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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_574985_bgbmin.cif
# energy = 0.968033
#FD = 28.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.6277
_cell_length_b           6.6277
_cell_length_c           19.2851
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23068 0.50023 0.04136
O O_11_1 0.00000 0.50000 0.03256
O O_11_2 0.30442 0.30442 0.00000
O O_11_3 0.30375 0.69625 0.00000
O O_12_1 0.27778 0.99965 0.12500
Si Si2 0.50000 1.00000 0.09196
O O_22_1 0.49997 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.968033

_iza_sc_FrameworkDensity = 28.330959

_iza_sc_avgTD10 = 968.667

loop_
_iza_sc_CoordinationSequence
1 4 9 21 38 60 85 118 159 205 258 310 382 455 529 610 
1 4 10 23 40 60 88 134 160 206 264 326 384 457 536 620

loop_
_iza_sc_VertexSymbols
4.7_{2}.4.7_{2}.4_{2}.8_{2}
4_{2}.7_{4}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 13 6.627713170 19.285129434 0.230680607 0.500234704 0.041356197 0.091955428 0.032564036 0.304423778 0.696250853 0.277781528 0.999654631 0.124999488 0.499966393 0.968032715
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 15 0
# 0 22 0
# 0 12 1
# 1 11 1

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98_2_574985 Dupes Run TOTOPOL

CIF file