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CIF file

# This CIF file was created by TO_anneal version 1.009

data_194_4_46938_bgbmin.cif
# energy = 0.159189
#FD = 24.99 T-atoms/1000 Angstroms^3

_cell_length_a           15.9393
_cell_length_b           15.9393
_cell_length_c           17.4626
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 63/m m c'
_symmetry_Int_Tables_number 194

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18546 0.18374 0.08520
O O_11_1 0.22664 0.22664 0.00000
O O_11_2 0.10743 0.21486 0.11004
O O_11_3 0.13328 0.06664 0.08293
O O_12_1 0.27069 0.22465 0.14948
Si Si2 0.37986 0.31045 0.16542
O O_22_1 0.41693 0.29229 0.25000
O O_23_1 0.37561 0.40992 0.17719
O O_24_1 0.44280 0.31340 0.08820
Si Si3 0.32924 0.47001 0.14245
O O_33_1 0.41329 0.58671 0.14004
O O_33_2 0.22718 0.45437 0.17843
O O_34_1 0.29661 0.41467 0.06279
Si Si4 0.33112 0.48910 0.00000
O O_44_1 0.44590 0.55410 0.00528
O O_44_2 0.27537 0.55073 0.00758

_iza_sc_Energy_eV_TO2 = 0.159189

_iza_sc_FrameworkDensity = 24.985729

_iza_sc_avgTD10 = 914.500

loop_
_iza_sc_CoordinationSequence
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 12 25 38 55 84 121 158 193 228 274 338 406 468 529 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525 
1 4 10 21 39 63 88 113 145 189 240 290 338 390 452 525

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6_{2}
6_{2}.8_{4}.6_{2}.8_{4}.6_{2}.8_{4}
4.6.4.6.6.6_{2}
4.6.4.6.6.6_{2}

#MMJT_TO_anneal_parms 41 15.939299231 17.462649255 0.185455636 0.183743913 0.085202786 0.379862970 0.310445268 0.165416332 0.329239358 0.470014289 0.142445103 0.331122331 0.489104902 0.000001757 0.226644604 0.214859658 0.110041570 0.066637743 0.082925861 0.270690959 0.224648543 0.149475817 0.416927560 0.292285004 0.375605721 0.409918009 0.177192795 0.442795571 0.313395509 0.088199394 0.586710145 0.140039033 0.454367590 0.178429892 0.296605390 0.414667134 0.062788386 0.554102701 0.005280472 0.550732463 0.007584278 0.159188786
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 12
# 0 7 0
# 0 35 0
# 0 37 0
# 0 0 1
# 1 26 1
# 1 0 2
# 1 7 3
# 2 34 2
# 2 35 2
# 2 0 3
# 3 34 3
# 3 35 3

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194_4_46938 Dupes Run TOTOPOL

CIF file