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CIF file

# This CIF file was created by TO_anneal version 1.007

data_181_1_834_bgbmin.cif
# energy = 3.815030
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.4977
_cell_length_b           5.4977
_cell_length_c           13.7535
_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 0.72349 0.20969 0.09850
O O_11_1 0.36176 0.09779 0.16667
O O_11_2 0.72508 0.00000 0.00000
O O_11_3 0.69587 0.39173 0.00000

_iza_sc_Energy_eV_TO2 = 3.815030

_iza_sc_FrameworkDensity = 33.332753

_iza_sc_avgTD10 = 1456.000

loop_
_iza_sc_CoordinationSequence
1 4 11 24 48 86 128 182 248 320 404 494 596 702 820 944

loop_
_iza_sc_VertexSymbols
4.10_{8}.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 10 5.497720936 13.753525993 0.723488521 0.209694352 0.098503449 0.361756155 0.097791137 0.166665117 0.725077769 0.391733638 3.815029836
# Graph Descriptor
# 181
# 1
# 0 
# 3
# 0 14 0
# 0 19 0
# 0 34 0

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181_1_834 Dupes Run TOTOPOL

CIF file