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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_3_bgbmin.cif
# energy = 0.943783
#FD = 32.38 T-atoms/1000 Angstroms^3

_cell_length_a           5.9617
_cell_length_b           5.9617
_cell_length_c           5.9617
_cell_angle_alpha        71.6237
_cell_angle_beta         71.6237
_cell_angle_gamma        71.6237
_symmetry_space_group_name_H-M  'R 3 c'
_symmetry_Int_Tables_number 161
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.63467 0.30265 0.18863
O O_11_1 0.89342 0.61194 0.00012
O O_11_2 0.91820 0.81383 0.23871

_iza_sc_Energy_eV_TO2 = 0.943783

_iza_sc_FrameworkDensity = 32.384701

_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 11 5.961749270 1.250069922 0.634669173 0.302646634 0.188627675 0.893416701 0.611937083 0.000124162 0.918202409 0.813833748 0.238706787 0.943783258
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 13 0
# 0 43 0

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161-2_1_3 Dupes Run TOTOPOL

CIF file