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CIF file

# This CIF file was created by TO_anneal version 1.007

data_93_1_142_bgbmin.cif
# energy = 1.576570
#FD = 28.09 T-atoms/1000 Angstroms^3

_cell_length_a           5.4221
_cell_length_b           5.4221
_cell_length_c           9.6887
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 2 2'
_symmetry_Int_Tables_number 93

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.28488 0.20409 0.09421
O O_11_1 0.50000 1.00000 0.12593
O O_11_2 0.00000 0.21823 0.00000
O O_11_3 0.50000 0.28762 0.00000
O O_11_4 0.30262 0.30262 0.25000

_iza_sc_Energy_eV_TO2 = 1.576570

_iza_sc_FrameworkDensity = 28.085519

_iza_sc_avgTD10 = 1390.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 55 91 131 178 233 295 364 440 524 615 713 819

loop_
_iza_sc_VertexSymbols
4.8_{9}.6_{2}.8_{4}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 9 5.422147848 9.688684722 0.284884346 0.204088152 0.094210736 0.125925459 0.218228316 0.287615865 0.302620882 1.576570113
# Graph Descriptor
# 93
# 1
# 0 
# 4
# 0 6 0
# 0 9 0
# 0 12 0
# 0 18 0

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93_1_142 Dupes Run TOTOPOL

CIF file