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CIF file

# This CIF file was created by TO_anneal version 1.006

data_189_2_33_bgbmin.cif
# energy = 0.000749
#FD = 17.68 T-atoms/1000 Angstroms^3

_cell_length_a           13.6013
_cell_length_b           13.6013
_cell_length_c           8.4713
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.47791 0.34957 0.17720
O O_11_1 0.52840 0.38576 0.00000
O O_11_2 0.37356 0.37356 0.20052
O O_12_1 0.43228 0.21555 0.20296
O O_12_2 0.57661 0.15325 0.30471
Si Si2 0.44787 0.13012 0.31969
O O_22_1 0.42380 0.15211 0.50000
O O_22_2 0.35888 0.00000 0.27042

_iza_sc_Energy_eV_TO2 = 0.000749

_iza_sc_FrameworkDensity = 17.683675

_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 22 13.601285772 8.471262570 0.477914377 0.349565746 0.177200533 0.447872989 0.130119455 0.319688254 0.528398597 0.385759186 0.373561077 0.200518466 0.432279942 0.215545383 0.202956202 0.576613724 0.153251986 0.304710269 0.423804737 0.152111283 0.358876464 0.270424351 0.000749267
# Graph Descriptor
# 189
# 2
# 0 0 
# 6
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 1
# 1 6 1
# 1 26 1

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189_2_33 Dupes Run TOTOPOL

CIF file