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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_8665_bgbmin.cif
# energy = 0.412651
#FD = 20.47 T-atoms/1000 Angstroms^3

_cell_length_a           8.3691
_cell_length_b           8.3689
_cell_length_c           22.3216
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'F 2 2 2'
_symmetry_Int_Tables_number 22

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.06522 0.18473 0.06260
O O_11_1 0.00000 0.00000 0.06252
O O_11_2 0.25000 0.25000 0.06195
O O_11_3 0.00000 0.25000 1.00000
O O_12_1 0.00002 0.25000 0.12502
Si Si2 0.06529 0.18465 0.18752
O O_22_1 0.00000 0.00000 0.18833
O O_22_2 0.25000 0.25000 0.18773
O O_22_3 0.00002 0.25000 0.25000

_iza_sc_Energy_eV_TO2 = 0.412651

_iza_sc_FrameworkDensity = 20.468069

_iza_sc_avgTD10 = 918.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540 
1 4 9 18 36 60 86 117 153 194 240 290 345 405 470 540

loop_
_iza_sc_VertexSymbols
4.4.4.10_{20}.10_{6}.10_{12}
4.4.4.10_{20}.10_{6}.10_{12}

#MMJT_TO_anneal_parms 18 8.369141318 8.368854469 22.321644416 0.065223692 0.184729953 0.062596428 0.065289313 0.184649418 0.187522106 0.062521381 0.061948020 0.249999934 0.000022869 0.249999895 0.125020223 0.188333709 0.187730391 0.000017726 0.412650977
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 10 0
# 0 13 0
# 0 0 1
# 1 3 1
# 1 10 1
# 1 21 1

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22_2_8665 Dupes Run TOTOPOL

CIF file