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CIF file

# This CIF file was created by TO_anneal version 1.007

data_178a_1_1507_bgbmin.cif
# energy = 3.954772
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           4.8140
_cell_length_b           4.8140
_cell_length_c           8.9686
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 61 2 2'
_symmetry_Int_Tables_number 178

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.61740 0.23480 0.75000
O O_11_1 0.66667 0.33333 0.58333
O O_11_2 0.44656 0.00000 0.50000

_iza_sc_Energy_eV_TO2 = 3.954772

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1089.000

loop_
_iza_sc_CoordinationSequence
1 4 12 26 44 72 104 138 178 228 282 340 402 472 550 632

loop_
_iza_sc_VertexSymbols
5.5.5.5.5.8_{4}

#MMJT_TO_anneal_parms 5 4.814019562 8.968631523 0.234798001 0.333333313 0.446561575 3.954772212
# Graph Descriptor
# 178
# 1
# 5 
# 2
# 0 5 0
# 0 20 0

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178a_1_1507 Dupes Run TOTOPOL

CIF file