Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_247185_bgbmin.cif
# energy = 0.018972
#FD = 24.12 T-atoms/1000 Angstroms^3

_cell_length_a           15.7740
_cell_length_b           4.7260
_cell_length_c           8.6836
_cell_angle_alpha        90.0000
_cell_angle_beta         149.1761
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/c'
_symmetry_Int_Tables_number 13

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18720 0.11420 0.31741
O O_11_1 0.00000 1.00000 0.50000
O O_12_1 0.25661 0.25312 0.26938
O O_12_2 0.30454 1.14871 0.04851
O O_12_3 0.19181 0.64981 -0.03875
Si Si2 0.31240 0.38752 0.19393
O O_22_1 0.50000 0.50000 0.00000

_iza_sc_Energy_eV_TO2 = 0.018972

_iza_sc_FrameworkDensity = 24.118405

_iza_sc_avgTD10 = 1199.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702 
1 4 12 27 50 77 112 152 200 252 312 377 450 527 612 702

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 15.774040116 4.725967185 8.683553691 2.603613853 0.187204117 0.114197515 0.317410292 0.312395476 0.387515559 0.193928884 0.256612990 0.253118540 0.269381282 0.304543344 1.148710316 0.048512124 0.191810108 0.649807772 -0.038750866 0.018972433
# Graph Descriptor
# 13
# 2
# 0 0 
# 5
# 0 9 0
# 0 0 1
# 0 21 1
# 0 23 1
# 1 18 1

Viewer

13_2_247185 Dupes Run TOTOPOL

CIF file