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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_158_bgbmin.cif
# energy = 4.109963
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           6.4174
_cell_length_b           6.4174
_cell_length_c           6.4174
_cell_angle_alpha        112.1964
_cell_angle_beta         112.1964
_cell_angle_gamma        112.1964
_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 0.14733 0.37855 0.00268
O O_11_1 0.68434 0.75688 0.24312
O O_11_2 0.50000 0.99999 0.00001
O O_11_3 0.87560 0.12440 0.00000

_iza_sc_Energy_eV_TO2 = 4.109963

_iza_sc_FrameworkDensity = 33.328820

_iza_sc_avgTD10 = 1419.000

loop_
_iza_sc_CoordinationSequence
1 4 10 24 54 86 133 179 240 307 381 464 554 656 765 875

loop_
_iza_sc_VertexSymbols
4.8.4.8.8_{2}.9_{13}

#MMJT_TO_anneal_parms 10 6.417354401 1.958195815 0.147329157 0.378553660 0.002682449 0.684340873 0.756879507 0.243120467 0.000014641 0.124403438 4.109962729
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 10 0
# 0 35 0
# 0 45 0

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155-2_1_158 Dupes Run TOTOPOL

CIF file