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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_20842_bgbmin.cif
# energy = 0.435442
#FD = 25.11 T-atoms/1000 Angstroms^3

_cell_length_a           16.8805
_cell_length_b           14.4147
_cell_length_c           5.2365
_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 0.03340 0.10690 0.26501
O O_11_1 0.00000 0.00000 0.26248
O O_11_2 0.00000 0.15547 1.00000
O O_11_3 0.00000 0.16228 0.50000
O O_12_1 0.12501 0.12499 0.37502
Si Si2 0.21660 0.14310 0.48501
O O_22_1 0.25000 0.25000 0.48750
O O_22_2 0.25000 0.08773 0.25000
O O_22_3 0.25000 0.09451 0.75000

_iza_sc_Energy_eV_TO2 = 0.435442

_iza_sc_FrameworkDensity = 25.114012

_iza_sc_avgTD10 = 1054.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 40 65 97 132 175 226 283 340 406 481 560 640 
1 4 10 21 40 65 97 132 175 226 283 340 406 481 560 640

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.10_{8}
4.6.4.6.6.10_{8}

#MMJT_TO_anneal_parms 18 16.880495628 14.414671900 5.236534027 0.033404295 0.106902597 0.265009606 0.216601158 0.143098342 0.485007516 0.262482560 0.155474330 0.162278272 0.125005789 0.124994307 0.375017209 0.487501443 0.087725444 0.094513266 0.435442383
# Graph Descriptor
# 22
# 2
# 0 0 
# 7
# 0 3 0
# 0 13 0
# 0 14 0
# 0 0 1
# 1 10 1
# 1 16 1
# 1 17 1

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22_2_20842 Dupes Run TOTOPOL

CIF file