093973371 0.319409596 0.406152559 0.319381160 0.013382573
# Graph Descriptor
# 125
# 2
# 0 0 
# 6
# 0 4 0
# 0 12 0
# 0 0 1
# 1 13 1
# 1 42 1
# 1 43 1

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125_2_991 Dupes Run TOTOPOL

CIF file