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CIF file

# This CIF file was created by TO_anneal version 1.009

data_146_2_4972_bgbmin.cif
# energy = 0.007478
#FD = 20.95 T-atoms/1000 Angstroms^3

_cell_length_a           7.9125
_cell_length_b           7.9125
_cell_length_c           15.8479
_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 0.21660 0.21575 0.00000
O O_11_1 0.00082 0.19292 0.00002
O O_12_1 0.33520 0.33290 0.08343
O O_12_2 0.33164 0.33215 0.25010
Si Si2 0.33377 0.45079 0.16665
O O_22_1 0.14107 0.47398 0.16645

_iza_sc_Energy_eV_TO2 = 0.007478

_iza_sc_FrameworkDensity = 20.947942

_iza_sc_avgTD10 = 979.000

loop_
_iza_sc_CoordinationSequence
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566 
1 4 10 26 40 66 90 126 160 206 250 306 360 426 490 566

loop_
_iza_sc_VertexSymbols
3.7.7.7.7_{2}.7_{2}
3.7.7.7.7_{2}.7_{2}

#MMJT_TO_anneal_parms 19 7.912514732 15.847889603 0.216596418 0.215754988 0.333774894 0.450790542 0.166646949 0.000822936 0.192919563 0.000017762 0.335200217 0.332902122 0.083426144 0.331637388 0.332151746 0.250104798 0.141069667 0.473978292 0.166454728 0.007477986
# Graph Descriptor
# 146
# 2
# 0 0 
# 4
# 0 7 0
# 0 0 1
# 0 20 1
# 1 9 1

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146_2_4972 Dupes Run TOTOPOL

CIF file