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CIF file

# This CIF file was created by TO_anneal version 1.006

data_165_2_55618_bgbmin.cif
# energy = 0.015453
#FD = 16.69 T-atoms/1000 Angstroms^3

_cell_length_a           13.5036
_cell_length_b           13.5036
_cell_length_c           9.1066
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -3 c 1'
_symmetry_Int_Tables_number 165

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46444 0.32894 0.07979
O O_12_1 0.37625 0.37620 0.06691
O O_12_2 0.31606 0.48902 0.24968
O O_12_3 0.58360 0.41611 0.00015
O O_12_4 0.41027 0.20497 0.00035
Si Si2 0.32920 0.46456 0.07918

_iza_sc_Energy_eV_TO2 = 0.015453

_iza_sc_FrameworkDensity = 16.688653

_iza_sc_avgTD10 = 772.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440 
1 4 10 20 33 50 72 98 128 160 196 238 283 332 384 440

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}

#MMJT_TO_anneal_parms 20 13.503634534 9.106636016 0.464435746 0.328940707 0.079792589 0.329199738 0.464563831 0.079176246 0.376248224 0.376199080 0.066914526 0.316057294 0.489023466 0.249678234 0.583604616 0.416109854 0.000148486 0.410273377 0.204965509 0.000352578 0.015453273
# Graph Descriptor
# 165
# 2
# 0 0 
# 4
# 0 0 1
# 0 7 1
# 0 17 1
# 0 18 1

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165_2_55618 Dupes Run TOTOPOL

CIF file