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CIF file

# This CIF file was created by TO_anneal version 1.006

data_193_2_700_bgbmin.cif
# energy = 0.008527
#FD = 18.23 T-atoms/1000 Angstroms^3

_cell_length_a           18.5742
_cell_length_b           18.5742
_cell_length_c           8.8111
_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 0.51052 0.33410 0.06741
O O_11_1 0.57488 0.14977 0.00000
O O_11_2 0.53236 0.26618 0.00000
O O_11_3 0.51873 0.33630 0.25000
O O_12_1 0.41672 0.31002 0.02073
Si Si2 0.33861 0.09668 0.07775
O O_22_1 0.30265 0.15132 0.00000
O O_22_2 0.36836 0.12870 0.25000
O O_22_3 0.26608 0.00000 0.08055

_iza_sc_Energy_eV_TO2 = 0.008527

_iza_sc_FrameworkDensity = 18.232970

_iza_sc_avgTD10 = 846.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 34 52 75 106 143 183 223 262 305 354 414 483 
1 4 10 21 37 57 81 107 136 172 213 260 314 368 424 485

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6_{3}.6_{2}.6_{2}
4.4.6_{2}.8_{3}.6_{3}.8_{2}

#MMJT_TO_anneal_parms 20 18.574224936 8.811133551 0.510522827 0.334099787 0.067411362 0.338611073 0.096679499 0.077754489 0.149767008 0.266179767 0.518730887 0.336296583 0.416718684 0.310024938 0.020733204 0.151324220 0.368355016 0.128703781 0.266077403 0.080550021 0.008527436
# Graph Descriptor
# 193
# 2
# 0 0 
# 7
# 0 11 0
# 0 14 0
# 0 20 0
# 0 14 1
# 1 14 1
# 1 20 1
# 1 26 1

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193_2_700 Dupes Run TOTOPOL

CIF file