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CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_3_4433_bgbmin.cif
# energy = 0.016112
#FD = 20.99 T-atoms/1000 Angstroms^3

_cell_length_a           9.9457
_cell_length_b           9.9457
_cell_length_c           7.2295
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.66667 0.33333 0.22154
O O_11_1 0.66667 0.33333 0.00000
O O_13_1 0.56792 0.15471 0.29157
Si Si2 0.17180 0.00000 0.50000
O O_22_1 0.15275 0.15275 0.50000
O O_23_1 0.26310 0.00000 0.31453
Si Si3 0.41111 0.00000 0.22411
O O_33_1 0.39849 0.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.016112

_iza_sc_FrameworkDensity = 20.991174

_iza_sc_avgTD10 = 995.462

loop_
_iza_sc_CoordinationSequence
1 4 9 21 40 68 97 124 167 211 250 320 382 427 515 586 
1 4 10 26 40 58 94 124 164 222 250 308 382 420 510 588 
1 4 10 22 41 65 93 131 165 205 262 315 372 443 504 581

loop_
_iza_sc_VertexSymbols
4.7.4.7.4.7
3.8_{4}.7.7.7.7
4.7.4.7.7.8_{2}

#MMJT_TO_anneal_parms 13 9.945674024 7.229488252 0.221542934 0.171795035 0.411105410 0.224107518 0.567922172 0.154706708 0.291568490 0.152753721 0.263095529 0.314532648 0.398489899 0.016111595
# Graph Descriptor
# 189
# 3
# 2 12 14 
# 5
# 0 5 0
# 0 0 2
# 1 1 1
# 1 0 2
# 2 5 2

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189_3_4433 Dupes Run TOTOPOL

CIF file