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CIF file

# This CIF file was created by TO_anneal version 1.009

data_124_2_20124_bgbmin.cif
# energy = 0.558362
#FD = 25.42 T-atoms/1000 Angstroms^3

_cell_length_a           8.3897
_cell_length_b           8.3897
_cell_length_c           17.8841
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 4/m c c'
_symmetry_Int_Tables_number 124

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22580 0.10194 0.16728
O O_11_1 0.08088 0.20371 0.13156
O O_11_2 0.15632 0.15632 0.25000
O O_12_1 0.41941 0.14874 0.15291
Si Si2 0.23775 0.50000 0.08008
O O_22_1 0.35347 0.35406 0.08261
O O_22_2 0.14859 0.49999 0.00000

_iza_sc_Energy_eV_TO2 = 0.558362

_iza_sc_FrameworkDensity = 25.420797

_iza_sc_avgTD10 = 787.000

loop_
_iza_sc_CoordinationSequence
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451 
1 4 9 19 35 52 72 100 131 163 201 244 290 340 393 451

loop_
_iza_sc_VertexSymbols
4.8_{2}.4.8_{2}.4.8_{2}
4.8_{2}.4.8_{2}.4.8_{2}

#MMJT_TO_anneal_parms 20 8.389698955 17.884139806 0.225798876 0.101943922 0.167278349 0.237745691 0.499999926 0.080075974 0.080876629 0.203713124 0.131558281 0.156322786 0.419405650 0.148737505 0.152914154 0.353472356 0.354059580 0.082612139 0.148589889 0.499991251 0.558362344
# Graph Descriptor
# 124
# 2
# 0 0 
# 5
# 0 5 0
# 0 13 0
# 0 6 1
# 1 6 1
# 1 22 1

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124_2_20124 Dupes Run TOTOPOL

CIF file