Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_102_2_732_bgbmin.cif
# energy = 0.967375
#FD = 30.23 T-atoms/1000 Angstroms^3

_cell_length_a           8.9845
_cell_length_b           8.9845
_cell_length_c           6.5569
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 n m'
_symmetry_Int_Tables_number 102

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.00049 0.23615 0.00000
O O_11_1 0.33026 0.33026 0.42878
O O_11_2 0.11042 0.11042 0.00004
O O_12_1 0.09528 0.40657 0.00973
O O_12_2 0.27768 0.49225 0.74968
Si Si2 0.26690 0.49644 0.00000
O O_22_1 0.15977 0.15977 0.59197
O O_22_2 0.38144 0.38144 0.06948

_iza_sc_Energy_eV_TO2 = 0.967375

_iza_sc_FrameworkDensity = 30.229379

_iza_sc_avgTD10 = 556.000

loop_
_iza_sc_CoordinationSequence
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331 
1 4 8 13 21 34 52 71 90 115 147 178 207 243 287 331

loop_
_iza_sc_VertexSymbols
4.4.4.12.4.12_{2}
4.4.4.12.4.12_{2}

#MMJT_TO_anneal_parms 21 8.984530028 6.556922112 0.000489325 0.236154249 0.266903837 0.496443183 0.000003707 0.330257928 0.428784625 0.110424383 0.000042729 0.095281151 0.406569897 0.009727824 0.277678091 0.492245388 0.749679447 0.159769626 0.591965083 0.381439896 0.069478199 0.967374745
# Graph Descriptor
# 102
# 2
# 0 0 
# 6
# 0 28 0
# 0 34 0
# 0 0 1
# 0 18 1
# 1 31 1
# 1 34 1

Viewer

102_2_732 Dupes Run TOTOPOL

CIF file