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CIF file

# This CIF file was created by TO_anneal version 1.009

data_112_2_29346_bgbmin.cif
# energy = 0.551622
#FD = 22.43 T-atoms/1000 Angstroms^3

_cell_length_a           8.5126
_cell_length_b           8.5126
_cell_length_c           9.8456
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 c'
_symmetry_Int_Tables_number 112

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05919 0.32688 0.12755
O O_11_1 0.00000 0.50000 0.13007
O O_11_2 0.00000 0.22366 0.25000
O O_12_1 0.24804 0.29768 0.12570
O O_12_2 0.04595 0.30350 0.50000
Si Si2 0.32839 0.12205 0.15671
O O_22_1 0.50000 0.14629 0.25000
O O_22_2 0.22503 0.00000 0.25000

_iza_sc_Energy_eV_TO2 = 0.551622

_iza_sc_FrameworkDensity = 22.426243

_iza_sc_avgTD10 = 1169.500

loop_
_iza_sc_CoordinationSequence
1 4 11 24 42 72 108 148 195 250 304 383 459 520 626 712 
1 4 11 23 45 73 109 152 190 250 322 376 451 546 611 711

loop_
_iza_sc_VertexSymbols
4.6.5_{2}.6.6.10_{2}
4.6.5.6.5.10_{4}

#MMJT_TO_anneal_parms 18 8.512575925 9.845583393 0.059193086 0.326881574 0.127549497 0.328390024 0.122050965 0.156711772 0.130069116 0.223661122 0.248041412 0.297683842 0.125698674 0.045951783 0.303504115 0.499999957 0.146289260 0.225030636 0.551622026
# Graph Descriptor
# 112
# 2
# 0 0 
# 6
# 0 2 0
# 0 13 0
# 0 0 1
# 0 9 1
# 1 14 1
# 1 15 1

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112_2_29346 Dupes Run TOTOPOL

CIF file