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CIF file

# This CIF file was created by TO_anneal version 1.007

data_22_1_8_bgbmin.cif
# energy = 0.283768
#FD = 22.21 T-atoms/1000 Angstroms^3

_cell_length_a           8.5124
_cell_length_b           11.0883
_cell_length_c           7.6319
_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 0.06397 0.11819 0.29863
O O_11_1 0.00000 0.00000 0.19168
O O_11_2 0.00000 0.11170 0.50000
O O_11_3 0.25000 0.12113 0.25000
O O_11_4 0.00000 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.283768

_iza_sc_FrameworkDensity = 22.211196

_iza_sc_avgTD10 = 1039.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 44 68 98 132 172 218 268 324 386 452 524 602

loop_
_iza_sc_VertexSymbols
4.4.8_{5}.8_{7}.8_{8}.8_{8}

#MMJT_TO_anneal_parms 10 8.512421100 11.088288368 7.631860526 0.063969243 0.118186077 0.298625079 0.191683733 0.111699181 0.121133851 0.000000002 0.283767730
# Graph Descriptor
# 22
# 1
# 0 
# 4
# 0 3 0
# 0 14 0
# 0 16 0
# 0 21 0

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22_1_8 Dupes Run TOTOPOL

CIF file