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CIF file

# This CIF file was created by TO_anneal version 1.009

data_111_2_3666_bgbmin.cif
# energy = 0.574967
#FD = 19.69 T-atoms/1000 Angstroms^3

_cell_length_a           16.5695
_cell_length_b           16.5695
_cell_length_c           2.9598
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P -4 2 m'
_symmetry_Int_Tables_number 111

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23981 0.36611 0.00041
O O_11_1 0.26687 0.40740 0.50235
O O_11_2 0.27446 0.27446 0.00063
O O_12_1 0.14208 0.36110 0.97587
Si Si2 0.07202 0.40890 0.69610
O O_22_1 0.00000 0.35145 0.50000
O O_22_2 0.00000 0.42758 1.00000
O O_22_3 0.09958 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.574967

_iza_sc_FrameworkDensity = 19.689475

_iza_sc_avgTD10 = 778.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 34 46 63 95 133 164 193 234 296 355 401 450 
1 4 11 20 29 49 77 105 130 162 205 255 301 346 400 466

loop_
_iza_sc_VertexSymbols
4.5.4.5.16_{7}.0
4.5.5.6_{2}.5.16

#MMJT_TO_anneal_parms 19 16.569477159 2.959839942 0.239805735 0.366111367 0.000413949 0.072021851 0.408904856 0.696100935 0.266868669 0.407398544 0.502347447 0.274456390 0.000634547 0.142081748 0.361100072 0.975870478 0.351447857 0.427581651 0.099576823 0.574966537
# Graph Descriptor
# 111
# 2
# 0 0 
# 6
# 0 1 0
# 0 42 0
# 0 2 1
# 1 25 1
# 1 26 1
# 1 34 1

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111_2_3666 Dupes Run TOTOPOL

CIF file