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CIF file

# This CIF file was created by TO_anneal version 1.007

data_161-2_1_48_bgbmin.cif
# energy = 0.047847
#FD = 15.50 T-atoms/1000 Angstroms^3

_cell_length_a           20.5355
_cell_length_b           20.5355
_cell_length_c           20.5355
_cell_angle_alpha        13.1023
_cell_angle_beta         13.1023
_cell_angle_gamma        13.1023
_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 0.94238 0.28596 0.09911
O O_11_1 0.95005 0.22026 0.15753
O O_11_2 0.77310 0.08997 0.03117

_iza_sc_Energy_eV_TO2 = 0.047847

_iza_sc_FrameworkDensity = 15.500594

_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 20.535522429 0.228678373 0.942380629 0.285960394 0.099111736 0.950051872 0.220257559 0.157525978 0.773098422 0.089966020 0.031168529 0.047846812
# Graph Descriptor
# 161-2
# 1
# 0 
# 2
# 0 22 0
# 0 38 0

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161-2_1_48 Dupes Run TOTOPOL

CIF file