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CIF file

# This CIF file was created by TO_anneal version 1.007

data_167-2_1_10_bgbmin.cif
# energy = 4.183038
#FD = 35.63 T-atoms/1000 Angstroms^3

_cell_length_a           8.2638
_cell_length_b           8.2638
_cell_length_c           8.2638
_cell_angle_alpha        46.5603
_cell_angle_beta         46.5603
_cell_angle_gamma        46.5603
_symmetry_space_group_name_H-M  'R -3 c'
_symmetry_Int_Tables_number 167
_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 0.78966 0.77790 0.51550
O O_11_1 0.49521 0.40757 0.25291
O O_11_2 1.12331 0.37669 0.25000
O O_11_3 1.00000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 4.183038

_iza_sc_FrameworkDensity = 35.625494

_iza_sc_avgTD10 = 794.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 70 101 135 166 212 262 305 359 427 489

loop_
_iza_sc_VertexSymbols
3.9_{3}.4.9_{2}.4.9_{3}

#MMJT_TO_anneal_parms 9 8.263837569 0.812631403 0.789664647 0.777903260 0.515498491 0.495210252 0.407565380 0.252912340 0.376692870 4.183038434
# Graph Descriptor
# 167-2
# 1
# 0 
# 3
# 0 7 0
# 0 43 0
# 0 50 0

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167-2_1_10 Dupes Run TOTOPOL

CIF file