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CIF file

# This CIF file was created by TO_anneal version 1.009

data_46_2_865_bgbmin.cif
# energy = 0.053260
#FD = 18.27 T-atoms/1000 Angstroms^3

_cell_length_a           21.4303
_cell_length_b           8.1424
_cell_length_c           5.0178
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I m a 2'
_symmetry_Int_Tables_number 46

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.05421 0.36529 0.00000
O O_11_1 0.00000 0.00000 0.45140
O O_11_2 0.04674 0.28297 0.28910
O O_12_1 0.12300 0.45535 0.00000
Si Si2 0.18573 0.35379 0.07469
O O_22_1 0.18426 0.31058 0.39201
O O_22_2 0.25000 0.45434 0.00972

_iza_sc_Energy_eV_TO2 = 0.053260

_iza_sc_FrameworkDensity = 18.273666

_iza_sc_avgTD10 = 708.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 31 48 69 93 120 150 186 226 268 313 361 416 
1 4 8 14 25 42 63 84 110 148 186 214 250 310 371 408

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{2}
4.4.4.4.12_{2}.0

#MMJT_TO_anneal_parms 20 21.430257316 8.142362492 5.017836141 0.054209842 0.365289630 0.185728296 0.353794738 0.074687387 0.451397988 0.046737286 0.282966574 0.289096859 0.122996170 0.455352326 0.000000721 0.184260211 0.310575705 0.392005870 0.454342027 0.009724349 0.053259959
# Graph Descriptor
# 46
# 2
# 0 0 
# 5
# 0 4 0
# 0 10 0
# 0 0 1
# 1 10 1
# 1 14 1

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46_2_865 Dupes Run TOTOPOL

CIF file