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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_685_bgbmin.cif
# energy = 4.161571
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.5517
_cell_length_b           5.5517
_cell_length_c           13.4873
_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 1.00000 0.67577 0.05264
O O_11_1 1.00000 0.50000 0.14473
O O_11_2 0.21580 0.00000 0.00000
O O_11_3 0.87179 0.12821 0.16667
O O_11_4 0.68467 0.36934 0.00000

_iza_sc_Energy_eV_TO2 = 4.161571

_iza_sc_FrameworkDensity = 33.333333

_iza_sc_avgTD10 = 1269.000

loop_
_iza_sc_CoordinationSequence
1 4 11 23 46 76 113 163 212 273 347 427 510 596 703 813

loop_
_iza_sc_VertexSymbols
4.5_{2}.5.8.5.8_{2}

#MMJT_TO_anneal_parms 9 5.551671308 13.487280239 0.999999986 0.675774879 0.052636191 0.144725707 0.215797987 0.128206481 0.369335054 4.161571433
# Graph Descriptor
# 181
# 1
# 0 
# 4
# 0 11 0
# 0 23 0
# 0 31 0
# 0 37 0

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181_1_685 Dupes Run TOTOPOL

CIF file