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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_2726_bgbmin.cif
# energy = 0.272507
#FD = 24.10 T-atoms/1000 Angstroms^3

_cell_length_a           18.4844
_cell_length_b           18.4844
_cell_length_c           15.1440
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'R -3 m'
_symmetry_Int_Tables_number 166

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34359 0.25706 0.05711
O O_11_1 0.27906 0.27906 0.00000
O O_11_2 0.33333 0.24547 0.16667
O O_11_3 0.35198 0.17599 0.01839
O O_12_1 0.42570 0.34808 0.04453
Si Si2 0.42830 0.40872 0.12679
O O_22_1 0.33333 0.38451 0.16667
O O_22_2 0.49068 0.50932 0.10525
O O_23_1 0.47650 0.38353 0.19601
Si Si3 0.14407 0.14453 0.10632
O O_33_1 0.14003 0.14003 0.00000
O O_33_2 0.05014 0.10028 0.14403
O O_33_3 0.18911 0.09456 0.14281

_iza_sc_Energy_eV_TO2 = 0.272507

_iza_sc_FrameworkDensity = 24.101441

_iza_sc_avgTD10 = 1067.333

loop_
_iza_sc_CoordinationSequence
1 4 10 23 44 73 109 148 192 242 297 360 433 513 596 683 
1 4 10 22 39 61 92 130 175 230 290 351 416 488 568 656 
1 4 9 17 31 55 90 132 176 220 270 335 414 498 580 660

loop_
_iza_sc_VertexSymbols
4.8_{4}.4.8_{5}.6.8_{4}
4.4.6.8_{2}.8_{3}.8_{4}
4.4.4.6.6.8_{4}

#MMJT_TO_anneal_parms 29 18.484366215 15.144013603 0.343591662 0.257060690 0.057108022 0.428298274 0.408720261 0.126793355 0.144072310 0.144532215 0.106323082 0.279059347 0.245466448 0.175991795 0.018386230 0.425695345 0.348080801 0.044525168 0.384514848 0.509315992 0.105253190 0.476500828 0.383534891 0.196009676 0.140034514 0.100279428 0.144028186 0.094556349 0.142805538 0.272507377
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 10
# 0 7 0
# 0 20 0
# 0 37 0
# 0 0 1
# 1 20 1
# 1 34 1
# 1 20 2
# 2 7 2
# 2 35 2
# 2 37 2

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166_3_2726 Dupes Run TOTOPOL

CIF file