Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_14_2_41517_bgbmin.cif
# energy = 0.220979
#FD = 24.47 T-atoms/1000 Angstroms^3

_cell_length_a           17.0204
_cell_length_b           7.7469
_cell_length_c           13.2194
_cell_angle_alpha        90.0000
_cell_angle_beta         169.1887
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_Int_Tables_number 14

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.22067 0.02026 0.38674
O O_11_1 1.00000 0.00000 1.00000
O O_12_1 0.86890 0.12208 0.63984
O O_12_2 0.27659 0.00001 0.99514
O O_12_3 0.99992 0.19990 0.14206
Si Si2 0.88766 0.10898 0.54039
O O_22_1 0.50000 0.00000 1.00000

_iza_sc_Energy_eV_TO2 = 0.220979

_iza_sc_FrameworkDensity = 24.468369

_iza_sc_avgTD10 = 1193.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699 
1 4 12 27 50 77 110 151 200 251 310 375 446 524 610 699

loop_
_iza_sc_VertexSymbols
6.6.6.6_{2}.6_{2}.6_{2}
6.6.6.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 19 17.020431842 7.746873526 13.219396881 2.952899326 0.220674888 0.020260308 0.386739994 0.887660411 0.108983885 0.540389147 0.868898756 0.122077093 0.639840105 0.276585469 0.000006998 0.995137025 0.999924246 0.199900165 0.142061696 0.220978692
# Graph Descriptor
# 14
# 2
# 0 0 
# 5
# 0 9 0
# 0 13 1
# 0 17 1
# 0 23 1
# 1 12 1

Viewer

14_2_41517 Dupes Run TOTOPOL

CIF file