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CIF file

# This CIF file was created by TO_anneal version 1.009

data_121_2_10714_bgbmin.cif
# energy = 0.035563
#FD = 17.58 T-atoms/1000 Angstroms^3

_cell_length_a           16.7001
_cell_length_b           16.7001
_cell_length_c           4.8945
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4 2 m'
_symmetry_Int_Tables_number 121

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.09406 0.33071 0.06829
O O_11_1 0.15924 0.50000 0.50000
O O_11_2 0.10780 0.35262 0.38710
O O_12_1 0.26047 0.37591 0.50000
Si Si2 0.28524 0.28524 0.41362
O O_22_1 0.27358 0.27358 0.08494

_iza_sc_Energy_eV_TO2 = 0.035563

_iza_sc_FrameworkDensity = 17.581659

_iza_sc_avgTD10 = 689.000

loop_
_iza_sc_CoordinationSequence
1 4 10 19 30 45 65 89 115 142 175 214 255 297 341 393 
1 4 8 16 30 44 59 82 115 148 170 200 252 306 344 378

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12
4.4.4.4.12.16_{2}

#MMJT_TO_anneal_parms 16 16.700131232 4.894537042 0.094061505 0.330709750 0.068287841 0.285240029 0.413622872 0.159236611 0.107803514 0.352618908 0.387101837 0.260466327 0.375906101 0.499997305 0.273581646 0.084937114 0.035563274
# Graph Descriptor
# 121
# 2
# 0 13 
# 4
# 0 22 0
# 0 36 0
# 0 9 1
# 1 8 1

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121_2_10714 Dupes Run TOTOPOL

CIF file