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CIF file

# This CIF file was created by TO_anneal version 1.007

data_227_1_2_bgbmin.cif
# energy = 0.001027
#FD = 13.32 T-atoms/1000 Angstroms^3

_cell_length_a           24.3382
_cell_length_b           24.3382
_cell_length_c           24.3382
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'F d -3 m:1'
_symmetry_Int_Tables_number 227

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.32328 0.08827 -0.00079
O O_11_1 0.27196 0.12500 -0.02196
O O_11_2 0.22870 0.12173 -0.12173
O O_11_3 0.34622 0.05104 -0.05104
O O_11_4 0.30290 0.04870 0.04870

_iza_sc_Energy_eV_TO2 = 0.001027

_iza_sc_FrameworkDensity = 13.317840

_iza_sc_avgTD10 = 579.000

loop_
_iza_sc_CoordinationSequence
1 4 9 16 25 37 53 73 96 120 145 173 206 244 285 327

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12

#MMJT_TO_anneal_parms 11 24.338238862 0.323275175 0.088274683 -0.000791318 -0.021958476 0.228702471 -0.121734923 0.346217834 -0.051039336 0.302896583 0.048699828 0.001026695
# Graph Descriptor
# 227
# 1
# 0 
# 4
# 0 30 0
# 0 40 0
# 0 49 0
# 0 50 0

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227_1_2 Dupes Run TOTOPOL

CIF file