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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_1971_bgbmin.cif
# energy = 0.012809
#FD = 18.75 T-atoms/1000 Angstroms^3

_cell_length_a           12.4770
_cell_length_b           12.4770
_cell_length_c           14.2412
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m c m'
_symmetry_Int_Tables_number 193

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28513 0.14263 0.13671
O O_11_1 0.29327 0.14694 0.25000
O O_11_2 0.21196 0.21196 0.10150
O O_11_3 0.21204 0.00000 0.10185
O O_12_1 0.42326 0.21163 0.09364
Si Si2 0.50828 0.25414 0.00000
O O_22_1 0.59632 0.40368 0.00000

_iza_sc_Energy_eV_TO2 = 0.012809

_iza_sc_FrameworkDensity = 18.750208

_iza_sc_avgTD10 = 907.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 38 62 89 114 143 184 238 294 340 383 441 523 
1 4 10 24 40 54 80 120 156 196 228 266 330 410 472 524

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
3.6_{2}.8_{3}.8_{3}.8_{3}.8_{3}

#MMJT_TO_anneal_parms 16 12.476972636 14.241224277 0.285134007 0.142630758 0.136714873 0.254141969 0.293274690 0.146935350 0.211959993 0.101503950 0.212038404 0.101845756 0.423262563 0.211632507 0.093639773 0.403682607 0.012809099
# Graph Descriptor
# 193
# 2
# 0 7 
# 5
# 0 20 0
# 0 25 0
# 0 26 0
# 0 0 1
# 1 2 1

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193_2_1971 Dupes Run TOTOPOL

CIF file