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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_3_3762_bgbmin.cif
# energy = 0.647679
#FD = 28.52 T-atoms/1000 Angstroms^3

_cell_length_a           9.8869
_cell_length_b           9.8869
_cell_length_c           9.9403
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34484 0.17951 0.29435
O O_11_1 0.19081 0.19081 0.33184
O O_11_2 0.30896 0.00000 0.34002
O O_12_1 0.35806 0.18626 0.13262
O O_13_1 0.49932 0.34361 0.35474
Si Si2 0.46750 0.23918 0.00000
O O_22_1 0.57439 0.15841 0.00000
Si Si3 0.57398 0.14797 0.50000
O O_33_1 0.49976 0.24902 0.50000

_iza_sc_Energy_eV_TO2 = 0.647679

_iza_sc_FrameworkDensity = 28.520599

_iza_sc_avgTD10 = 1011.000

loop_
_iza_sc_CoordinationSequence
1 4 12 25 42 66 94 131 170 208 258 312 382 447 502 578 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600 
1 4 10 24 44 64 100 122 164 214 264 322 362 432 512 600

loop_
_iza_sc_VertexSymbols
6.6.6.6.6.6_{2}
3.6_{2}.6.6.6.6
3.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 23 9.886947101 9.940255405 0.344840778 0.179508333 0.294350187 0.467501020 0.239183344 0.573982093 0.147965327 0.190814252 0.331843043 0.308962305 0.340022319 0.358061223 0.186255239 0.132620533 0.499315361 0.343610052 0.354740464 0.574392038 0.158410863 0.499764257 0.249017081 0.647679223
# Graph Descriptor
# 189
# 3
# 0 3 4 
# 6
# 0 25 0
# 0 26 0
# 0 0 1
# 0 4 2
# 1 2 1
# 2 2 2

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189_3_3762 Dupes Run TOTOPOL

CIF file