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CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626531_bgbmin.cif
# energy = 0.352892
#FD = 21.46 T-atoms/1000 Angstroms^3

_cell_length_a           17.2863
_cell_length_b           11.1614
_cell_length_c           6.7955
_cell_angle_alpha        146.0338
_cell_angle_beta         40.7847
_cell_angle_gamma        164.5988
_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 0.15611 0.36177 0.00004
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.02424 0.34106 1.09242
O O_12_2 -0.00003 -0.08486 -0.43888
O O_12_3 0.48519 1.08680 0.95840
Si Si2 0.12251 0.49757 0.87860
O O_22_1 0.00000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.352892

_iza_sc_FrameworkDensity = 21.456361

_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 17.286345655 11.161392862 6.795483224 2.548769800 0.711826989 2.872790471 0.156110955 0.361767569 0.000042996 0.122513181 0.497570514 0.878602269 0.024244987 0.341060841 1.092424632 -0.000029061 -0.084861150 -0.438883571 0.485187119 1.086802358 0.958399701 0.352892264
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 9 1
# 0 25 1
# 1 14 1

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2_2_626531 Dupes Run TOTOPOL

CIF file