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CIF file

# This CIF file was created by TO_anneal version 1.009

data_193_2_2144_bgbmin.cif
# energy = 0.839663
#FD = 29.32 T-atoms/1000 Angstroms^3

_cell_length_a           9.6478
_cell_length_b           9.6478
_cell_length_c           15.2318
_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 0.35925 0.18556 0.10204
O O_11_1 0.41293 0.20646 0.00000
O O_11_2 0.19808 0.19808 0.10763
O O_11_3 0.31098 0.00000 0.13375
O O_12_1 0.50234 0.34499 0.15445
Si Si2 0.56949 0.13898 0.25000
O O_22_1 0.49149 0.24482 0.25000

_iza_sc_Energy_eV_TO2 = 0.839663

_iza_sc_FrameworkDensity = 29.320243

_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 17 9.647767736 15.231778616 0.359252680 0.185558906 0.102043612 0.569488695 0.138982712 0.206462590 0.198078841 0.107628168 0.310981628 0.133748057 0.502340419 0.344994822 0.154454125 0.491492389 0.244818091 0.839662916
# Graph Descriptor
# 193
# 2
# 0 11 
# 5
# 0 14 0
# 0 25 0
# 0 26 0
# 0 4 1
# 1 2 1

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193_2_2144 Dupes Run TOTOPOL

CIF file