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CIF file

# This CIF file was created by TO_anneal version 1.011

data_166_3_227_bgbmin.cif
# energy = 0.120558
#FD = 24.39 T-atoms/1000 Angstroms^3

_cell_length_a           19.4115
_cell_length_b           19.4115
_cell_length_c           13.5704
_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 0.42450 0.42399 0.12045
O O_11_1 0.42130 0.42130 0.00000
O O_11_2 0.33333 0.38283 0.16667
O O_11_3 0.48359 0.51641 0.15467
O O_12_1 0.46557 0.37175 0.15756
Si Si2 0.42249 0.28121 0.11859
O O_22_1 0.33333 0.23698 0.16667
O O_22_2 0.46688 0.23344 0.15724
O O_23_1 0.28673 0.43063 0.00332
Si Si3 0.33210 0.52094 0.04946
O O_33_1 0.33333 0.51727 0.16667
O O_33_2 0.42390 0.57610 0.01345
O O_33_3 0.28172 0.56343 0.02040

_iza_sc_Energy_eV_TO2 = 0.120558

_iza_sc_FrameworkDensity = 24.388262

_iza_sc_avgTD10 = 952.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 63 93 129 171 221 276 335 402 474 546 624 
1 4 9 18 33 53 79 115 160 208 255 304 365 443 532 618 
1 4 9 16 26 44 74 114 158 200 245 303 373 443 508 582

loop_
_iza_sc_VertexSymbols
4.4.6.8_{2}.8.8_{2}
4.4.4.6.8.16_{5}
4.4.4.6.6.8

#MMJT_TO_anneal_parms 29 19.411530926 13.570401552 0.424497147 0.423989315 0.120446427 0.422490200 0.281205614 0.118585210 0.332102924 0.520941183 0.049458989 0.421295262 0.382832464 0.516410288 0.154673443 0.465569736 0.371754586 0.157556460 0.236984200 0.233441900 0.157240682 0.286730239 0.430625369 0.003316807 0.517267540 0.576100267 0.013454125 0.563433588 0.020398707 0.120557593
# Graph Descriptor
# 166
# 3
# 0 0 0 
# 10
# 0 7 0
# 0 20 0
# 0 34 0
# 0 0 1
# 1 20 1
# 1 37 1
# 1 7 2
# 2 20 2
# 2 34 2
# 2 35 2

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166_3_227 Dupes Run TOTOPOL

CIF file