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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_210_bgbmin.cif
# energy = 0.228268
#FD = 17.66 T-atoms/1000 Angstroms^3

_cell_length_a           13.6075
_cell_length_b           13.6075
_cell_length_c           16.9538
_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 0.54516 0.34246 0.16293
O O_11_1 0.55088 0.22576 0.15483
O O_11_2 0.49743 0.34600 0.25000
O O_12_1 0.46100 0.34791 0.09555
Si Si2 0.46206 0.12655 0.00000
O O_22_1 0.59880 0.40120 0.00000
O O_22_2 0.39724 0.19862 0.00000
O O_22_3 0.39828 0.00000 0.04096

_iza_sc_Energy_eV_TO2 = 0.228268

_iza_sc_FrameworkDensity = 17.655910

_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 13.607463704 16.953763871 0.545159116 0.342460502 0.162926689 0.462064231 0.126550986 0.000000484 0.550883650 0.225757773 0.154825552 0.497425325 0.346000636 0.460997501 0.347910509 0.095553149 0.401198647 0.198618931 0.398276915 0.040960653 0.228267737
# Graph Descriptor
# 193
# 2
# 0 0 
# 6
# 0 2 0
# 0 20 0
# 0 14 1
# 1 13 1
# 1 14 1
# 1 26 1

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193_2_210 Dupes Run TOTOPOL

CIF file