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CIF file

# This CIF file was created by TO_anneal version 1.009

data_205_2_80220_bgbmin.cif
# energy = 0.458854
#FD = 20.37 T-atoms/1000 Angstroms^3

_cell_length_a           13.3074
_cell_length_b           13.3074
_cell_length_c           13.3074
_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 0.33742 0.17921 0.00001
O O_11_1 0.42358 0.43830 0.29425
O O_12_1 0.35913 0.19109 0.11155
O O_12_2 0.47880 0.24501 0.24455
Si Si2 0.46185 0.16690 0.15415
O O_22_1 0.18029 0.42790 0.05326

_iza_sc_Energy_eV_TO2 = 0.458854

_iza_sc_FrameworkDensity = 20.368714

_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 13.307379548 0.337423340 0.179210940 0.000008621 0.461846884 0.166898132 0.154150523 0.423582948 0.438298810 0.294251419 0.359132140 0.191088200 0.111549516 0.478796287 0.245014126 0.244551695 0.180289506 0.427902038 0.053257433 0.458853748
# Graph Descriptor
# 205
# 2
# 0 0 
# 4
# 0 8 0
# 0 0 1
# 0 48 1
# 1 40 1

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205_2_80220 Dupes Run TOTOPOL

CIF file