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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_192_bgbmin.cif
# energy = 0.913835
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           7.2119
_cell_length_b           7.2119
_cell_length_c           7.9924
_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 0.42346 0.21173 0.69096
O O_11_1 0.31984 0.04280 0.29180
O O_11_2 0.34803 0.00000 1.00000
O O_11_3 0.65817 0.31634 0.25000

_iza_sc_Energy_eV_TO2 = 0.913835

_iza_sc_FrameworkDensity = 33.333313

_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 7.211877420 7.992367703 0.423458028 0.211728976 0.690964678 0.319840115 0.042800232 0.291797726 0.348031586 0.316336350 0.913834773
# Graph Descriptor
# 179
# 1
# 0 
# 3
# 0 15 0
# 0 20 0
# 0 29 0

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179a_1_192 Dupes Run TOTOPOL

CIF file