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CIF file

# This CIF file was created by TO_anneal version 1.006

data_132_2_1966_bgbmin.cif
# energy = 0.819687
#FD = 24.17 T-atoms/1000 Angstroms^3

_cell_length_a           10.7869
_cell_length_b           10.7869
_cell_length_c           5.6898
_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 0.04975 0.36062 0.00000
O O_11_1 0.00000 0.50000 0.50000
O O_11_2 0.00000 0.29654 0.25000
O O_12_1 0.20076 0.37554 0.00000
Si Si2 0.28813 0.50000 0.50000
O O_22_1 0.22316 0.50000 0.25000
O O_22_2 0.41934 0.41934 0.00000

_iza_sc_Energy_eV_TO2 = 0.819687

_iza_sc_FrameworkDensity = 24.167364

_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 10.786892486 5.689813193 0.049754551 0.360619307 0.288131992 0.499999948 0.296536705 0.200762720 0.375543265 0.223158004 0.419335710 0.819686519
# Graph Descriptor
# 132
# 2
# 14 15 
# 5
# 0 2 0
# 0 12 0
# 0 15 1
# 1 15 1
# 1 21 1

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132_2_1966 Dupes Run TOTOPOL

CIF file