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CIF file

# This CIF file was created by TO_anneal version 1.009

data_132_2_1951_bgbmin.cif
# energy = 0.427273
#FD = 18.89 T-atoms/1000 Angstroms^3

_cell_length_a           12.3553
_cell_length_b           12.3553
_cell_length_c           5.5474
_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 0.00000 0.36912 0.00000
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 0.00000 0.30380 0.25000
O O_12_1 0.13074 0.36668 0.50000
Si Si2 0.24512 0.42991 0.50000
O O_22_1 0.25497 0.50000 0.25000
O O_22_2 0.34080 0.34080 0.50000

_iza_sc_Energy_eV_TO2 = 0.427273

_iza_sc_FrameworkDensity = 18.893930

_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 12.355344163 5.547380902 0.000000015 0.369124076 0.245118332 0.429910380 0.303797335 0.130736945 0.366676581 0.254971778 0.340803346 0.427273326
# Graph Descriptor
# 132
# 2
# 14 15 
# 5
# 0 2 0
# 0 12 0
# 0 12 1
# 1 15 1
# 1 17 1

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132_2_1951 Dupes Run TOTOPOL

CIF file