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CIF file

# This CIF file was created by TO_anneal version 1.009

data_188_2_11844_bgbmin.cif
# energy = 0.019025
#FD = 16.63 T-atoms/1000 Angstroms^3

_cell_length_a           13.9092
_cell_length_b           13.9092
_cell_length_c           8.6146
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 c 2'
_symmetry_Int_Tables_number 188

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.21133 0.21137 0.06246
O O_11_1 0.21139 0.21148 0.25000
O O_11_2 0.08862 0.17724 0.00000
O O_11_3 0.24542 0.12271 0.00000
O O_12_1 0.03222 0.33332 0.00007
Si Si2 0.12201 0.45531 0.06248
O O_22_1 0.12201 0.45529 0.25000
O O_22_2 0.24471 0.48942 0.00000
O O_22_3 0.08790 0.54395 0.00000

_iza_sc_Energy_eV_TO2 = 0.019025

_iza_sc_FrameworkDensity = 16.628070

_iza_sc_avgTD10 = 828.000

loop_
_iza_sc_CoordinationSequence
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473 
1 4 11 21 35 53 77 105 137 172 212 256 305 357 413 473

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

#MMJT_TO_anneal_parms 19 13.909229390 8.614550374 0.211330775 0.211372437 0.062458443 0.122011628 0.455309806 0.062477020 0.211394819 0.211476197 0.177240074 0.122708453 0.032219783 0.333322325 0.000071239 0.122006085 0.455289059 0.489416619 0.543949127 0.019025044
# Graph Descriptor
# 188
# 2
# 0 0 
# 7
# 0 7 0
# 0 18 0
# 0 20 0
# 0 18 1
# 1 7 1
# 1 18 1
# 1 21 1

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188_2_11844 Dupes Run TOTOPOL

CIF file