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CIF file

# This CIF file was created by TO_anneal version 1.007

data_179a_1_96_bgbmin.cif
# energy = 1.089791
#FD = 24.96 T-atoms/1000 Angstroms^3

_cell_length_a           9.2591
_cell_length_b           9.2591
_cell_length_c           6.4751
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 65 2 2'
_symmetry_Int_Tables_number 179

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.52287 0.16860 0.56421
O O_11_1 0.51927 0.20807 0.10072
O O_11_2 0.34208 0.00000 0.50000
O O_11_3 0.53650 0.07300 0.75000

_iza_sc_Energy_eV_TO2 = 1.089791

_iza_sc_FrameworkDensity = 24.960922

_iza_sc_avgTD10 = 1047.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 39 63 99 139 172 219 277 335 392 467 544 625

loop_
_iza_sc_VertexSymbols
4.7_{3}.4.14_{15}.7_{3}.7_{5}

#MMJT_TO_anneal_parms 10 9.259137834 6.475135982 0.522868738 0.168601100 0.564206082 0.519272155 0.208066070 0.100716845 0.342082933 0.073004473 1.089790709
# Graph Descriptor
# 179
# 1
# 0 
# 3
# 0 6 0
# 0 22 0
# 0 33 0

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179a_1_96 Dupes Run TOTOPOL

CIF file