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CIF file

# This CIF file was created by TO_anneal version 1.009

data_155_2_8141_bgbmin.cif
# energy = 0.009074
#FD = 17.98 T-atoms/1000 Angstroms^3

_cell_length_a           8.5795
_cell_length_b           8.5795
_cell_length_c           31.4125
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3 2'
_symmetry_Int_Tables_number 155

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.46871 0.33393 0.03632
O O_11_1 0.48929 0.15654 0.03127
O O_11_2 0.33465 0.33465 0.00000
O O_12_1 0.38926 0.33333 0.08334
Si Si2 0.46810 0.33272 0.13035
O O_22_1 0.48985 0.15593 0.13540
O O_22_2 0.33333 0.33201 0.16667

_iza_sc_Energy_eV_TO2 = 0.009074

_iza_sc_FrameworkDensity = 17.978007

_iza_sc_avgTD10 = 730.000

loop_
_iza_sc_CoordinationSequence
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420 
1 4 8 16 32 49 67 93 123 149 188 230 268 314 369 420

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

#MMJT_TO_anneal_parms 19 8.579537679 31.412503855 0.468709843 0.333931459 0.036316965 0.468101930 0.332724108 0.130348527 0.489289383 0.156537605 0.031267429 0.334645331 0.389264245 0.333326606 0.083338999 0.489854617 0.155933282 0.135396712 0.332006910 0.009073824
# Graph Descriptor
# 155
# 2
# 0 0 
# 5
# 0 2 0
# 0 7 0
# 0 0 1
# 1 2 1
# 1 20 1

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155_2_8141 Dupes Run TOTOPOL

CIF file