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CIF file

# This CIF file was created by TO_anneal version 1.007

data_98_1_197_bgbmin.cif
# energy = 2.890216
#FD = 26.77 T-atoms/1000 Angstroms^3

_cell_length_a           6.1320
_cell_length_b           6.1320
_cell_length_c           7.9478
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04690 0.75000 0.12500
O O_11_1 0.13604 0.13604 0.00000
O O_11_2 0.26995 0.73005 0.00000

_iza_sc_Energy_eV_TO2 = 2.890216

_iza_sc_FrameworkDensity = 26.769402

_iza_sc_avgTD10 = 1127.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 72 104 144 188 240 296 360 428 504 584 672

loop_
_iza_sc_VertexSymbols
4.4.8_{4}.8_{4}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 5 6.131989614 7.947828787 0.046898966 0.136041668 0.730045558 2.890216195
# Graph Descriptor
# 98
# 1
# 8 
# 2
# 0 18 0
# 0 22 0

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98_1_197 Dupes Run TOTOPOL

CIF file