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CIF file

# This CIF file was created by TO_anneal version 1.007

data_177_1_182_bgbmin.cif
# energy = 2.622429
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           9.4098
_cell_length_b           9.4098
_cell_length_c           4.6948
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6 2 2'
_symmetry_Int_Tables_number 177

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.44694 0.30915 0.25280
O O_11_1 0.50000 0.00000 0.25131
O O_11_2 0.32704 0.00000 0.00000
O O_11_3 0.57800 0.15601 0.50000
O O_11_4 0.33397 0.16698 0.50000

_iza_sc_Energy_eV_TO2 = 2.622429

_iza_sc_FrameworkDensity = 33.332497

_iza_sc_avgTD10 = 1367.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 42 70 109 171 254 313 370 459 561 651 752 869

loop_
_iza_sc_VertexSymbols
4.6.4.8_{6}.8_{6}.8_{6}

#MMJT_TO_anneal_parms 9 9.409819601 4.694833230 0.446943379 0.309149761 0.252798355 0.251308234 0.327037474 0.156007778 0.166982550 2.622428894
# Graph Descriptor
# 177
# 1
# 0 
# 4
# 0 7 0
# 0 10 0
# 0 23 0
# 0 29 0

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177_1_182 Dupes Run TOTOPOL

CIF file