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CIF file

# This CIF file was created by TO_anneal version 1.009

data_160-2_2_338_bgbmin.cif
# energy = 0.752930
#FD = 26.42 T-atoms/1000 Angstroms^3

_cell_length_a           9.2615
_cell_length_b           9.2615
_cell_length_c           9.2615
_cell_angle_alpha        114.7583
_cell_angle_beta         114.7583
_cell_angle_gamma        114.7583
_symmetry_space_group_name_H-M  'R 3 m'
_symmetry_Int_Tables_number 160
_space_group.IT_coordinate_system_code 'r'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.98610 0.48215 0.17439
O O_11_1 0.74622 0.28319 0.09922
O O_11_2 0.36287 0.00171 0.00171
O O_12_1 0.57720 0.39467 0.20332
Si Si2 0.79765 0.61105 0.29870
O O_22_1 0.68458 0.49968 0.03426
O O_22_2 0.79949 0.79949 0.42362

_iza_sc_Energy_eV_TO2 = 0.752930

_iza_sc_FrameworkDensity = 26.418013

_iza_sc_avgTD10 = 932.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546 
1 4 10 21 36 59 89 118 152 197 245 292 348 415 481 546

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.8_{7}.6_{2}.8_{5}
4.6_{2}.4.8_{7}.6_{2}.8_{5}

#MMJT_TO_anneal_parms 21 9.261508704 2.002909685 0.986102364 0.482152570 0.174391670 0.797645066 0.611052190 0.298704795 0.746217686 0.283194526 0.099217322 0.362867790 0.001705606 0.577198281 0.394669310 0.203319530 0.684578895 0.499682864 0.034259182 0.799485745 0.423623760 0.752929520
# Graph Descriptor
# 160-2
# 2
# 0 0 
# 5
# 0 17 0
# 0 41 0
# 0 17 1
# 1 17 1
# 1 47 1

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160-2_2_338 Dupes Run TOTOPOL

CIF file