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CIF file

# This CIF file was created by TO_anneal version 1.006

data_146_2_5465_bgbmin.cif
# energy = 0.514144
#FD = 15.04 T-atoms/1000 Angstroms^3

_cell_length_a           10.4986
_cell_length_b           10.4986
_cell_length_c           12.5351
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R 3'
_symmetry_Int_Tables_number 146

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07596 0.17462 0.00000
O O_11_1 0.58450 0.16900 0.28904
O O_12_1 0.00879 0.15358 0.12068
O O_12_2 0.33350 0.11853 0.28445
Si Si2 0.16699 0.04765 0.24439
O O_22_1 0.11155 0.15993 0.28752

_iza_sc_Energy_eV_TO2 = 0.514144

_iza_sc_FrameworkDensity = 15.043451

_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 10.498646691 12.535098675 0.075959874 0.174618170 0.166992842 0.047647306 0.244388423 0.584497385 0.168998420 0.289035361 0.008785720 0.153576617 0.120680974 0.333497071 0.118526239 0.284445393 0.111550888 0.159929359 0.287517165 0.514143876
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 7 0
# 0 7 1
# 0 20 1
# 1 7 1

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146_2_5465 Dupes Run TOTOPOL

CIF file