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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_107_bgbmin.cif
# energy = 1.670717
#FD = 31.08 T-atoms/1000 Angstroms^3

_cell_length_a           5.7854
_cell_length_b           5.7854
_cell_length_c           5.7854
_cell_angle_alpha        87.3358
_cell_angle_beta         87.3358
_cell_angle_gamma        87.3358
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.58538 0.24651 0.24651
O O_11_1 0.37583 0.35941 0.11300
O O_11_2 0.23182 0.76818 0.00000
O O_11_3 0.68050 0.50000 0.31950

_iza_sc_Energy_eV_TO2 = 1.670717

_iza_sc_FrameworkDensity = 31.082670

_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 5.785404281 1.524297149 0.585379145 0.246511664 0.246509388 0.375829333 0.359407826 0.113004767 0.768180200 0.319499247 1.670716606
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 9 0
# 0 40 0
# 0 42 0

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155-2_1_107 Dupes Run TOTOPOL

CIF file