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CIF file

# This CIF file was created by the TO_anneal program

data_191_4_3293p_bgbmin.cif
# energy = 0.009046
#FD = 17.01 T-atoms/1000 Angstroms^3

_cell_length_a           21.3600
_cell_length_b           21.3600
_cell_length_c           14.2848
_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 0.41334 0.08265 0.10997
O O_11_1 0.41550 0.10098 0.00000
O O_11_2 0.39610 0.00000 0.12343
O O_12_1 0.49098 0.13856 0.15603
O O_13_1 0.35111 0.09303 0.15963
Si Si2 0.52499 0.18895 0.24800
O O_22_1 0.61247 0.22493 0.24582
O O_22_2 0.50290 0.25145 0.24995
O O_24_1 0.49370 0.13844 0.34034
Si Si3 0.30477 0.08149 0.25399
O O_33_1 0.27421 0.13711 0.25418
O O_33_2 0.23701 0.00000 0.25663
O O_34_1 0.35458 0.09556 0.34561
Si Si4 0.41720 0.08281 0.38921
O O_44_1 0.42330 0.09935 0.50000
O O_44_2 0.39799 0.00000 0.37120

_iza_sc_Energy_eV_TO2 = 0.009046

_iza_sc_FrameworkDensity = 17.008471

_iza_sc_avgTD10 = 756.750

loop_
_iza_sc_CoordinationSequence
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423 
1 4 11 23 36 49 67 95 131 165 192 222 270 335 397 441 
1 4 9 17 29 47 72 100 127 155 190 233 280 327 376 432 
1 4 9 18 33 54 77 95 114 148 198 251 290 316 354 423

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.6_{2}.8_{2}
4.6.6_{2}.8_{3}.6_{2}.8_{3}
4.6_{2}.4.6_{2}.4.12
4.4.4.8_{3}.6_{2}.8_{2}

#MMJT_TO_anneal_parms 42 21.359999443 14.284756796 0.413338998 0.082651930 0.109969340 0.524987045 0.188949948 0.248001217 0.304766949 0.081493034 0.253988674 0.417204149 0.082807181 0.389210452 0.415501563 0.100975249 0.396104823 0.123430148 0.490984545 0.138563739 0.156033766 0.351113266 0.093033366 0.159625560 0.224931824 0.245824674 0.251449375 0.249945959 0.493702186 0.138440686 0.340342671 0.137105186 0.254183115 0.237009746 0.256631333 0.354581551 0.095561918 0.345612495 0.423301791 0.099350605 0.397990378 0.371201745 0.009045885
# Graph Descriptor
# 191
# 4
# 0 0 0 0 
# 12
# 0 33 0
# 0 49 0
# 0 0 1
# 0 0 2
# 1 46 1
# 1 47 1
# 1 0 3
# 2 47 2
# 2 49 2
# 2 0 3
# 3 34 3
# 3 49 3

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191_4_3293p Dupes Run TOTOPOL

CIF file