Viewer

CIF file

# This CIF file was created by TO_anneal version 1.011

data_2_2_626180_bgbmin.cif
# energy = 0.364026
#FD = 22.13 T-atoms/1000 Angstroms^3

_cell_length_a           14.0595
_cell_length_b           5.2727
_cell_length_c           6.7372
_cell_angle_alpha        119.6943
_cell_angle_beta         36.0207
_cell_angle_gamma        139.5693
_symmetry_space_group_name_H-M  'P -1'
_symmetry_Int_Tables_number 2

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.08968 0.20583 0.14392
O O_11_1 0.00000 1.00000 1.00000
O O_12_1 0.20020 0.06497 0.00782
O O_12_2 0.28621 -0.30528 -0.04133
O O_12_3 -0.11778 0.07849 -0.42605
Si Si2 0.32581 0.08607 0.99953
O O_22_1 0.50000 0.50000 1.00000

_iza_sc_Energy_eV_TO2 = 0.364026

_iza_sc_FrameworkDensity = 22.129073

_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 21 14.059533069 5.272680742 6.737218667 2.089060311 0.628679964 2.435943387 0.089682374 0.205826648 0.143923441 0.325807287 0.086074031 0.999532880 0.200198818 0.064973268 0.007824919 0.286211672 -0.305281015 -0.041326737 -0.117779248 0.078485056 -0.426047397 0.364026156
# Graph Descriptor
# 2
# 2
# 0 0 
# 5
# 0 9 0
# 0 2 1
# 0 5 1
# 0 11 1
# 1 23 1

Viewer

2_2_626180 Dupes Run TOTOPOL

CIF file