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CIF file

# This CIF file was created by TO_anneal version 1.009

data_145_2_6166_bgbmin.cif
# energy = 0.007199
#FD = 21.74 T-atoms/1000 Angstroms^3

_cell_length_a           7.0516
_cell_length_b           7.0516
_cell_length_c           6.4094
_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 0.14435 0.19295 0.00000
O O_11_1 0.10945 0.96796 0.10404
O O_12_1 0.03232 0.29530 0.14779
O O_12_2 0.96320 0.59646 0.31499
Si Si2 0.85982 0.38221 0.16673
O O_22_1 0.63509 0.19207 0.27093

_iza_sc_Energy_eV_TO2 = 0.007199

_iza_sc_FrameworkDensity = 21.738549

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632 
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 19 7.051603017 6.409355475 0.144349818 0.192950865 0.859820451 0.382209473 0.166727611 0.109452769 0.967962192 0.104041522 0.032323826 0.295304290 0.147794564 0.963202908 0.596455463 0.314991481 0.635094951 0.192072293 0.270931448 0.007199324
# Graph Descriptor
# 145
# 2
# 0 0 
# 4
# 0 9 0
# 0 6 1
# 0 12 1
# 1 12 1

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145_2_6166 Dupes Run TOTOPOL

CIF file