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CIF file

# This CIF file was created by TO_anneal version 1.007

data_148_1_5_bgbmin.cif
# energy = 3.373322
#FD = 31.26 T-atoms/1000 Angstroms^3

_cell_length_a           8.3565
_cell_length_b           8.3565
_cell_length_c           9.5208
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3'
_symmetry_Int_Tables_number 148

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45243 0.18386 0.03308
O O_11_1 0.60375 0.20750 0.09912
O O_11_2 0.50000 0.50000 0.00000
O O_11_3 0.33333 0.16667 0.16667

_iza_sc_Energy_eV_TO2 = 3.373322

_iza_sc_FrameworkDensity = 31.262334

_iza_sc_avgTD10 = 1363.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 46 82 120 176 230 302 366 462 536 656 736 884

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 8 8.356472722 9.520822509 0.452427784 0.183862205 0.033084259 0.603748999 0.207498003 0.099117394 3.373321798
# Graph Descriptor
# 148
# 1
# 0 
# 3
# 0 2 0
# 0 9 0
# 0 11 0

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148_1_5 Dupes Run TOTOPOL

CIF file