Viewer

CIF file

# This CIF file was created by TO_anneal version 1.007

data_208_1_100_bgbmin.cif
# energy = 2.088601
#FD = 26.64 T-atoms/1000 Angstroms^3

_cell_length_a           9.6582
_cell_length_b           9.6582
_cell_length_c           9.6582
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 42 3 2'
_symmetry_Int_Tables_number 208

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.36496 0.40069 0.06540
O O_11_1 0.36859 0.00000 0.00000
O O_11_2 0.50000 0.36967 0.00000
O O_11_3 0.25000 0.41684 -0.08316
O O_11_4 0.35663 0.25000 0.14337

_iza_sc_Energy_eV_TO2 = 2.088601

_iza_sc_FrameworkDensity = 26.639449

_iza_sc_avgTD10 = 1290.000

loop_
_iza_sc_CoordinationSequence
1 4 10 21 43 71 117 155 226 285 357 458 546 636 770 855

loop_
_iza_sc_VertexSymbols
4.6_{2}.4.9_{7}.6_{2}.9_{2}

#MMJT_TO_anneal_parms 8 9.658180929 0.364961264 0.400693680 0.065401383 0.368591883 0.369672811 -0.083156732 0.143367358 2.088601474
# Graph Descriptor
# 208
# 1
# 0 
# 4
# 0 4 0
# 0 6 0
# 0 25 0
# 0 34 0

Viewer

208_1_100 Dupes Run TOTOPOL

CIF file