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CIF file

# This CIF file was created by TO_anneal version 1.009

data_185_2_234_bgbmin.cif
# energy = 0.595535
#FD = 20.46 T-atoms/1000 Angstroms^3

_cell_length_a           14.5032
_cell_length_b           14.5032
_cell_length_c           6.4398
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63 c m'
_symmetry_Int_Tables_number 185

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.45620 0.33138 0.00000
O O_11_1 0.36931 0.36931 0.00000
O O_12_1 0.41713 0.20520 0.02053
O O_12_2 0.58350 0.16700 0.01003
O O_12_3 0.44709 0.33850 0.25000
Si Si2 0.45687 0.11981 0.00002
O O_22_1 0.38179 0.00000 0.09624

_iza_sc_Energy_eV_TO2 = 0.595535

_iza_sc_FrameworkDensity = 20.459014

_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 14.503150052 6.439782798 0.456198241 0.331378668 0.456868136 0.119812618 0.000015862 0.369313489 0.000001614 0.417131882 0.205196516 0.020534660 0.583499875 0.166999927 0.010025391 0.447089419 0.338504354 0.249998054 0.381794386 0.096243860 0.595534997
# Graph Descriptor
# 185
# 2
# 0 0 
# 5
# 0 25 0
# 0 0 1
# 0 4 1
# 0 23 1
# 1 26 1

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185_2_234 Dupes Run TOTOPOL

CIF file