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CIF file

# This CIF file was created by TO_anneal version 1.006

data_129_2_68_bgbmin.cif
# energy = 0.134599
#FD = 20.05 T-atoms/1000 Angstroms^3

_cell_length_a           10.3392
_cell_length_b           10.3392
_cell_length_c           7.4642
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_space_group_name_H-M_alt  'P 4/n m m:1'
_symmetry_Int_Tables_number 129

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.14105 0.35895 0.00000
O O_11_1 0.00000 0.31343 0.07806
O O_11_2 0.25000 0.25000 0.00000
O O_12_1 0.36754 0.13246 0.21476
Si Si2 0.35648 0.14352 0.42978
O O_22_1 0.31841 0.00000 0.50000
O O_22_2 0.25000 0.25000 0.50000

_iza_sc_Energy_eV_TO2 = 0.134599

_iza_sc_FrameworkDensity = 20.052365

_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 12 10.339182268 7.464178266 0.358952439 0.000000021 0.143522448 0.429780788 0.313434464 0.078062922 0.132464617 0.214764587 0.318414253 0.499999974 0.134598581
# Graph Descriptor
# 129
# 2
# 12 12 
# 5
# 0 4 0
# 0 16 0
# 0 16 1
# 1 5 1
# 1 17 1

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129_2_68 Dupes Run TOTOPOL

CIF file