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CIF file

# This CIF file was created by TO_anneal version 1.011

data_194_4_62593_bgbmin.cif
# energy = 0.004030
#FD = 16.16 T-atoms/1000 Angstroms^3

_cell_length_a           18.4107
_cell_length_b           18.4107
_cell_length_c           20.2318
_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 0.25760 0.35147 0.17510
O O_11_1 0.27618 0.38750 0.25000
O O_11_2 0.16185 0.32371 0.15522
O O_12_1 0.27101 0.27093 0.17036
O O_13_1 0.32173 0.42360 0.12496
Si Si2 0.35167 0.25772 0.17509
O O_22_1 0.38775 0.27632 0.25000
O O_22_2 0.32410 0.16205 0.15519
O O_24_1 0.42369 0.32187 0.12488
Si Si3 0.33019 0.49618 0.07514
O O_33_1 0.42372 0.57628 0.08093
O O_33_2 0.26178 0.52356 0.09466
O O_34_1 0.46079 0.31369 -0.00008
Si Si4 0.49621 0.33021 0.07498
O O_44_1 0.57631 0.42369 0.08076
O O_44_2 0.52353 0.26176 0.09443

_iza_sc_Energy_eV_TO2 = 0.004030

_iza_sc_FrameworkDensity = 16.164589

_iza_sc_avgTD10 = 706.500

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 65 86 113 144 178 218 263 308 352 397 
1 4 9 18 32 48 65 86 113 144 178 218 263 308 352 397 
1 4 9 17 29 45 65 90 120 152 183 213 246 288 343 407 
1 4 9 17 29 45 65 90 120 152 183 213 246 288 343 407

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.12
4.4.4.8_{2}.8.12
4.4.4.8_{2}.6.8
4.4.4.8_{2}.6.8

#MMJT_TO_anneal_parms 42 18.410699793 20.231837851 0.257599150 0.351470123 0.175095602 0.351666335 0.257716401 0.175088149 0.330192539 0.496178073 0.075142287 0.496206732 0.330212584 0.074976853 0.276179897 0.387498055 0.323709171 0.155219984 0.271005078 0.270928316 0.170363078 0.321729077 0.423597325 0.124961766 0.387751240 0.276322162 0.162051106 0.155188173 0.423686163 0.321867933 0.124876533 0.576278270 0.080933842 0.523560658 0.094656212 0.460788419 0.313686049 -0.000082702 0.423686458 0.080762249 0.261764552 0.094433319 0.004030384
# Graph Descriptor
# 194
# 4
# 0 0 0 0 
# 12
# 0 26 0
# 0 35 0
# 0 0 1
# 0 0 2
# 1 26 1
# 1 37 1
# 1 0 3
# 2 34 2
# 2 35 2
# 2 7 3
# 3 34 3
# 3 37 3

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194_4_62593 Dupes Run TOTOPOL

CIF file