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CIF file

# This CIF file was created by TO_anneal version 1.009

data_176_2_3822_bgbmin.cif
# energy = 0.011091
#FD = 16.55 T-atoms/1000 Angstroms^3

_cell_length_a           13.6610
_cell_length_b           13.6610
_cell_length_c           8.9704
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m'
_symmetry_Int_Tables_number 176

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46327 0.33114 0.07168
O O_11_1 0.47549 0.32392 0.25000
O O_12_1 0.37993 0.37995 0.03504
O O_12_2 0.58668 0.41319 0.00004
O O_12_3 0.41185 0.20573 0.00017
Si Si2 0.33144 0.46346 0.07161
O O_22_1 0.32460 0.47589 0.25000

_iza_sc_Energy_eV_TO2 = 0.011091

_iza_sc_FrameworkDensity = 16.554206

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 21 13.660961910 8.970356144 0.463273525 0.331139575 0.071676708 0.331436225 0.463458026 0.071612340 0.475493692 0.323918988 0.379926488 0.379950064 0.035038312 0.586683488 0.413191112 0.000039016 0.411851270 0.205731621 0.000166157 0.324598145 0.475891030 0.011091297
# Graph Descriptor
# 176
# 2
# 0 0 
# 5
# 0 15 0
# 0 0 1
# 0 10 1
# 0 11 1
# 1 15 1

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176_2_3822 Dupes Run TOTOPOL

CIF file