Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_208085_bgbmin.cif
# energy = 0.968751
#FD = 25.99 T-atoms/1000 Angstroms^3

_cell_length_a           8.2916
_cell_length_b           4.3161
_cell_length_c           14.4310
_cell_angle_alpha        90.0000
_cell_angle_beta         36.5881
_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 0.08023 0.27870 0.03831
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 -0.12914 0.30467 0.22071
O O_12_2 0.64678 0.50342 0.57557
Si Si2 0.44325 0.27882 0.10390
O O_22_1 0.50000 1.00000 0.50000
O O_22_2 0.50000 0.50000 0.50000

_iza_sc_Energy_eV_TO2 = 0.968751

_iza_sc_FrameworkDensity = 25.988151

_iza_sc_avgTD10 = 1253.000

loop_
_iza_sc_CoordinationSequence
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749 
1 4 12 27 50 78 116 159 210 266 330 400 478 561 652 749

loop_
_iza_sc_VertexSymbols
6.6_{2}.6.6_{2}.6.6_{2}
6.6_{2}.6.6_{2}.6.6_{2}

#MMJT_TO_anneal_parms 16 8.291605132 4.316090017 14.431028961 0.638582110 0.080233637 0.278695748 0.038314039 0.443250169 0.278816472 0.103897071 -0.129135996 0.304668753 0.220711465 0.646775248 0.503419813 0.575571823 0.968750778
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 3 1
# 0 17 1
# 1 15 1
# 1 17 1

Viewer

13_2_208085 Dupes Run TOTOPOL

CIF file