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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_1637_bgbmin.cif
# energy = 2.319272
#FD = 26.71 T-atoms/1000 Angstroms^3

_cell_length_a           8.0210
_cell_length_b           8.0210
_cell_length_c           8.0637
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.43690 0.21185 0.85287
O O_11_1 0.23439 0.00000 0.50000
O O_11_2 0.58519 0.17038 0.50000
O O_11_3 0.58657 0.17313 1.00000
O O_11_4 0.47191 0.23595 0.66667

_iza_sc_Energy_eV_TO2 = 2.319272

_iza_sc_FrameworkDensity = 26.709352

_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 8.020973369 8.063676789 0.436902804 0.211847861 0.852867607 0.234394689 0.170384883 0.173131321 0.235953795 2.319271659
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 22 0
# 0 31 0
# 0 37 0
# 0 39 0

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180a_1_1637 Dupes Run TOTOPOL

CIF file