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CIF file

# This CIF file was created by TO_anneal version 1.006

data_9_2_325_bgbmin.cif
# energy = 0.036890
#FD = 18.16 T-atoms/1000 Angstroms^3

_cell_length_a           10.6328
_cell_length_b           9.0391
_cell_length_c           24.3034
_cell_angle_alpha        90.0000
_cell_angle_beta         169.1300
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'C c'
_symmetry_Int_Tables_number 9

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00000 0.09031 0.00000
O O_11_1 0.35375 0.00137 0.20177
O O_12_1 0.51466 0.11263 0.17092
O O_12_2 0.76254 0.24994 0.91984
Si Si2 0.03305 0.09037 0.34366
O O_22_1 0.68281 0.00051 0.64372

_iza_sc_Energy_eV_TO2 = 0.036890

_iza_sc_FrameworkDensity = 18.161584

_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 20 10.632774989 9.039110041 24.303387384 2.951875978 0.090308780 0.033047538 0.090370906 0.343663939 0.353750190 0.001370106 0.201772092 0.514659241 0.112629364 0.170921437 0.762535428 0.249941308 0.919841085 0.682811087 0.000509744 0.643719905 0.036890417
# Graph Descriptor
# 9
# 2
# 0 0 
# 4
# 0 11 0
# 0 3 1
# 0 18 1
# 1 11 1

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9_2_325 Dupes Run TOTOPOL

CIF file