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CIF file

# This CIF file was created by TO_anneal version 1.007

data_160_1_3_bgbmin.cif
# energy = 0.000060
#FD = 19.17 T-atoms/1000 Angstroms^3

_cell_length_a           12.0952
_cell_length_b           12.0952
_cell_length_c           7.4114
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25012 0.25009 0.00000
O O_11_1 0.37645 0.32908 0.12365
O O_11_2 0.14135 0.28270 0.06350
O O_11_3 0.19676 0.09838 0.02255

_iza_sc_Energy_eV_TO2 = 0.000060

_iza_sc_FrameworkDensity = 19.169820

_iza_sc_avgTD10 = 791.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 34 52 74 100 130 164 202 244 290 340 394 452

loop_
_iza_sc_VertexSymbols
4.4.6.6.6.6

#MMJT_TO_anneal_parms 11 12.095163148 7.411401946 0.250124807 0.250086438 0.376454105 0.329075499 0.123648095 0.282695630 0.063502710 0.098378101 0.022548045 0.000060113
# Graph Descriptor
# 160
# 1
# 0 
# 3
# 0 10 0
# 0 27 0
# 0 33 0

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160_1_3 Dupes Run TOTOPOL

CIF file