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CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_80095_bgbmin.cif
# energy = 0.602765
#FD = 20.42 T-atoms/1000 Angstroms^3

_cell_length_a           13.2962
_cell_length_b           13.2962
_cell_length_c           13.2962
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P a -3'
_symmetry_Int_Tables_number 205

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.34190 0.18500 0.00001
O O_11_1 0.41086 0.43250 0.28695
O O_12_1 0.26270 0.27619 0.01309
O O_12_2 0.38745 0.17876 0.10686
Si Si2 0.17585 0.35938 0.00002
O O_22_1 0.18386 0.46231 0.06997

_iza_sc_Energy_eV_TO2 = 0.602765

_iza_sc_FrameworkDensity = 20.420357

_iza_sc_avgTD10 = 997.000

loop_
_iza_sc_CoordinationSequence
1 4 10 22 40 60 95 121 165 212 258 318 379 442 502 592 
1 4 12 21 41 67 90 128 168 211 263 321 379 437 521 589

loop_
_iza_sc_VertexSymbols
3.6.5.6.5.6
5.6.5.6.5.6

#MMJT_TO_anneal_parms 19 13.296151940 0.341897393 0.185001161 0.000006818 0.175852173 0.359378505 0.000016090 0.410859061 0.432504693 0.286947737 0.262697315 0.276188596 0.013087149 0.387448911 0.178759028 0.106856326 0.183864440 0.462305750 0.069969956 0.602765476
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 8 0
# 0 0 1
# 0 41 1
# 1 43 1

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205_2_80095 Dupes Run TOTOPOL

CIF file