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CIF file

# This CIF file was created by TO_anneal version 1.009

data_124_2_20150_bgbmin.cif
# energy = 0.561234
#FD = 25.14 T-atoms/1000 Angstroms^3

_cell_length_a           8.3906
_cell_length_b           8.3906
_cell_length_c           18.0803
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m c c'
_symmetry_Int_Tables_number 124

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10617 0.22467 0.16732
O O_11_1 0.20466 0.07674 0.13240
O O_11_2 0.15905 0.15905 0.25000
O O_12_1 0.15300 0.41771 0.15123
Si Si2 0.49996 0.23857 0.07873
O O_22_1 0.35349 0.35340 0.08048
O O_22_2 0.49999 0.14749 0.00000

_iza_sc_Energy_eV_TO2 = 0.561234

_iza_sc_FrameworkDensity = 25.139839

_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 8.390564100 18.080280632 0.106168436 0.224666271 0.167319228 0.499961428 0.238570619 0.078728107 0.204656111 0.076744722 0.132402231 0.159045794 0.153003183 0.417713844 0.151225154 0.353489318 0.353398666 0.080476423 0.499991822 0.147493581 0.561233699
# Graph Descriptor
# 124
# 2
# 0 0 
# 5
# 0 5 0
# 0 13 0
# 0 8 1
# 1 6 1
# 1 22 1

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124_2_20150 Dupes Run TOTOPOL

CIF file