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CIF file

# This CIF file was created by TO_anneal version 1.009

data_16_2_11037_bgbmin.cif
# energy = 0.172867
#FD = 22.63 T-atoms/1000 Angstroms^3

_cell_length_a           8.0970
_cell_length_b           5.3929
_cell_length_c           8.0971
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2 2 2'
_symmetry_Int_Tables_number 16

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.07204 0.25000 0.31200
O O_11_1 0.00000 0.00000 0.22792
O O_11_2 0.00000 0.50000 0.22792
O O_11_3 0.00000 0.25000 0.50000
O O_12_1 0.27960 0.24998 0.27960
Si Si2 0.31200 0.25000 0.07204
O O_22_1 0.50000 0.25002 1.00000
O O_22_2 0.22792 0.00000 1.00000
O O_22_3 0.22792 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.172867

_iza_sc_FrameworkDensity = 22.626416

_iza_sc_avgTD10 = 946.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557 
1 4 10 21 37 60 89 121 157 199 247 299 355 417 485 557

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.12_{48}
4.6.4.6.6.12_{48}

#MMJT_TO_anneal_parms 18 8.097045877 5.392855846 8.097087129 0.072038357 0.249997428 0.311998799 0.311995843 0.249997236 0.072041402 0.227916614 0.227921240 0.249995537 0.279596749 0.249983010 0.279601760 0.250015798 0.227918206 0.227915926 0.172866882
# Graph Descriptor
# 16
# 2
# 0 0 
# 7
# 0 3 0
# 0 6 0
# 0 16 0
# 0 0 1
# 1 18 1
# 1 21 1
# 1 24 1

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16_2_11037 Dupes Run TOTOPOL

CIF file