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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_180_bgbmin.cif
# energy = 4.379547
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.3439
_cell_length_b           5.3439
_cell_length_c           14.5576
_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 0.33799 0.16900 0.07660
O O_11_1 0.00000 0.00000 0.08567
O O_11_2 0.24549 0.00000 0.50000
O O_11_3 0.63012 0.26024 0.50000
O O_11_4 0.31952 0.15976 0.33333

_iza_sc_Energy_eV_TO2 = 4.379547

_iza_sc_FrameworkDensity = 33.331295

_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 5.343852815 14.557588731 0.337992283 0.168995646 0.076599494 0.085671039 0.245491941 0.260244216 0.159761084 4.379547184
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 21 0
# 0 30 0
# 0 32 0

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181a_1_180 Dupes Run TOTOPOL

CIF file