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CIF file

# This CIF file was created by TO_anneal version 1.009

data_191_4_10488_bgbmin.cif
# energy = 0.004306
#FD = 14.20 T-atoms/1000 Angstroms^3

_cell_length_a           19.2450
_cell_length_b           19.2450
_cell_length_c           14.0472
_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 0.50981 0.17550 0.10708
O O_11_1 0.47817 0.14415 0.00000
O O_11_2 0.60616 0.21232 0.11154
O O_11_3 0.48845 0.24422 0.13589
O O_12_1 0.46652 0.10117 0.18126
Si Si2 0.46778 0.09199 0.29601
O O_22_1 0.55784 0.11568 0.32970
O O_22_2 0.40561 0.00000 0.32596
O O_24_1 0.44049 0.15086 0.34645
Si Si3 0.66667 0.33333 0.38508
O O_33_1 0.66667 0.33333 0.50000
O O_34_1 0.57550 0.28775 0.34561
Si Si4 0.48520 0.24260 0.38497
O O_44_1 0.48584 0.24292 0.50000

_iza_sc_Energy_eV_TO2 = 0.004306

_iza_sc_FrameworkDensity = 14.204486

_iza_sc_avgTD10 = 692.438

loop_
_iza_sc_CoordinationSequence
1 4 9 16 26 42 63 85 110 143 181 217 255 301 350 397 
1 4 10 20 31 44 64 87 112 144 182 222 261 303 349 397 
1 4 9 18 30 45 63 76 104 148 186 225 261 292 329 391 
1 4 11 20 32 47 62 83 112 148 187 224 259 298 342 395

loop_
_iza_sc_VertexSymbols
4.4.4.5.6.8
4.5.4.8.5.8
4.5.4.5.4.5
4.5.5.8.5.8

#MMJT_TO_anneal_parms 30 19.244964359 14.047194957 0.509811761 0.175503765 0.107082536 0.467784646 0.091992827 0.296007883 0.385079830 0.242598607 0.384970183 0.478166687 0.144152279 0.212321562 0.111537519 0.244224177 0.135886256 0.466523383 0.101171667 0.181255067 0.115677269 0.329699168 0.405605838 0.325958033 0.440488984 0.150862243 0.346453172 0.287747893 0.345613211 0.242921792 0.004306445
# Graph Descriptor
# 191
# 4
# 0 0 2 19 
# 10
# 0 33 0
# 0 46 0
# 0 47 0
# 0 0 1
# 1 46 1
# 1 49 1
# 1 0 3
# 2 18 2
# 2 0 3
# 3 24 3

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191_4_10488 Dupes Run TOTOPOL

CIF file