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CIF file

# This CIF file was created by TO_anneal version 1.007

data_180a_1_2075_bgbmin.cif
# energy = 4.823513
#FD = 29.92 T-atoms/1000 Angstroms^3

_cell_length_a           9.5298
_cell_length_b           9.5298
_cell_length_c           5.0993
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 62 2 2'
_symmetry_Int_Tables_number 180

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.51133 0.17091 0.73419
O O_11_1 0.37621 0.00000 0.50000
O O_11_2 0.54994 0.27497 0.16667
O O_11_3 0.58054 0.16108 0.50000
O O_11_4 0.56803 0.13607 1.00000

_iza_sc_Energy_eV_TO2 = 4.823513

_iza_sc_FrameworkDensity = 29.920911

_iza_sc_avgTD10 = 1003.000

loop_
_iza_sc_CoordinationSequence
1 4 11 22 37 58 88 129 178 217 258 319 385 451 519 592

loop_
_iza_sc_VertexSymbols
4.6_{3}.6_{2}.6_{2}.6_{3}.16_{15}

#MMJT_TO_anneal_parms 9 9.529784020 5.099289662 0.511327447 0.170913446 0.734188330 0.376207952 0.274967835 0.161081971 0.136069393 4.823512905
# Graph Descriptor
# 180
# 1
# 0 
# 4
# 0 24 0
# 0 31 0
# 0 36 0
# 0 37 0

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180a_1_2075 Dupes Run TOTOPOL

CIF file