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CIF file

# This CIF file was created by TO_anneal version 1.007

data_166-2_1_23_bgbmin.cif
# energy = 0.025393
#FD = 18.37 T-atoms/1000 Angstroms^3

_cell_length_a           12.2088
_cell_length_b           12.2088
_cell_length_c           12.2088
_cell_angle_alpha        118.0461
_cell_angle_beta         118.0461
_cell_angle_gamma        118.0461
_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 0.46725 0.31371 0.01630
O O_11_1 0.77797 0.22203 0.00000
O O_11_2 0.69623 0.50000 0.30377
O O_11_3 0.59784 0.40216 0.00000
O O_11_4 0.36698 0.36698 0.00053

_iza_sc_Energy_eV_TO2 = 0.025393

_iza_sc_FrameworkDensity = 18.367197

_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 12.208777046 2.060293874 0.467250647 0.313709090 0.016300247 0.222031679 0.303766997 0.402160616 0.366983551 0.000526615 0.025392766
# Graph Descriptor
# 166-2
# 1
# 0 
# 4
# 0 23 0
# 0 29 0
# 0 34 0
# 0 79 0

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166-2_1_23 Dupes Run TOTOPOL

CIF file