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CIF file

# This CIF file was created by TO_anneal version 1.009

data_96_2_8633_bgbmin.cif
# energy = 0.000353
#FD = 25.21 T-atoms/1000 Angstroms^3

_cell_length_a           4.9440
_cell_length_b           4.9440
_cell_length_c           19.4739
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 21 2'
_symmetry_Int_Tables_number 96

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.31752 0.68384 0.08329
O O_11_1 0.63469 0.73175 0.10099
O O_12_1 0.26811 0.36760 0.06557
O O_12_2 0.23320 0.86764 0.01776
Si Si2 0.18426 0.18426 0.00000

_iza_sc_Energy_eV_TO2 = 0.000353

_iza_sc_FrameworkDensity = 25.209669

_iza_sc_avgTD10 = 981.000

loop_
_iza_sc_CoordinationSequence
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564 
1 4 12 24 42 64 92 124 162 204 252 304 362 424 492 564

loop_
_iza_sc_VertexSymbols
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}
6_{2}.6_{2}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 15 4.944028736 19.473863612 0.317516211 0.683840847 0.083290180 0.184264205 0.634686161 0.731750526 0.100993936 0.268105818 0.367597010 0.065572241 0.233203271 0.867642780 0.017755354 0.000353024
# Graph Descriptor
# 96
# 2
# 0 1 
# 3
# 0 10 0
# 0 0 1
# 0 1 1

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96_2_8633 Dupes Run TOTOPOL

CIF file