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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_206_bgbmin.cif
# energy = 0.747689
#FD = 25.23 T-atoms/1000 Angstroms^3

_cell_length_a           9.0043
_cell_length_b           9.0043
_cell_length_c           6.7730
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33087 0.01747 0.77213
O O_11_1 0.32611 0.16306 0.21924
O O_11_2 0.28100 0.00000 1.00000
O O_11_3 0.50068 0.00136 0.75000

_iza_sc_Energy_eV_TO2 = 0.747689

_iza_sc_FrameworkDensity = 25.233303

_iza_sc_avgTD10 = 1163.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 46 78 111 149 193 245 302 368 436 513 593 680

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{3}.7.10_{15}

#MMJT_TO_anneal_parms 10 9.004273076 6.772970821 0.330866255 0.017474034 0.772130823 0.326111922 0.163055952 0.219240972 0.281001627 0.001356752 0.747689360
# Graph Descriptor
# 179
# 1
# 0 
# 3
# 0 15 0
# 0 23 0
# 0 33 0

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179a_1_206 Dupes Run TOTOPOL

CIF file