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CIF file

# This CIF file was created by TO_anneal version 1.009

data_69_2_95_bgbmin.cif
# energy = 0.011274
#FD = 19.18 T-atoms/1000 Angstroms^3

_cell_length_a           19.9844
_cell_length_b           8.8619
_cell_length_c           18.8431
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F m m m'
_symmetry_Int_Tables_number 69

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18313 0.17143 0.08553
O O_11_1 0.25000 0.25000 0.11729
O O_11_2 0.18754 0.16841 0.00000
O O_11_3 0.17724 0.00000 0.11513
O O_12_1 0.11803 0.23255 0.39041
Si Si2 0.07608 0.18151 0.32105
O O_22_1 0.11022 0.25000 0.25000
O O_22_2 0.07492 0.00000 0.31575
O O_22_3 0.00000 0.24305 0.32774

_iza_sc_Energy_eV_TO2 = 0.011274

_iza_sc_FrameworkDensity = 19.178151

_iza_sc_avgTD10 = 867.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499 
1 4 10 21 37 57 81 110 143 180 223 269 319 375 435 499

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{3}
4.6.4.6.6.8_{3}

#MMJT_TO_anneal_parms 22 19.984427541 8.861930559 18.843136011 0.183132768 0.171428254 0.085531386 0.076075144 0.181509793 0.321049573 0.117286777 0.187541573 0.168407653 0.177240435 0.115129030 0.118031428 0.232549194 0.390413511 0.110222037 0.074918110 0.315749960 0.243054381 0.327741616 0.011273554
# Graph Descriptor
# 69
# 2
# 0 0 
# 7
# 0 6 0
# 0 19 0
# 0 21 0
# 0 12 1
# 1 12 1
# 1 21 1
# 1 24 1

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69_2_95 Dupes Run TOTOPOL

CIF file