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CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_4_3293_bgbmin.cif
# energy = 0.003759
#FD = 17.28 T-atoms/1000 Angstroms^3

_cell_length_a           21.3896
_cell_length_b           21.3896
_cell_length_c           14.0238
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.42799 0.08184 0.11243
O O_11_1 0.44691 0.09531 0.00000
O O_11_2 0.40693 0.00000 0.14012
O O_12_1 0.49794 0.13848 0.17333
O O_13_1 0.36082 0.09403 0.13615
Si Si2 0.52384 0.18782 0.26863
O O_22_1 0.60977 0.21955 0.28376
O O_22_2 0.50748 0.25374 0.25745
O O_24_1 0.48011 0.13846 0.35971
Si Si3 0.30412 0.08172 0.22056
O O_33_1 0.27401 0.13700 0.20618
O O_33_2 0.23699 0.00000 0.21613
O O_34_1 0.34338 0.09593 0.32321
Si Si4 0.39722 0.08229 0.38961
O O_44_1 0.38481 0.09541 0.50000
O O_44_2 0.38047 0.00000 0.37588

_iza_sc_Energy_eV_TO2 = 0.003759

_iza_sc_FrameworkDensity = 17.277031

_iza_sc_avgTD10 = 756.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423 
1 4 11 23 36 49 67 95 131 165 192 222 270 335 397 441 
1 4 9 17 29 47 72 100 127 155 190 233 280 327 376 432 
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.6_{2}.8_{2}
4.6.6_{2}.8_{3}.6_{2}.8_{3}
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 42 21.389641490 14.023759875 0.427985235 0.081835332 0.112434276 0.523837862 0.187820118 0.268633526 0.304115721 0.081720285 0.220563039 0.397215456 0.082291918 0.389606847 0.446913616 0.095313486 0.406928493 0.140115122 0.497939940 0.138484704 0.173332769 0.360819625 0.094028296 0.136148658 0.219546970 0.283755516 0.253737644 0.257450179 0.480108972 0.138459034 0.359713020 0.137003579 0.206181758 0.236986550 0.216130679 0.343378190 0.095929383 0.323212484 0.384806161 0.095411493 0.380473958 0.375883847 0.003759248
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 12
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 46 1
# 1 47 1
# 1 0 3
# 2 47 2
# 2 49 2
# 2 0 3
# 3 34 3
# 3 49 3

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191_4_3293 Dupes Run TOTOPOL

CIF file