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CIF file

# This CIF file was created by TO_anneal version 1.007

data_111_1_12_bgbmin.cif
# energy = 0.195538
#FD = 22.91 T-atoms/1000 Angstroms^3

_cell_length_a           8.9042
_cell_length_b           8.9042
_cell_length_c           4.4040
_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 0.10429 0.34458 0.30139
O O_11_1 0.00000 0.36284 1.00000
O O_11_2 0.00000 0.23435 0.50000
O O_11_3 0.14197 0.50000 0.50000
O O_11_4 0.25954 0.25954 0.21408

_iza_sc_Energy_eV_TO2 = 0.195538

_iza_sc_FrameworkDensity = 22.911460

_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 8.904209665 4.403991507 0.104288542 0.344582490 0.301389436 0.362835380 0.234349484 0.141966109 0.259536125 0.214084083 0.195538326
# Graph Descriptor
# 111
# 1
# 0 
# 4
# 0 24 0
# 0 25 0
# 0 34 0
# 0 42 0

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111_1_12 Dupes Run TOTOPOL

CIF file