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CIF file

# This CIF file was created by TO_anneal version 1.006

data_146_2_4971_bgbmin.cif
# energy = 0.009786
#FD = 17.78 T-atoms/1000 Angstroms^3

_cell_length_a           8.6388
_cell_length_b           8.6388
_cell_length_c           15.6605
_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 0.19703 0.19632 0.00000
O O_11_1 0.00069 0.17615 0.01109
O O_12_1 0.33334 0.33176 0.07163
O O_12_2 0.39477 0.33336 0.23830
Si Si2 0.46967 0.33267 0.14326
O O_22_1 0.49117 0.15718 0.13216

_iza_sc_Energy_eV_TO2 = 0.009786

_iza_sc_FrameworkDensity = 17.784177

_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 8.638769521 15.660452964 0.197028455 0.196316183 0.469670167 0.332668345 0.143263182 0.000690988 0.176154314 0.011091625 0.333339039 0.331763288 0.071631548 0.394768710 0.333359937 0.238297830 0.491165143 0.157183070 0.132155962 0.009786458
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 7 0
# 0 0 1
# 0 20 1
# 1 8 1

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146_2_4971 Dupes Run TOTOPOL

CIF file