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CIF file

# This CIF file was created by TO_anneal version 1.007

data_111_1_11_bgbmin.cif
# energy = 4.634438
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.7609
_cell_length_b           6.7609
_cell_length_c           5.2505
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.10173 0.49972 0.24912
O O_11_1 0.00000 0.33222 1.00000
O O_11_2 0.00000 0.33458 0.50000
O O_11_3 0.23476 0.50000 0.50000
O O_11_4 0.32855 0.32855 0.79601

_iza_sc_Energy_eV_TO2 = 4.634438

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1093.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 43 69 102 139 181 232 287 345 414 487 561 648

loop_
_iza_sc_VertexSymbols
4.6.6.6_{2}.6_{3}.8

#MMJT_TO_anneal_parms 10 6.760897882 5.250522132 0.101725637 0.499722298 0.249124773 0.332217147 0.334581342 0.234758471 0.328548052 0.796014119 4.634438131
# Graph Descriptor
# 111
# 1
# 0 
# 4
# 0 24 0
# 0 25 0
# 0 34 0
# 0 39 0

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111_1_11 Dupes Run TOTOPOL

CIF file