Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_212_1_311_bgbmin.cif
# energy = 1.619595
#FD = 24.14 T-atoms/1000 Angstroms^3

_cell_length_a           9.9803
_cell_length_b           9.9803
_cell_length_c           9.9803
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 43 3 2'
_symmetry_Int_Tables_number 212

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.23595 0.46017 -0.03574
O O_11_1 0.04657 0.13818 -0.13818
O O_11_2 0.12500 0.36754 -0.11754
O O_11_3 0.12500 0.53094 -0.28094

_iza_sc_Energy_eV_TO2 = 1.619595

_iza_sc_FrameworkDensity = 24.142197

_iza_sc_avgTD10 = 1267.000

loop_
_iza_sc_CoordinationSequence
1 4 10 20 40 76 116 158 220 280 342 436 516 598 724 824

loop_
_iza_sc_VertexSymbols
4.4.6_{2}.6_{2}.6_{2}.6_{2}

#MMJT_TO_anneal_parms 9 9.980328004 0.235950077 0.460168058 -0.035739537 0.046569387 0.138184596 -0.138184537 -0.117542169 -0.280942545 1.619595413
# Graph Descriptor
# 212
# 1
# 0 
# 3
# 0 29 0
# 0 36 0
# 0 48 0

Viewer

212_1_311 Dupes Run TOTOPOL

CIF file