Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_154_2_19887_bgbmin.cif
# energy = 0.533313
#FD = 22.51 T-atoms/1000 Angstroms^3

_cell_length_a           6.7223
_cell_length_b           6.7223
_cell_length_c           13.6241
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 32 2 1'
_symmetry_Int_Tables_number 154

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.30754 0.22977 0.11092
O O_11_1 0.20760 0.20760 0.00000
O O_11_2 0.30025 1.00000 0.16667
O O_12_1 0.49975 0.50001 0.13643
O O_12_2 0.11479 0.23041 0.16655
Si Si2 0.69196 0.77024 0.11088
O O_22_1 0.79239 0.79239 0.00000
O O_22_2 0.69922 1.00000 0.16667

_iza_sc_Energy_eV_TO2 = 0.533313

_iza_sc_FrameworkDensity = 22.506661

_iza_sc_avgTD10 = 1065.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677 
1 4 10 21 41 64 95 137 177 227 288 352 427 510 594 677

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.8.6_{2}.8
4.4.6_{2}.8.6_{2}.8

#MMJT_TO_anneal_parms 18 6.722265737 13.624111430 0.307540180 0.229768515 0.110922330 0.691964976 0.770241208 0.110883034 0.207596411 0.300250634 0.499745017 0.500005540 0.136433842 0.114793648 0.230407128 0.166549619 0.792394693 0.699220886 0.533313240
# Graph Descriptor
# 154
# 2
# 0 0 
# 6
# 0 9 0
# 0 18 0
# 0 0 1
# 0 19 1
# 1 9 1
# 1 23 1

Viewer

154_2_19887 Dupes Run TOTOPOL

CIF file