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CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_48904_bgbmin.cif
# energy = 0.004859
#FD = 16.53 T-atoms/1000 Angstroms^3

_cell_length_a           21.1300
_cell_length_b           21.1300
_cell_length_c           18.7730
_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 0.51901 0.18654 0.08381
O O_11_1 0.49927 0.17139 0.00000
O O_11_2 0.60234 0.20468 0.09694
O O_11_3 0.51074 0.25537 0.10960
O O_12_1 0.46307 0.11424 0.12870
Si Si2 0.43488 0.08448 0.20869
O O_22_1 0.41522 0.00000 0.21504
O O_23_1 0.49865 0.13394 0.26476
O O_24_1 0.36318 0.09038 0.22609
Si Si3 0.52362 0.18757 0.33316
O O_33_1 0.61070 0.22139 0.34587
O O_33_2 0.50607 0.25304 0.31927
O O_35_1 0.47916 0.14071 0.40277
Si Si4 0.30566 0.08195 0.28738
O O_44_1 0.27686 0.13843 0.27184
O O_44_2 0.23652 0.00000 0.28607
O O_45_1 0.34389 0.09868 0.36479
Si Si5 0.39381 0.08282 0.41875
O O_55_1 0.37433 0.09263 0.50000
O O_55_2 0.37798 0.00000 0.40730

_iza_sc_Energy_eV_TO2 = 0.004859

_iza_sc_FrameworkDensity = 16.531748

_iza_sc_avgTD10 = 731.800

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 49 68 92 123 156 188 222 264 316 369 416 
1 4 10 20 33 50 70 90 115 149 190 234 271 304 353 418 
1 4 11 22 34 48 65 88 119 152 186 225 272 325 371 410 
1 4 9 17 30 49 71 94 120 150 184 222 266 315 366 420 
1 4 9 18 32 50 70 89 113 148 190 232 268 307 361 424

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8
4.6_{2}.4.8_{3}.6.6_{2}
4.6.6.6_{2}.6_{3}.8_{3}
4.6_{2}.4.6_{3}.4.12
4.4.4.8_{3}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 52 21.129970261 18.773016240 0.519014640 0.186540738 0.083812470 0.434880403 0.084484159 0.208691016 0.523616952 0.187574588 0.333158754 0.305661557 0.081952113 0.287376092 0.393809061 0.082819684 0.418750257 0.499271315 0.171391653 0.204684696 0.096939099 0.255370461 0.109602557 0.463071103 0.114242624 0.128697197 0.415222432 0.215035371 0.498654302 0.133941967 0.264755103 0.363182640 0.090381001 0.226092922 0.221390691 0.345865343 0.253037154 0.319265802 0.479157423 0.140712849 0.402766829 0.138428579 0.271837965 0.236521168 0.286067630 0.343894405 0.098684182 0.364789474 0.374331439 0.092627792 0.377979099 0.407299246 0.004859168
# Graph Descriptor
# 191
# 5
# 0 0 0 0 0 
# 15
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 49 1
# 1 0 2
# 1 0 3
# 2 46 2
# 2 47 2
# 2 0 4
# 3 47 3
# 3 49 3
# 3 0 4
# 4 34 4
# 4 49 4

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191_5_48904 Dupes Run TOTOPOL

CIF file