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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181a_1_114_bgbmin.cif
# energy = 1.916611
#FD = 25.36 T-atoms/1000 Angstroms^3

_cell_length_a           5.9388
_cell_length_b           5.9388
_cell_length_c           15.4933
_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 0.30765 0.08788 0.10166
O O_11_1 0.00000 0.00000 0.09109
O O_11_2 0.50000 0.00000 0.15232
O O_11_3 0.30125 0.00000 0.50000
O O_11_4 0.28114 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 1.916611

_iza_sc_FrameworkDensity = 25.357549

_iza_sc_avgTD10 = 1239.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 68 108 156 213 277 349 429 516 611 714 825

loop_
_iza_sc_VertexSymbols
4.4.4.10_{6}.10_{2}.12_{54}

#MMJT_TO_anneal_parms 9 5.938817347 15.493281202 0.307647388 0.087884306 0.101664126 0.091093875 0.152322447 0.301249666 0.281141901 1.916611494
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 14 0
# 0 21 0
# 0 23 0

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181a_1_114 Dupes Run TOTOPOL

CIF file