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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_3163_bgbmin.cif
# energy = 0.001930
#FD = 16.20 T-atoms/1000 Angstroms^3

_cell_length_a           18.5965
_cell_length_b           18.5965
_cell_length_c           19.7891
_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 0.34834 0.09281 0.07572
O O_11_1 0.38685 0.10995 0.00000
O O_11_2 0.32010 0.16005 0.09385
O O_11_3 0.26841 0.00000 0.07950
O O_12_1 0.41743 0.10062 0.12952
Si Si2 0.50115 0.16834 0.16767
O O_22_1 0.57730 0.15459 0.14564
O O_22_2 0.52226 0.26113 0.14656
O O_23_1 0.48751 0.15673 0.24852
Si Si3 0.46451 0.09369 0.31167
O O_33_1 0.54776 0.09552 0.33838
O O_33_2 0.39696 0.00000 0.28853
O O_34_1 0.42642 0.12323 0.37199
Si Si4 0.34888 0.09356 0.42325
O O_44_1 0.38015 0.09527 0.50000
O O_44_2 0.31201 0.15600 0.41705
O O_44_3 0.27711 0.00000 0.40415

_iza_sc_Energy_eV_TO2 = 0.001930

_iza_sc_FrameworkDensity = 16.197698

_iza_sc_avgTD10 = 700.250

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 49 68 89 114 144 178 217 260 305 351 397 
1 4 10 19 30 44 63 89 120 152 184 216 250 290 341 403 
1 4 9 17 28 43 64 87 111 142 180 219 258 302 350 398 
1 4 9 17 29 45 64 86 113 145 180 217 258 304 352 401

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.12
4.4.6.6.6.8_{3}
4.4.4.6.6.8
4.4.4.6.8.12

#MMJT_TO_anneal_parms 43 18.596467640 19.789115336 0.348344590 0.092810787 0.075724702 0.501150773 0.168339492 0.167667381 0.464511912 0.093685230 0.311668087 0.348883607 0.093564359 0.423247964 0.386846643 0.109947978 0.160049882 0.093853140 0.268407662 0.079501065 0.417430431 0.100617829 0.129524079 0.154590048 0.145641004 0.261127860 0.146560169 0.487507584 0.156728477 0.248518043 0.095524015 0.338384594 0.396958798 0.288529440 0.426415582 0.123228643 0.371992336 0.380152854 0.095266614 0.156003668 0.417050575 0.277111380 0.404150758 0.001930294
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 13
# 0 33 0
# 0 47 0
# 0 49 0
# 0 0 1
# 1 46 1
# 1 47 1
# 1 0 2
# 2 46 2
# 2 49 2
# 2 0 3
# 3 34 3
# 3 47 3
# 3 49 3

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191_4_3163 Dupes Run TOTOPOL

CIF file