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CIF file

# This CIF file was created by TO_anneal version 1.007

data_215_1_5_bgbmin.cif
# energy = 0.000144
#FD = 19.15 T-atoms/1000 Angstroms^3

_cell_length_a           8.5568
_cell_length_b           8.5568
_cell_length_c           8.5568
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 3 m'
_symmetry_Int_Tables_number 215

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.25000 0.00000
O O_11_1 0.35939 0.35939 0.06461
O O_11_2 0.56461 0.14061 0.14061

_iza_sc_Energy_eV_TO2 = 0.000144

_iza_sc_FrameworkDensity = 19.153462

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6

#MMJT_TO_anneal_parms 6 8.556798804 0.250000459 0.359394560 0.064605404 0.564605047 0.140605333 0.000143723
# Graph Descriptor
# 215
# 1
# 2 
# 2
# 0 52 0
# 0 70 0

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215_1_5 Dupes Run TOTOPOL

CIF file