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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_27_bgbmin.cif
# energy = 0.018054
#FD = 18.41 T-atoms/1000 Angstroms^3

_cell_length_a           12.2211
_cell_length_b           12.2211
_cell_length_c           12.2211
_cell_angle_alpha        118.0669
_cell_angle_beta         118.0669
_cell_angle_gamma        118.0669
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166
_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 0.48563 0.18795 0.03551
O O_11_1 0.80448 0.19552 0.00000
O O_11_2 0.72462 0.50000 0.27538
O O_11_3 0.90457 0.50000 0.09543
O O_11_4 0.52291 0.15794 0.15794

_iza_sc_Energy_eV_TO2 = 0.018054

_iza_sc_FrameworkDensity = 18.406446

_iza_sc_avgTD10 = 894.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 59 85 114 147 184 230 280 331 386 445 515

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{2}.6.6_{3}

#MMJT_TO_anneal_parms 10 12.221095184 2.060655277 0.485626178 0.187954188 0.035508223 0.195523949 0.275382889 0.095427746 0.522907587 0.157941622 0.018054054
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 29 0
# 0 40 0
# 0 85 0

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166-2_1_27 Dupes Run TOTOPOL

CIF file