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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_1482_bgbmin.cif
# energy = 0.030430
#FD = 20.62 T-atoms/1000 Angstroms^3

_cell_length_a           16.0012
_cell_length_b           7.5353
_cell_length_c           4.8272
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07459 0.13341 0.00000
O O_11_1 0.00000 0.50000 0.41081
O O_11_2 0.06701 0.18293 0.32549
O O_12_1 0.16507 0.45843 0.43375
Si Si2 0.25000 0.35797 0.33655
O O_22_1 0.25000 0.16975 0.50000

_iza_sc_Energy_eV_TO2 = 0.030430

_iza_sc_FrameworkDensity = 20.617411

_iza_sc_avgTD10 = 756.333

loop_
_iza_sc_CoordinationSequence
1 4 10 19 33 51 72 96 126 160 196 235 281 331 382 436 
1 4 8 16 30 48 66 92 128 158 182 230 294 330 354 430

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{2}
4.4.4.4.10_{2}.0

#MMJT_TO_anneal_parms 16 16.001237114 7.535260112 4.827200174 0.074585163 0.133413668 0.357972403 0.336547490 0.410808062 0.067006078 0.182932322 0.325489606 0.165070215 0.458433371 0.433752876 0.169754429 0.499999982 0.030430112
# Graph Descriptor
# 46
# 2
# 0 4 
# 4
# 0 3 0
# 0 10 0
# 0 7 1
# 1 6 1

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46_2_1482 Dupes Run TOTOPOL

CIF file