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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155_1_15_bgbmin.cif
# energy = 1.577488
#FD = 26.23 T-atoms/1000 Angstroms^3

_cell_length_a           8.3835
_cell_length_b           8.3835
_cell_length_c           11.2738
_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 0.28579 0.46278 0.06057
O O_11_1 0.17254 0.53542 0.00000
O O_11_2 0.26679 0.26679 0.00000
O O_11_3 0.15213 0.48547 0.16667

_iza_sc_Energy_eV_TO2 = 1.577488

_iza_sc_FrameworkDensity = 26.231108

_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 8.383540585 11.273799039 0.285786670 0.462776110 0.060567434 0.172542897 0.535416937 0.000000003 0.266791610 0.485467817 1.577488483
# Graph Descriptor
# 155
# 1
# 0 
# 3
# 0 3 0
# 0 7 0
# 0 9 0

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155_1_15 Dupes Run TOTOPOL

CIF file