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CIF file

# This CIF file was created by TO_anneal version 1.009

data_70_2_789898_bgbmin.cif
# energy = 0.013628
#FD = 16.13 T-atoms/1000 Angstroms^3

_cell_length_a           19.6415
_cell_length_b           19.6406
_cell_length_c           6.4297
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d d d:1'
_symmetry_Int_Tables_number 70

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06685 0.06685 0.61981
O O_11_1 0.00000 0.09544 0.50000
O O_11_2 0.09543 0.00000 0.50000
O O_11_3 0.12500 0.12500 0.62500
O O_12_1 0.04795 0.04795 0.85687
Si Si2 0.00000 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.013628

_iza_sc_FrameworkDensity = 16.126451

_iza_sc_avgTD10 = 834.200

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 78 106 139 179 213 266 318 366 439 501 
1 4 8 18 36 56 66 116 140 154 232 264 294 392 432 478

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4_{2}.8_{4}
4_{2}.4_{2}.8_{4}.8_{4}.8_{4}.8_{4}

#MMJT_TO_anneal_parms 11 19.641481185 19.640630031 6.429712437 0.066845298 0.066849515 0.619810733 0.095436920 0.095425635 0.047946481 0.047949923 0.856872107 0.013628319
# Graph Descriptor
# 70
# 2
# 0 12 
# 4
# 0 9 0
# 0 12 0
# 0 17 0
# 0 1 1

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70_2_789898 Dupes Run TOTOPOL

CIF file