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CIF file

# This CIF file was created by the TO_anneal program

data_191_4_5739p_bgbmin.cif
# energy = 0.007741
#FD = 15.74 T-atoms/1000 Angstroms^3

_cell_length_a           28.0237
_cell_length_b           28.0237
_cell_length_c           7.8470
_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 0.23115 0.06171 0.19959
O O_11_1 0.24642 0.06558 0.00000
O O_11_2 0.21163 0.10581 0.24452
O O_11_3 0.18207 0.00000 0.24455
O O_12_1 0.28544 0.07553 0.30980
Si Si2 0.35039 0.12150 0.30795
O O_22_1 0.37452 0.13094 0.50000
O O_22_2 0.35818 0.17909 0.23420
O O_23_1 0.38350 0.10065 0.18893
Si Si3 0.41232 0.06294 0.18958
O O_33_1 0.43670 0.06453 0.00000
O O_33_2 0.36669 0.00000 0.23723
O O_34_1 0.46156 0.08684 0.32996
Si Si4 0.47906 0.06615 0.50000
O O_44_1 0.44812 0.00000 0.50000
O O_44_2 0.54521 0.09042 0.50000

_iza_sc_Energy_eV_TO2 = 0.007741

_iza_sc_FrameworkDensity = 15.739510

_iza_sc_avgTD10 = 699.571

loop_
_iza_sc_CoordinationSequence
1 4 9 17 28 41 57 78 106 141 183 232 285 340 394 443 
1 4 10 19 29 42 62 88 117 148 182 224 273 321 369 421 
1 4 10 19 30 46 66 88 119 155 187 222 263 305 354 414 
1 4 9 18 32 47 64 88 116 148 186 217 242 286 347 410

loop_
_iza_sc_VertexSymbols
4.4.4.6.6.12
4.5.4.6_{2}.8_{2}.8_{2}
4.5.4.6.6.8
4.5.4.8.4.8

#MMJT_TO_anneal_parms 38 28.023725119 7.847037297 0.231146241 0.061712357 0.199587512 0.350386816 0.121503152 0.307949012 0.412322120 0.062943505 0.189578207 0.479057479 0.066154648 0.246415455 0.065581755 0.105813027 0.244521111 0.182070992 0.244546842 0.285435514 0.075529359 0.309803863 0.374524557 0.130944770 0.179089058 0.234202184 0.383495130 0.100649203 0.188928576 0.436701972 0.064527290 0.366693657 0.237225843 0.461559890 0.086838878 0.329959928 0.448115285 0.090416393 0.007741118
# Graph Descriptor
# 191
# 4
# 0 0 0 15 
# 12
# 0 33 0
# 0 47 0
# 0 49 0
# 0 0 1
# 1 34 1
# 1 47 1
# 1 0 2
# 2 33 2
# 2 49 2
# 2 0 3
# 3 12 3
# 3 22 3

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191_4_5739p Dupes Run TOTOPOL

CIF file