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CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_123_bgbmin.cif
# energy = 1.851506
#FD = 27.69 T-atoms/1000 Angstroms^3

_cell_length_a           9.5340
_cell_length_b           9.5340
_cell_length_c           9.5340
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.37469 0.38137 0.02982
O O_11_1 0.38192 0.00000 0.00000
O O_11_2 0.25000 0.41406 -0.08594
O O_11_3 0.25000 0.35654 0.14346
O O_11_4 0.41520 0.25000 -0.08480

_iza_sc_Energy_eV_TO2 = 1.851506

_iza_sc_FrameworkDensity = 27.694297

_iza_sc_avgTD10 = 1350.000

loop_
_iza_sc_CoordinationSequence
1 4 11 26 49 79 116 168 231 292 373 467 553 658 760 879

loop_
_iza_sc_VertexSymbols
4.8_{9}.6.6_{2}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 8 9.533966727 0.374690841 0.381374702 0.029823163 0.381920790 -0.085935312 0.143458800 -0.084800154 1.851505644
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 4 0
# 0 25 0
# 0 26 0
# 0 31 0

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208_1_123 Dupes Run TOTOPOL

CIF file