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CIF file

# This CIF file was created by TO_anneal version 1.009

data_73_2_82165_bgbmin.cif
# energy = 0.700671
#FD = 28.46 T-atoms/1000 Angstroms^3

_cell_length_a           15.4165
_cell_length_b           9.6905
_cell_length_c           7.5259
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I b c a'
_symmetry_Int_Tables_number 73

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08790 0.35726 0.00000
O O_11_1 0.00000 0.25000 0.00000
O O_12_1 0.15911 0.28817 0.09589
O O_12_2 0.08480 0.02645 0.00000
O O_12_3 0.14064 0.13111 0.31175
Si Si2 0.15901 0.12432 0.09912
O O_22_1 0.25000 0.42137 0.50000

_iza_sc_Energy_eV_TO2 = 0.700671

_iza_sc_FrameworkDensity = 28.461546

_iza_sc_avgTD10 = 1088.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638 
1 4 11 24 43 68 102 139 183 230 283 343 410 479 555 638

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 20 15.416486550 9.690506154 7.525920367 0.087899076 0.357259493 0.000000028 0.159006087 0.124315193 0.099118485 0.000000355 0.159106915 0.288170909 0.095888269 0.084797887 0.026451467 0.000000032 0.140643349 0.131109691 0.311751807 0.421370072 0.700670728
# Graph Descriptor
# 73
# 2
# 0 0 
# 5
# 0 5 0
# 0 0 1
# 0 17 1
# 0 22 1
# 1 8 1

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73_2_82165 Dupes Run TOTOPOL

CIF file