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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_268_bgbmin.cif
# energy = 2.440219
#FD = 33.33 T-atoms/1000 Angstroms^3

_cell_length_a           5.9971
_cell_length_b           5.9971
_cell_length_c           5.9971
_cell_angle_alpha        106.9227
_cell_angle_beta         106.9227
_cell_angle_gamma        106.9227
_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 0.24174 0.71568 0.24173
O O_11_1 0.40759 0.21838 0.02000
O O_11_2 0.67194 0.50000 0.32806
O O_11_3 0.50000 0.77110 0.22890

_iza_sc_Energy_eV_TO2 = 2.440219

_iza_sc_FrameworkDensity = 33.333290

_iza_sc_avgTD10 = 1300.000

loop_
_iza_sc_CoordinationSequence
1 4 10 23 48 79 119 164 218 283 351 429 514 608 710 816

loop_
_iza_sc_VertexSymbols
4.8.4.8.6.8_{2}

#MMJT_TO_anneal_parms 10 5.997061020 1.866152591 0.241741586 0.715680742 0.241731942 0.407589746 0.218384264 0.019995196 0.328063183 0.228903195 2.440219082
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 11 0
# 0 50 0
# 0 62 0

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155-2_1_268 Dupes Run TOTOPOL

CIF file