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CIF file

# This CIF file was created by TO_anneal version 1.007

data_155-2_1_458_bgbmin.cif
# energy = 0.009559
#FD = 18.86 T-atoms/1000 Angstroms^3

_cell_length_a           23.2229
_cell_length_b           23.2229
_cell_length_c           23.2229
_cell_angle_alpha        9.8489
_cell_angle_beta         9.8489
_cell_angle_gamma        9.8489
_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 0.42594 0.33524 0.18385
O O_11_1 0.42274 0.62318 0.17181
O O_11_2 0.67337 0.50000 0.32663
O O_11_3 0.50000 0.71735 0.28265

_iza_sc_Energy_eV_TO2 = 0.009559

_iza_sc_FrameworkDensity = 18.860528

_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 23.222918016 0.171895714 0.425941277 0.335242833 0.183852079 0.422735554 0.623179850 0.171810349 0.326626423 0.282651137 0.009559171
# Graph Descriptor
# 155-2
# 1
# 0 
# 3
# 0 15 0
# 0 42 0
# 0 50 0

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155-2_1_458 Dupes Run TOTOPOL

CIF file