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CIF file

# This CIF file was created by TO_anneal version 1.009

data_155_2_2035_bgbmin.cif
# energy = 0.724307
#FD = 17.62 T-atoms/1000 Angstroms^3

_cell_length_a           9.3381
_cell_length_b           9.3381
_cell_length_c           27.0597
_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 0.18273 0.00000 0.05019
O O_11_1 0.15695 0.15608 0.04973
O O_11_2 0.28188 0.00000 0.00000
O O_12_1 0.08415 0.28835 0.10084
Si Si2 0.23920 0.47644 0.11219
O O_22_1 0.15429 0.57714 0.08817
O O_22_2 0.33333 0.50982 0.16667

_iza_sc_Energy_eV_TO2 = 0.724307

_iza_sc_FrameworkDensity = 17.616935

_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 9.338122827 27.059661023 0.182730006 0.000002390 0.050192297 0.239202357 0.476438500 0.112193470 0.156947784 0.156078496 0.049726194 0.281881861 0.084146113 0.288354709 0.100843415 0.154286001 0.577142367 0.088173265 0.509821375 0.724307430
# Graph Descriptor
# 155
# 2
# 0 0 
# 5
# 0 1 0
# 0 11 0
# 0 4 1
# 1 3 1
# 1 20 1

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155_2_2035 Dupes Run TOTOPOL

CIF file