Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_199_1_80_bgbmin.cif
# energy = 1.685357
#FD = 21.59 T-atoms/1000 Angstroms^3

_cell_length_a           10.3588
_cell_length_b           10.3588
_cell_length_c           10.3588
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 21 3'
_symmetry_Int_Tables_number 199

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35799 0.24241 0.03844
O O_11_1 0.50000 0.25000 0.10831
O O_11_2 0.25000 0.35406 0.00000
O O_11_3 0.11137 0.28677 0.11137

_iza_sc_Energy_eV_TO2 = 1.685357

_iza_sc_FrameworkDensity = 21.591394

_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 10.358817649 0.357986963 0.242413709 0.038437367 0.108306928 0.354056767 0.111369025 0.286773164 0.111368992 1.685357212
# Graph Descriptor
# 199
# 1
# 0 
# 3
# 0 6 0
# 0 9 0
# 0 29 0

Viewer

199_1_80 Dupes Run TOTOPOL

CIF file