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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_9746_bgbmin.cif
# energy = 0.802908
#FD = 32.27 T-atoms/1000 Angstroms^3

_cell_length_a           5.6571
_cell_length_b           5.6571
_cell_length_c           6.7078
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32'
_symmetry_Int_Tables_number 145

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.68106 0.58172 0.00000
O O_11_1 0.90372 0.52764 0.14373
O O_12_1 0.45251 0.54716 0.13669
O O_12_2 0.09083 0.18168 0.30349
Si Si2 0.41815 0.31883 0.27351
O O_22_1 0.47226 0.09616 0.12972

_iza_sc_Energy_eV_TO2 = 0.802908

_iza_sc_FrameworkDensity = 32.274285

_iza_sc_avgTD10 = 1415.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870 
1 4 10 24 54 89 130 182 239 305 377 462 551 649 753 870

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{9}
4.8.4.8.8_{2}.9_{9}

#MMJT_TO_anneal_parms 19 5.657088579 6.707767926 0.681060216 0.581718876 0.418151922 0.318828765 0.273510621 0.903721358 0.527642983 0.143734302 0.452512808 0.547159505 0.136693423 0.090828366 0.181683805 0.303490572 0.472259934 0.096162383 0.129721595 0.802908092
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 12 0
# 0 0 1
# 0 13 1
# 1 12 1

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145_2_9746 Dupes Run TOTOPOL

CIF file