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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_337_bgbmin.cif
# energy = 4.204658
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.6257
_cell_length_b           5.6257
_cell_length_c           13.1345
_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 0.68754 0.68754 0.05087
O O_11_1 0.50000 0.50000 0.14011
O O_11_2 0.78481 0.00000 0.00000
O O_11_3 0.67672 0.35344 0.00000
O O_11_4 0.24997 0.12499 0.16667

_iza_sc_Energy_eV_TO2 = 4.204658

_iza_sc_FrameworkDensity = 33.333312

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 9 5.625732334 13.134514097 0.687536845 0.687535757 0.050871795 0.140110349 0.784814276 0.353443984 0.124985939 4.204657823
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 9 0
# 0 17 0
# 0 25 0
# 0 33 0

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180_1_337 Dupes Run TOTOPOL

CIF file