Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_193530_bgbmin.cif
# energy = 0.703914
#FD = 31.72 T-atoms/1000 Angstroms^3

_cell_length_a           5.6780
_cell_length_b           5.6780
_cell_length_c           31.2873
_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 0.20372 0.11676 0.08031
O O_11_1 0.00000 1.00000 0.05169
O O_11_2 0.11931 0.25000 0.12500
O O_12_1 0.34177 0.33767 0.05258
O O_12_2 0.30188 0.84128 0.08465
Si Si2 0.25053 0.61674 0.04844
O O_22_1 0.00000 0.50000 0.05356
O O_22_2 0.28510 0.71490 0.00000

_iza_sc_Energy_eV_TO2 = 0.703914

_iza_sc_FrameworkDensity = 31.724574

_iza_sc_avgTD10 = 1249.500

loop_
_iza_sc_CoordinationSequence
1 4 10 19 37 69 112 162 216 276 341 413 493 580 673 773 
1 4 10 22 40 68 112 163 216 275 341 413 491 577 672 774

loop_
_iza_sc_VertexSymbols
4.6.4.6_{3}.6_{4}.8_{3}
4.8_{6}.4.10_{2}.6_{2}.8_{3}

#MMJT_TO_anneal_parms 18 5.677965477 31.287342985 0.203719057 0.116763128 0.080305671 0.250527972 0.616742187 0.048436696 0.051692636 0.119305391 0.341765642 0.337670067 0.052582446 0.301876567 0.841280948 0.084649697 0.053564467 0.714898890 0.703913591
# Graph Descriptor
# 98
# 2
# 0 0 
# 6
# 0 3 0
# 0 13 0
# 0 0 1
# 0 2 1
# 1 4 1
# 1 22 1

Viewer

98_2_193530 Dupes Run TOTOPOL

CIF file