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CIF file

# This CIF file was created by TO_anneal version 1.009

data_132_2_2013_bgbmin.cif
# energy = 0.040321
#FD = 16.09 T-atoms/1000 Angstroms^3

_cell_length_a           13.6476
_cell_length_b           13.6476
_cell_length_c           5.3404
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42/m c m'
_symmetry_Int_Tables_number 132

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.04036 0.38881 0.50000
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.00000 0.33434 0.25000
O O_12_1 0.15855 0.38935 0.50000
Si Si2 0.26779 0.43481 0.50000
O O_22_1 0.28452 0.50000 0.25000
O O_22_2 0.34553 0.34553 0.50000

_iza_sc_Energy_eV_TO2 = 0.040321

_iza_sc_FrameworkDensity = 16.085389

_iza_sc_avgTD10 = 799.000

loop_
_iza_sc_CoordinationSequence
1 4 10 16 32 56 69 87 127 170 212 252 270 325 408 476 
1 4 12 23 35 50 74 104 141 172 198 239 301 352 414 469

loop_
_iza_sc_VertexSymbols
4.5.4.5.5_{2}.0
5_{2}.6.5_{2}.6.6.16_{6}

#MMJT_TO_anneal_parms 11 13.647630996 5.340400912 0.040355298 0.388812403 0.267788687 0.434813654 0.334337457 0.158546936 0.389353255 0.284519530 0.345528658 0.040320529
# Graph Descriptor
# 132
# 2
# 15 15 
# 5
# 0 2 0
# 0 12 0
# 0 0 1
# 1 15 1
# 1 17 1

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132_2_2013 Dupes Run TOTOPOL

CIF file