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CIF file

# This CIF file was created by TO_anneal version 1.007

data_22_1_27_bgbmin.cif
# energy = 2.140657
#FD = 26.57 T-atoms/1000 Angstroms^3

_cell_length_a           9.9792
_cell_length_b           9.9788
_cell_length_c           6.0480
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09122 0.09123 0.29948
O O_11_1 0.00000 0.14882 0.50000
O O_11_2 0.25000 0.10260 0.25000
O O_11_3 0.14876 0.00000 0.50000
O O_11_4 0.10260 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 2.140657

_iza_sc_FrameworkDensity = 26.566260

_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 10 9.979228278 9.978800414 6.048034625 0.091224016 0.091234084 0.299480380 0.148817017 0.102599848 0.148759186 0.102596740 2.140656854
# Graph Descriptor
# 22
# 1
# 0 
# 4
# 0 14 0
# 0 16 0
# 0 19 0
# 0 21 0

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22_1_27 Dupes Run TOTOPOL

CIF file