Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_615279_bgbmin.cif
# energy = 0.868119
#FD = 24.99 T-atoms/1000 Angstroms^3

_cell_length_a           6.7241
_cell_length_b           6.7241
_cell_length_c           21.2383
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 41 2 2'
_symmetry_Int_Tables_number 98

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.41399 0.79328 0.05324
O O_11_1 0.50000 1.00000 0.02425
O O_11_2 0.50000 0.75000 0.12500
O O_11_3 0.37612 0.62388 0.00000
O O_12_1 0.19964 0.80245 0.06451
Si Si2 0.07394 0.75000 0.12500
O O_22_1 0.00000 1.00000 0.12500

_iza_sc_Energy_eV_TO2 = 0.868119

_iza_sc_FrameworkDensity = 24.993271

_iza_sc_avgTD10 = 1279.667

loop_
_iza_sc_CoordinationSequence
1 4 10 24 45 77 112 160 216 283 359 446 539 634 743 851 
1 4 10 24 44 74 112 158 208 276 346 430 518 628 732 840

loop_
_iza_sc_VertexSymbols
3.6.6.7.7.8
3.7.6.6.7.7

#MMJT_TO_anneal_parms 13 6.724105657 21.238267220 0.413990886 0.793279335 0.053240414 0.073939561 0.024252852 0.499999448 0.623875138 0.199644026 0.802445511 0.064507435 0.124999952 0.868118678
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 8 0
# 0 14 0
# 0 22 0
# 0 0 1
# 1 4 1

Viewer

98_2_615279 Dupes Run TOTOPOL

CIF file