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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_1340_bgbmin.cif
# energy = 2.319272
#FD = 26.71 T-atoms/1000 Angstroms^3

_cell_length_a           8.0207
_cell_length_b           8.0207
_cell_length_c           8.0638
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43689 0.21182 0.14714
O O_11_1 0.23441 0.00000 0.50000
O O_11_2 0.58521 0.17041 0.50000
O O_11_3 0.58656 0.17313 1.00000
O O_11_4 0.47189 0.23595 0.33333

_iza_sc_Energy_eV_TO2 = 2.319272

_iza_sc_FrameworkDensity = 26.710891

_iza_sc_avgTD10 = 884.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 52 82 115 147 187 237 290 342 404 476 547

loop_
_iza_sc_VertexSymbols
4.8.4.8.4.8_{2}

#MMJT_TO_anneal_parms 9 8.020682756 8.063796562 0.436894248 0.211824046 0.147140639 0.234408333 0.170412890 0.173125586 0.235946244 2.319271769
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 21 0
# 0 30 0
# 0 35 0
# 0 38 0

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181a_1_1340 Dupes Run TOTOPOL

CIF file