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CIF file

# This CIF file was created by TO_anneal version 1.007

data_111_1_7_bgbmin.cif
# energy = 3.944737
#FD = 28.35 T-atoms/1000 Angstroms^3

_cell_length_a           7.2348
_cell_length_b           7.2348
_cell_length_c           5.3911
_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 0.00000 0.35942 0.20315
O O_11_1 0.00000 0.22558 1.00000
O O_11_2 0.00000 0.32527 0.50000
O O_11_3 0.15426 0.50000 1.00000
O O_11_4 0.20364 0.20364 0.80739

_iza_sc_Energy_eV_TO2 = 3.944737

_iza_sc_FrameworkDensity = 28.350608

_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 7.234790023 5.391079668 0.000000008 0.359423978 0.203151804 0.225583066 0.325274570 0.154264160 0.203637491 0.807394374 3.944737478
# Graph Descriptor
# 111
# 1
# 0 
# 4
# 0 24 0
# 0 25 0
# 0 33 0
# 0 36 0

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111_1_7 Dupes Run TOTOPOL

CIF file