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CIF file

# This CIF file was created by TO_anneal version 1.009

data_155_2_6_bgbmin.cif
# energy = 0.577521
#FD = 16.87 T-atoms/1000 Angstroms^3

_cell_length_a           9.7943
_cell_length_b           9.7943
_cell_length_c           25.6820
_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 0.15817 0.18532 0.05464
O O_11_1 0.16436 0.02454 0.05811
O O_11_2 0.25403 0.25403 0.00000
O O_12_1 0.22752 0.30710 0.10304
Si Si2 0.26477 0.48932 0.11285
O O_22_1 0.16613 0.55791 0.08603
O O_22_2 0.18738 0.52071 0.16667

_iza_sc_Energy_eV_TO2 = 0.577521

_iza_sc_FrameworkDensity = 16.873177

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

#MMJT_TO_anneal_parms 19 9.794296132 25.681983120 0.158174869 0.185315843 0.054642612 0.264774599 0.489320157 0.112845640 0.164357037 0.024543268 0.058108541 0.254025853 0.227515980 0.307104622 0.103040205 0.166125949 0.557914258 0.086026151 0.520710909 0.577521228
# Graph Descriptor
# 155
# 2
# 0 0 
# 5
# 0 1 0
# 0 7 0
# 0 0 1
# 1 3 1
# 1 9 1

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155_2_6 Dupes Run TOTOPOL

CIF file