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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_627654_bgbmin.cif
# energy = 0.131743
#FD = 23.45 T-atoms/1000 Angstroms^3

_cell_length_a           11.1561
_cell_length_b           6.8123
_cell_length_c           20.6855
_cell_angle_alpha        18.6391
_cell_angle_beta         154.9417
_cell_angle_gamma        141.0278
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23501 0.30522 0.00551
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.00293 0.00224 -0.37672
O O_12_2 -0.29634 1.36910 -0.00074
O O_12_3 0.61184 -0.33282 0.35536
Si Si2 0.01823 0.43753 0.43386
O O_22_1 0.00000 1.00000 0.50000

_iza_sc_Energy_eV_TO2 = 0.131743

_iza_sc_FrameworkDensity = 23.446185

_iza_sc_avgTD10 = 833.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477 
1 4 10 21 36 54 78 106 136 173 214 256 306 360 414 477

loop_
_iza_sc_VertexSymbols
4.6.4.6.6.8_{2}
4.6.4.6.6.8_{2}

#MMJT_TO_anneal_parms 21 11.156111250 6.812285459 20.685477474 0.325313173 2.704242235 2.461399016 0.235012950 0.305219848 0.005507867 0.018226143 0.437532948 0.433857257 0.002927195 0.002242640 -0.376722721 -0.296337296 1.369096746 -0.000744866 0.611842837 -0.332817911 0.355362732 0.131742635
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 5 1
# 0 15 1
# 0 19 1
# 1 10 1

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2_2_627654 Dupes Run TOTOPOL

CIF file