Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_13_2_207571_bgbmin.cif
# energy = 0.968633
#FD = 26.05 T-atoms/1000 Angstroms^3

_cell_length_a           9.1949
_cell_length_b           4.3135
_cell_length_c           9.9452
_cell_angle_alpha        90.0000
_cell_angle_beta         128.8643
_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 0.15145 0.22105 0.04692
O O_11_1 0.00000 1.00000 0.50000
O O_11_2 0.00000 0.50000 0.50000
O O_12_1 0.29875 1.00240 0.22174
O O_12_2 0.18772 0.19552 -0.09216
Si Si2 0.34344 0.77860 0.38100
O O_22_1 0.50000 0.50000 0.00000
O O_22_2 0.50000 1.00000 0.00000

_iza_sc_Energy_eV_TO2 = 0.968633

_iza_sc_FrameworkDensity = 26.047988

_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 9.194852603 4.313461412 9.945151395 2.249105729 0.151447136 0.221051846 0.046922111 0.343444607 0.778603711 0.381003017 0.298752887 1.002400427 0.221743090 0.187722178 0.195524495 -0.092163970 0.968632548
# Graph Descriptor
# 13
# 2
# 0 0 
# 6
# 0 9 0
# 0 11 0
# 0 2 1
# 0 24 1
# 1 18 1
# 1 20 1

Viewer

13_2_207571 Dupes Run TOTOPOL

CIF file