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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_758_bgbmin.cif
# energy = 4.384038
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.2337
_cell_length_b           5.2337
_cell_length_c           15.1758
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 64 2 2'
_symmetry_Int_Tables_number 181

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 1.00000 0.69214 0.05990
O O_11_1 1.00000 1.00000 0.08226
O O_11_2 0.23094 0.00000 0.00000
O O_11_3 0.80492 0.19508 0.16667
O O_11_4 0.67919 0.35838 0.00000

_iza_sc_Energy_eV_TO2 = 4.384038

_iza_sc_FrameworkDensity = 33.333140

_iza_sc_avgTD10 = 1362.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 72 114 175 238 302 393 512 610 699 838 1007

loop_
_iza_sc_VertexSymbols
4.4.4.11_{38}.11_{4}.11_{34}

#MMJT_TO_anneal_parms 9 5.233737149 15.175764380 0.999999855 0.692140276 0.059900901 0.082263222 0.230942426 0.195078788 0.358379949 4.384037623
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 12 0
# 0 23 0
# 0 31 0
# 0 37 0

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181_1_758 Dupes Run TOTOPOL

CIF file