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CIF file

# This CIF file was created by TO_anneal version 1.009

data_22_2_191905_bgbmin.cif
# energy = 0.028715
#FD = 21.05 T-atoms/1000 Angstroms^3

_cell_length_a           15.0692
_cell_length_b           14.2774
_cell_length_c           5.2996
_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 0.10608 0.20213 0.49988
O O_11_1 0.00000 0.21872 0.50000
O O_11_2 0.14851 0.25000 0.25000
O O_11_3 0.14843 0.25000 0.75000
O O_12_1 0.12578 0.09160 0.50035
Si Si2 0.18886 0.00000 0.50000
O O_22_1 0.25000 0.00062 0.25000

_iza_sc_Energy_eV_TO2 = 0.028715

_iza_sc_FrameworkDensity = 21.049008

_iza_sc_avgTD10 = 933.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 41 63 85 114 155 199 240 283 340 409 472 533 
1 4 12 25 38 59 90 122 154 188 238 297 348 399 460 540

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.6
6.6.6.6.6.6_{2}

#MMJT_TO_anneal_parms 14 15.069177737 14.277410624 5.299569536 0.106075248 0.202132091 0.499879432 0.188861327 0.218717161 0.148505184 0.148428890 0.125778323 0.091595179 0.500347649 0.000624948 0.028714520
# Graph Descriptor
# 22
# 2
# 0 9 
# 5
# 0 14 0
# 0 21 0
# 0 22 0
# 0 0 1
# 1 8 1

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22_2_191905 Dupes Run TOTOPOL

CIF file