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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_4_14866_bgbmin.cif
# energy = 0.454509
#FD = 13.91 T-atoms/1000 Angstroms^3

_cell_length_a           14.3959
_cell_length_b           14.3959
_cell_length_c           19.2205
_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 0.60493 0.20988 0.07989
O O_11_1 0.54718 0.27175 0.09797
O O_11_2 0.58399 0.16745 0.00000
O O_12_1 0.51702 0.39462 0.13336
Si Si2 0.46511 0.34649 0.21099
O O_22_1 0.35850 0.35850 0.22461
O O_23_1 0.45504 0.22797 0.24954
O O_23_2 0.55933 0.44507 0.24539
Si Si3 0.46662 0.12084 0.28778
O O_33_1 0.35754 0.00000 0.28177
O O_34_1 0.53035 0.13226 0.36099
Si Si4 0.59937 0.40045 0.42758
O O_44_1 0.54660 0.27414 0.42553
O O_44_2 0.56734 0.43765 0.50000

_iza_sc_Energy_eV_TO2 = 0.454509

_iza_sc_FrameworkDensity = 13.914650

_iza_sc_avgTD10 = 713.500

loop_
_iza_sc_CoordinationSequence
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 11 19 29 47 67 91 121 153 188 227 271 317 367 426 
1 4 8 14 26 44 62 91 121 144 181 222 272 326 368 410

loop_
_iza_sc_VertexSymbols
3.8.4.5.4.5
4.5.5.8.5.12_{2}
4.5.5.8.5.12_{2}
3.8.4.5.4.5

#MMJT_TO_anneal_parms 40 14.395851878 19.220451353 0.604925394 0.209884926 0.079893120 0.465107834 0.346490261 0.210991878 0.466623164 0.120839424 0.287782335 0.599369197 0.400452187 0.427584200 0.547177932 0.271746149 0.097972866 0.583987456 0.167447870 0.517017813 0.394624918 0.133360783 0.358496272 0.224607086 0.455040734 0.227972339 0.249542039 0.559331879 0.445067123 0.245392692 0.357543929 0.281773209 0.530351782 0.132264091 0.360986628 0.546599194 0.274139210 0.425528558 0.567340973 0.437645145 0.454509305
# Graph Descriptor
# 189
# 4
# 0 0 0 0 
# 10
# 0 2 0
# 0 5 0
# 0 2 1
# 1 25 1
# 1 0 2
# 1 4 2
# 2 26 2
# 2 2 3
# 3 2 3
# 3 6 3

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189_4_14866 Dupes Run TOTOPOL

CIF file