Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_88-2_1_28_bgbmin.cif
# energy = 0.000078
#FD = 19.27 T-atoms/1000 Angstroms^3

_cell_length_a           9.7736
_cell_length_b           9.7736
_cell_length_c           8.6927
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41/a'
_symmetry_Int_Tables_number 88
_space_group.IT_coordinate_system_code '2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.11722 0.07454 0.17129
O O_11_1 0.18179 0.08542 0.34264
O O_11_2 0.17086 0.20169 0.06782

_iza_sc_Energy_eV_TO2 = 0.000078

_iza_sc_FrameworkDensity = 19.268667

_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

loop_
_iza_sc_VertexSymbols
4.4.4.8_{2}.8.8

#MMJT_TO_anneal_parms 11 9.773635066 8.692727862 0.117222443 0.074536187 0.171291883 0.181786555 0.085421237 0.342637165 0.170858106 0.201693366 0.067821782 0.000077700
# Graph Descriptor
# 88-2
# 1
# 0 
# 2
# 0 9 0
# 0 17 0

Viewer

88-2_1_28 Dupes Run TOTOPOL

CIF file