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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_2560_bgbmin.cif
# energy = 0.030280
#FD = 17.77 T-atoms/1000 Angstroms^3

_cell_length_a           9.0717
_cell_length_b           9.0717
_cell_length_c           18.9525
_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 0.18702 0.18702 0.17012
O O_11_1 0.16761 0.00000 0.15862
O O_11_2 0.25092 0.25092 0.25000
O O_12_1 0.32476 0.32476 0.11441
Si Si2 0.33202 0.33202 0.02873
O O_22_1 0.50000 0.00000 0.00000
O O_22_2 0.33226 0.16613 0.00000

_iza_sc_Energy_eV_TO2 = 0.030280

_iza_sc_FrameworkDensity = 17.768069

_iza_sc_avgTD10 = 947.000

loop_
_iza_sc_CoordinationSequence
1 4 8 15 33 62 86 109 157 208 251 305 351 408 500 577 
1 4 12 22 38 59 89 124 158 202 251 307 360 427 493 558

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.5.4.5
5.6.5.6.5.10_{2}

#MMJT_TO_anneal_parms 12 9.071657689 18.952524220 0.187015079 0.170118080 0.332020243 0.028733454 0.167613045 0.158621180 0.250916204 0.324755591 0.114408223 0.166130463 0.030280056
# Graph Descriptor
# 193
# 2
# 14 14 
# 5
# 0 1 0
# 0 5 0
# 0 0 1
# 1 11 1
# 1 12 1

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193_2_2560 Dupes Run TOTOPOL

CIF file