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CIF file

# This CIF file was created by TO_anneal version 1.007

data_112_1_16_bgbmin.cif
# energy = 4.922182
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.6503
_cell_length_b           6.6503
_cell_length_c           5.4267
_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 0.22426 0.49999 0.16020
O O_11_1 0.00000 0.50000 0.01444
O O_11_2 0.00000 0.33156 0.25000
O O_11_3 0.34623 0.31645 0.10757

_iza_sc_Energy_eV_TO2 = 4.922182

_iza_sc_FrameworkDensity = 33.333307

_iza_sc_avgTD10 = 1299.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 44 75 116 164 220 284 356 436 524 620 724 836

loop_
_iza_sc_VertexSymbols
4.6_{2}.6.6.6.6

#MMJT_TO_anneal_parms 10 6.650267220 5.426669820 0.224259854 0.499986615 0.160203135 0.014435175 0.331559531 0.346231453 0.316451018 0.107566715 4.922182308
# Graph Descriptor
# 112
# 1
# 0 
# 3
# 0 2 0
# 0 13 0
# 0 23 0

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112_1_16 Dupes Run TOTOPOL

CIF file