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CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_523846_bgbmin.cif
# energy = 0.385261
#FD = 24.68 T-atoms/1000 Angstroms^3

_cell_length_a           9.3451
_cell_length_b           9.3451
_cell_length_c           14.8466
_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 0.34752 0.13793 0.05499
O O_11_1 0.39380 0.25000 0.12500
O O_11_2 0.20741 0.20741 0.00000
O O_12_1 0.31610 0.49527 0.12500
O O_12_2 0.49997 0.13373 0.00000
Si Si2 0.22418 0.60525 0.06759
O O_22_1 0.15703 0.75000 0.12500
O O_22_2 0.33652 0.66348 0.00000

_iza_sc_Energy_eV_TO2 = 0.385261

_iza_sc_FrameworkDensity = 24.680632

_iza_sc_avgTD10 = 1131.000

loop_
_iza_sc_CoordinationSequence
1 4 9 21 44 72 101 140 192 243 294 357 432 512 589 668 
1 4 11 24 43 73 109 143 188 244 301 363 432 506 591 683

loop_
_iza_sc_VertexSymbols
4.4.4.8_{4}.6.10_{8}
4.6.6.8_{2}.8_{2}.8_{7}

#MMJT_TO_anneal_parms 18 9.345071564 14.846649096 0.347517980 0.137925530 0.054992598 0.224179067 0.605245383 0.067585915 0.393799293 0.207409449 0.316096601 0.495272779 0.124999595 0.499968707 0.133731590 0.000000215 0.157029041 0.663479897 0.385260708
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 13 0
# 0 15 0
# 0 13 1
# 0 15 1
# 1 14 1
# 1 22 1

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98_2_523846 Dupes Run TOTOPOL

CIF file