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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_3_1615_bgbmin.cif
# energy = 0.001084
#FD = 22.27 T-atoms/1000 Angstroms^3

_cell_length_a           14.8544
_cell_length_b           14.8544
_cell_length_c           8.4605
_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 0.23615 0.11774 0.18054
O O_11_1 0.27752 0.13191 0.00000
O O_11_2 0.13987 0.13987 0.18970
O O_11_3 0.19773 0.00000 0.23885
O O_12_1 0.32957 0.19909 0.29366
Si Si2 0.45286 0.24566 0.32350
O O_22_1 0.47061 0.21460 0.50000
O O_23_1 0.49851 0.19866 0.19410
O O_23_2 0.51289 0.37111 0.30724
Si Si3 0.54002 0.11709 0.17589
O O_33_1 0.58770 0.12715 0.00000
O O_33_2 0.44394 0.00000 0.20168

_iza_sc_Energy_eV_TO2 = 0.001084

_iza_sc_FrameworkDensity = 22.267102

_iza_sc_avgTD10 = 964.667

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 90 121 160 206 251 294 346 413 486 555 
1 4 12 25 40 61 91 126 159 194 245 306 363 416 475 553 
1 4 11 24 43 66 89 117 158 206 251 294 350 423 495 558

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6.6_{2}.6.6_{2}.6_{2}.8_{4}
4.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 32 14.854417484 8.460517306 0.236146582 0.117738732 0.180539610 0.452855455 0.245658366 0.323504064 0.540017460 0.117088983 0.175888232 0.277520504 0.131907354 0.139867136 0.189702035 0.197727581 0.238846456 0.329569920 0.199089171 0.293664324 0.470606679 0.214596138 0.498507161 0.198658426 0.194096721 0.512894438 0.371113626 0.307244782 0.587700799 0.127153764 0.443941732 0.201676595 0.001083506
# Graph Descriptor
# 189
# 3
# 0 0 0 
# 9
# 0 5 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 6 1
# 1 0 2
# 1 4 2
# 2 5 2
# 2 26 2

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189_3_1615 Dupes Run TOTOPOL

CIF file