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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_144_bgbmin.cif
# energy = 0.384243
#FD = 15.16 T-atoms/1000 Angstroms^3

_cell_length_a           13.6220
_cell_length_b           13.6220
_cell_length_c           19.7033
_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 0.59486 0.18971 0.18057
O O_11_1 0.54032 0.26957 0.18018
O O_11_2 0.55670 0.11342 0.25000
O O_12_1 0.52636 0.39648 0.11169
Si Si2 0.46293 0.34168 0.03918
O O_22_1 0.55371 0.10741 0.00000
O O_22_2 0.46172 0.23086 0.00000
O O_22_3 0.34293 0.34293 0.03388

_iza_sc_Energy_eV_TO2 = 0.384243

_iza_sc_FrameworkDensity = 15.159649

_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

loop_
_iza_sc_VertexSymbols
3.8.4.5.4.5
4.5.5.8.5.12_{2}

#MMJT_TO_anneal_parms 20 13.622016561 19.703284950 0.594857045 0.189714117 0.180572649 0.462928512 0.341680073 0.039178251 0.540317306 0.269570179 0.180182898 0.556702930 0.113415983 0.526363171 0.396477157 0.111692925 0.107414821 0.230858983 0.342926497 0.033884270 0.384243021
# Graph Descriptor
# 193
# 2
# 0 0 
# 6
# 0 2 0
# 0 20 0
# 0 2 1
# 1 11 1
# 1 14 1
# 1 25 1

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193_2_144 Dupes Run TOTOPOL

CIF file