Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_151a_1_1030_bgbmin.cif
# energy = 0.029565
#FD = 24.02 T-atoms/1000 Angstroms^3

_cell_length_a           5.0830
_cell_length_b           5.0830
_cell_length_c           5.5817
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P 31 1 2'
_symmetry_Int_Tables_number 151

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.50000 0.50000 0.33333
O O_11_1 0.41984 0.20992 0.50000
O O_11_2 0.20992 0.41984 0.16667

_iza_sc_Energy_eV_TO2 = 0.029565

_iza_sc_FrameworkDensity = 24.020738

_iza_sc_avgTD10 = 1231.000

loop_
_iza_sc_CoordinationSequence
1 4 12 30 52 80 116 156 204 258 318 384 458 536 622 714

loop_
_iza_sc_VertexSymbols
6.6.6_{2}.6_{2}.8_{7}.8_{7}

#MMJT_TO_anneal_parms 5 5.082978547 5.581715840 0.500000011 0.209922044 0.419841518 0.029565294
# Graph Descriptor
# 151
# 1
# 1 
# 2
# 0 5 0
# 0 7 0

Viewer

151a_1_1030 Dupes Run TOTOPOL

CIF file