Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_82_2_10851_bgbmin.cif
# energy = 0.000110
#FD = 19.15 T-atoms/1000 Angstroms^3

_cell_length_a           9.7835
_cell_length_b           9.7835
_cell_length_c           8.7271
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I -4'
_symmetry_Int_Tables_number 82

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.17517 0.11785 0.04542
O O_11_1 0.45252 0.32908 0.44309
O O_12_1 0.16511 0.18278 0.21590
O O_12_2 0.18277 0.33482 0.46592
Si Si2 0.11783 0.32486 0.29541
O O_22_1 0.17086 0.45253 0.19304

_iza_sc_Energy_eV_TO2 = 0.000110

_iza_sc_FrameworkDensity = 19.153810

_iza_sc_avgTD10 = 726.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414 
1 4 9 18 32 48 67 92 120 150 185 224 266 312 361 414

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 20 9.783549955 8.727138717 0.175168825 0.117853095 0.045421773 0.117825028 0.324863462 0.295413301 0.452524642 0.329075909 0.443086142 0.165111505 0.182775225 0.215896985 0.182765796 0.334824008 0.465917081 0.170863683 0.452531386 0.193040862 0.000109700
# Graph Descriptor
# 82
# 2
# 0 0 
# 4
# 0 15 0
# 0 0 1
# 0 14 1
# 1 20 1

Viewer

82_2_10851 Dupes Run TOTOPOL

CIF file