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CIF file

# This CIF file was created by TO_anneal version 1.007

data_111_1_5_bgbmin.cif
# energy = 3.141640
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.7571
_cell_length_b           6.7571
_cell_length_c           5.2564
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20092 0.44845 0.18700
O O_11_1 0.00000 0.50000 0.27007
O O_11_2 0.00000 0.32768 1.00000
O O_11_3 0.21928 0.50000 0.50000
O O_11_4 0.34561 0.34561 0.88520

_iza_sc_Energy_eV_TO2 = 3.141640

_iza_sc_FrameworkDensity = 33.333326

_iza_sc_avgTD10 = 1241.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 76 114 158 208 266 334 408 486 574 672 774

loop_
_iza_sc_VertexSymbols
4.8_{7}.4.8_{7}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 10 6.757103276 5.256421951 0.200918389 0.448445361 0.186999256 0.270071471 0.327680878 0.219277280 0.345612297 0.885202493 3.141640088
# Graph Descriptor
# 111
# 1
# 0 
# 4
# 0 6 0
# 0 24 0
# 0 34 0
# 0 39 0

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111_1_5 Dupes Run TOTOPOL

CIF file