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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_13427_bgbmin.cif
# energy = 0.226741
#FD = 10.98 T-atoms/1000 Angstroms^3

_cell_length_a           29.2719
_cell_length_b           29.2719
_cell_length_c           8.8369
_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 0.53012 0.16958 0.16333
O O_11_1 0.53382 0.20083 0.00000
O O_11_2 0.58178 0.16355 0.17489
O O_12_1 0.47884 0.11054 0.14184
O O_13_1 0.52578 0.19601 0.33728
Si Si2 0.47244 0.05610 0.19730
O O_22_1 0.52797 0.05594 0.19055
O O_22_2 0.42293 0.00000 0.14056
O O_24_1 0.45783 0.05966 0.35957
Si Si3 0.55636 0.22352 0.50000
O O_33_1 0.61309 0.22617 0.50000
O O_33_2 0.56798 0.28399 0.50000
Si Si4 0.48928 0.05629 0.50000
O O_44_1 0.48615 0.00000 0.50000
O O_44_2 0.55040 0.10079 0.50000

_iza_sc_Energy_eV_TO2 = 0.226741

_iza_sc_FrameworkDensity = 10.979910

_iza_sc_avgTD10 = 487.167

loop_
_iza_sc_CoordinationSequence
1 4 9 17 27 38 53 69 80 92 112 135 161 197 234 261 
1 4 8 12 18 30 48 69 89 100 103 115 147 193 243 284 
1 4 10 20 33 45 52 58 71 94 125 158 183 194 203 233 
1 4 7 9 13 22 37 56 78 101 114 114 121 153 204 259

loop_
_iza_sc_VertexSymbols
4.6.4.8.4.8
4.4.4.6.4.8
4.8.4.8.6.6
4.4.4.4.4.6

#MMJT_TO_anneal_parms 33 29.271910557 8.836920059 0.530120096 0.169582191 0.163325437 0.472440741 0.056102582 0.197295164 0.556363945 0.223522458 0.489280213 0.056294194 0.533824608 0.200834598 0.163554126 0.174894617 0.478839775 0.110541481 0.141841211 0.525777584 0.196013177 0.337277753 0.055943092 0.190551465 0.422932684 0.140561407 0.457826755 0.059655177 0.359571523 0.226172229 0.283990442 0.486147883 0.100793098 0.226740604
# Graph Descriptor
# 191
# 4
# 0 0 15 15 
# 11
# 0 33 0
# 0 46 0
# 0 0 1
# 0 0 2
# 1 46 1
# 1 49 1
# 1 0 3
# 2 22 2
# 2 24 2
# 3 12 3
# 3 22 3

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191_4_13427 Dupes Run TOTOPOL

CIF file