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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155_1_20_bgbmin.cif
# energy = 1.911827
#FD = 27.31 T-atoms/1000 Angstroms^3

_cell_length_a           7.9639
_cell_length_b           7.9639
_cell_length_c           12.0004
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.20904 0.42612 0.05164
O O_11_1 0.17705 0.58853 0.00000
O O_11_2 0.00000 0.22554 0.00000
O O_11_3 0.33333 0.44068 0.16667

_iza_sc_Energy_eV_TO2 = 1.911827

_iza_sc_FrameworkDensity = 27.308013

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 56 81 121 158 210 259 323 384 460 533 621

loop_
_iza_sc_VertexSymbols
3.10_{4}.4.10_{6}.4.10_{6}

#MMJT_TO_anneal_parms 10 7.963945477 12.000386110 0.209036081 0.426122266 0.051642693 0.177053285 0.588526637 0.000000678 0.225538942 0.440678373 1.911826808
# Graph Descriptor
# 155
# 1
# 0 
# 3
# 0 3 0
# 0 17 0
# 0 20 0

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155_1_20 Dupes Run TOTOPOL

CIF file