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CIF file

# This CIF file was created by TO_anneal version 1.014

data_191_5_64398_bgbmin.cif
# energy = 0.003383
#FD = 16.07 T-atoms/1000 Angstroms^3

_cell_length_a           21.3451
_cell_length_b           21.3451
_cell_length_c           18.9293
_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 0.30577 0.08175 0.08103
O O_11_1 0.33309 0.08982 0.00000
O O_11_2 0.27878 0.13939 0.09624
O O_11_3 0.23959 0.00000 0.09415
O O_12_1 0.37234 0.09791 0.13330
Si Si2 0.38861 0.08298 0.21330
O O_22_1 0.37093 0.00000 0.22039
O O_23_1 0.47314 0.13767 0.23185
O O_24_1 0.33849 0.09704 0.26748
Si Si3 0.52243 0.18654 0.29734
O O_33_1 0.60704 0.21409 0.28117
O O_33_2 0.51112 0.25556 0.30812
O O_35_1 0.49834 0.13810 0.36863
Si Si4 0.30322 0.08166 0.34554
O O_44_1 0.27397 0.13699 0.36135
O O_44_2 0.23584 0.00000 0.34952
O O_45_1 0.36278 0.09279 0.40440
Si Si5 0.43167 0.08227 0.41788
O O_55_1 0.45572 0.09857 0.50000
O O_55_2 0.41049 0.00000 0.39863

_iza_sc_Energy_eV_TO2 = 0.003383

_iza_sc_FrameworkDensity = 16.066452

_iza_sc_avgTD10 = 710.400

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 43 68 96 123 151 186 228 271 312 356 411 
1 4 9 17 30 49 70 88 110 145 188 230 263 294 346 419 
1 4 11 22 34 48 66 91 122 151 178 212 262 323 373 407 
1 4 9 16 26 42 63 86 112 143 180 220 260 301 347 402 
1 4 9 18 32 50 70 88 109 142 185 227 259 292 347 424

loop_
_iza_sc_VertexSymbols
4.4.4.6_{2}.12.12
4.4.4.6.6.6_{2}
4.6.6_{2}.8_{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 21.345070382 18.929339044 0.305769528 0.081746567 0.081029188 0.388610088 0.082982490 0.213295981 0.522430021 0.186537222 0.297344142 0.303215854 0.081658423 0.345539849 0.431666847 0.082268588 0.417875386 0.333086214 0.089816535 0.139390899 0.096243264 0.239585161 0.094148101 0.372337636 0.097914291 0.133295960 0.370930696 0.220387696 0.473139568 0.137672761 0.231854559 0.338492340 0.097044704 0.267481229 0.214085065 0.281174461 0.255558834 0.308122640 0.498339385 0.138102555 0.368625103 0.136986698 0.361347468 0.235836437 0.349516193 0.362776509 0.092793538 0.404396224 0.455719815 0.098566188 0.410494627 0.398633554 0.003382914
# Graph Descriptor
# 191
# 5
# 0 0 0 0 0 
# 15
# 0 33 0
# 0 47 0
# 0 49 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_64398 Dupes Run TOTOPOL

CIF file