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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_14424_bgbmin.cif
# energy = 0.208879
#FD = 18.84 T-atoms/1000 Angstroms^3

_cell_length_a           13.4755
_cell_length_b           13.4755
_cell_length_c           4.6774
_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 0.06568 0.39883 0.30581
O O_11_1 0.00000 0.40803 1.00000
O O_11_2 0.00000 0.32537 0.50000
O O_11_3 0.08967 0.50000 0.50000
O O_12_1 0.17548 0.34860 0.27268
Si Si2 0.26878 0.42585 0.23597
O O_22_1 0.23147 0.50000 1.00000
O O_22_2 0.29168 0.50000 0.50000
O O_22_3 0.36837 0.36837 0.13349

_iza_sc_Energy_eV_TO2 = 0.208879

_iza_sc_FrameworkDensity = 18.837534

_iza_sc_avgTD10 = 728.000

loop_
_iza_sc_CoordinationSequence
1 4 10 17 29 48 66 84 110 147 193 237 263 288 345 426 
1 4 11 22 33 46 66 94 127 158 185 216 264 324 377 422

loop_
_iza_sc_VertexSymbols
4.6_{3}.4.6_{4}.6_{2}.6_{3}
4.6.6.6_{5}.6_{2}.16_{6}

#MMJT_TO_anneal_parms 18 13.475538138 4.677391146 0.065676250 0.398834048 0.305809309 0.268776077 0.425854392 0.235973792 0.408027717 0.325368148 0.089666337 0.175484499 0.348597130 0.272676422 0.231474412 0.291682405 0.368372511 0.133494016 0.208878538
# Graph Descriptor
# 111
# 2
# 0 0 
# 7
# 0 24 0
# 0 25 0
# 0 34 0
# 0 0 1
# 1 33 1
# 1 34 1
# 1 42 1

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111_2_14424 Dupes Run TOTOPOL

CIF file