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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_443246_bgbmin.cif
# energy = 0.793638
#FD = 25.75 T-atoms/1000 Angstroms^3

_cell_length_a           8.1545
_cell_length_b           8.1545
_cell_length_c           18.6915
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36191 0.11442 0.04628
O O_11_1 0.50000 1.00000 0.00301
O O_11_2 0.19713 0.19713 0.00000
O O_12_1 0.48032 0.26844 0.05870
O O_12_2 0.31621 0.48061 0.12499
Si Si2 0.34385 0.65345 0.07820
O O_22_1 0.21992 0.75000 0.12500
O O_22_2 0.29240 0.70760 0.00000

_iza_sc_Energy_eV_TO2 = 0.793638

_iza_sc_FrameworkDensity = 25.745776

_iza_sc_avgTD10 = 1329.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 41 77 125 167 225 299 375 447 547 646 744 863 
1 4 10 24 41 77 116 156 224 298 359 442 539 635 724 868

loop_
_iza_sc_VertexSymbols
4.7_{7}.4.11_{9}.7.7_{3}
4.7_{3}.4.7_{4}.7.7_{3}

#MMJT_TO_anneal_parms 18 8.154545567 18.691513073 0.361907927 0.114422299 0.046276430 0.343845408 0.653452986 0.078199705 0.003011077 0.197128626 0.480322040 0.268442133 0.058704234 0.316214870 0.480609035 0.124990626 0.219923917 0.707597146 0.793637973
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 6 0
# 0 15 0
# 0 7 1
# 0 13 1
# 1 14 1
# 1 22 1

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98_2_443246 Dupes Run TOTOPOL

CIF file