Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_575102_bgbmin.cif
# energy = 0.393760
#FD = 27.73 T-atoms/1000 Angstroms^3

_cell_length_a           5.2306
_cell_length_b           5.2306
_cell_length_c           31.6376
_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 0.08888 0.74947 0.03181
O O_11_1 0.00000 0.50000 0.05700
O O_11_2 0.16087 0.16087 0.00000
O O_11_3 0.31898 0.68102 0.00000
O O_12_1 0.24202 0.93508 0.06866
Si Si2 0.50000 1.00000 0.09607
O O_22_1 0.43836 0.25000 0.12500

_iza_sc_Energy_eV_TO2 = 0.393760

_iza_sc_FrameworkDensity = 27.726909

_iza_sc_avgTD10 = 1456.000

loop_
_iza_sc_CoordinationSequence
1 4 11 27 53 93 127 172 245 318 377 466 588 689 771 900 
1 4 12 32 56 93 140 202 246 312 414 503 566 682 822 936

loop_
_iza_sc_VertexSymbols
4.7_{2}.5.7.5.7
5.7_{4}.7_{2}.7_{2}.7_{2}.7_{2}

#MMJT_TO_anneal_parms 13 5.230621868 31.637571436 0.088880949 0.749470721 0.031808239 0.096071786 0.057002513 0.160867231 0.681020292 0.242024523 0.935075658 0.068658047 0.438364448 0.393760002
# Graph Descriptor
# 98
# 2
# 0 6 
# 5
# 0 4 0
# 0 18 0
# 0 22 0
# 0 0 1
# 1 11 1

Viewer

98_2_575102 Dupes Run TOTOPOL

CIF file