Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_629594_bgbmin.cif
# energy = 0.824775
#FD = 29.34 T-atoms/1000 Angstroms^3

_cell_length_a           7.6998
_cell_length_b           7.6998
_cell_length_c           13.7960
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.18956 0.46986 0.06070
O O_11_1 0.00000 0.50000 0.01362
O O_11_2 0.33364 0.33364 0.00000
O O_12_1 0.23112 0.65211 0.04904
O O_12_2 0.18545 1.00000 0.07079
Si Si2 0.17130 0.82870 0.00000

_iza_sc_Energy_eV_TO2 = 0.824775

_iza_sc_FrameworkDensity = 29.342762

_iza_sc_avgTD10 = 1497.667

loop_
_iza_sc_CoordinationSequence
1 4 11 26 50 83 124 182 258 339 429 531 636 757 895 1035 
1 4 10 26 50 78 122 181 248 335 424 517 638 763 884 1017

loop_
_iza_sc_VertexSymbols
4.8_{5}.6.6.8_{3}.8_{9}
4.4.6.6.8_{7}.8_{7}

#MMJT_TO_anneal_parms 14 7.699776699 13.796025696 0.189555230 0.469859174 0.060699934 0.828700623 0.013617138 0.333637924 0.231116953 0.652113009 0.049044297 0.185445602 0.999995736 0.070786809 0.824775043
# Graph Descriptor
# 98
# 2
# 0 10 
# 4
# 0 4 0
# 0 15 0
# 0 0 1
# 0 14 1

Viewer

98_2_629594 Dupes Run TOTOPOL

CIF file