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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180_1_18_bgbmin.cif
# energy = 1.701734
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.9406
_cell_length_b           4.9406
_cell_length_c           17.0298
_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 0.40711 0.23607 0.07587
O O_11_1 1.00000 1.00000 0.07112
O O_11_2 0.50000 0.00000 0.07528
O O_11_3 0.68278 0.36556 0.00000
O O_11_4 0.53144 0.26572 0.16667

_iza_sc_Energy_eV_TO2 = 1.701734

_iza_sc_FrameworkDensity = 33.333328

_iza_sc_avgTD10 = 1312.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 76 113 160 222 291 371 459 552 653 763 881

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.10_{11}.6_{2}.10_{23}

#MMJT_TO_anneal_parms 9 4.940617317 17.029798624 0.407114933 0.236073327 0.075867842 0.071120501 0.075276782 0.365560030 0.265721305 1.701734384
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 7 0
# 0 8 0
# 0 27 0
# 0 32 0

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180_1_18 Dupes Run TOTOPOL

CIF file