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CIF file

# This CIF file was created by TO_anneal version 1.006

data_194_2_31_bgbmin.cif
# energy = 0.006971
#FD = 14.97 T-atoms/1000 Angstroms^3

_cell_length_a           13.5864
_cell_length_b           13.5864
_cell_length_c           20.0589
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22737 0.22781 0.07752
O O_11_1 0.26078 0.26078 0.00000
O O_11_2 0.09526 0.19052 0.08923
O O_11_3 0.24715 0.12358 0.09762
O O_12_1 0.30751 0.33636 0.12354
Si Si2 0.32970 0.43815 0.17388
O O_22_1 0.31230 0.39241 0.25000
O O_22_2 0.45852 0.54148 0.16406
O O_22_3 0.24101 0.48202 0.15783

_iza_sc_Energy_eV_TO2 = 0.006971

_iza_sc_FrameworkDensity = 14.968999

_iza_sc_avgTD10 = 688.500

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 65 89 116 144 175 213 256 300 346 397 
1 4 9 17 29 45 64 85 110 141 178 218 256 295 343 400

loop_
_iza_sc_VertexSymbols
4.4.4.8.6.8
4.4.4.8.6.8

#MMJT_TO_anneal_parms 22 13.586414169 20.058947285 0.227373854 0.227809947 0.077517370 0.329701455 0.438148278 0.173884347 0.260777596 0.190517914 0.089231241 0.123576419 0.097619394 0.307508102 0.336358863 0.123540398 0.312300527 0.392414781 0.541477342 0.164064182 0.482019995 0.157828991 0.006970677
# Graph Descriptor
# 194
# 2
# 0 0 
# 7
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 34 1
# 1 35 1

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194_2_31 Dupes Run TOTOPOL

CIF file