Viewer

CIF file

# This CIF file was created by TO_anneal version 1.009

data_98_2_599470_bgbmin.cif
# energy = 0.921299
#FD = 31.18 T-atoms/1000 Angstroms^3

_cell_length_a           7.7500
_cell_length_b           7.7500
_cell_length_c           12.8148
_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 0.15982 0.40810 0.06047
O O_11_1 0.00000 0.50000 0.00000
O O_11_2 0.07910 0.25000 0.12500
O O_11_3 0.32356 0.32356 0.00000
O O_12_1 0.23265 0.56244 0.12500
Si Si2 0.32409 0.75000 0.12500
O O_22_1 0.25114 0.74886 0.00000

_iza_sc_Energy_eV_TO2 = 0.921299

_iza_sc_FrameworkDensity = 31.181414

_iza_sc_avgTD10 = 1680.333

loop_
_iza_sc_CoordinationSequence
1 4 12 28 55 100 153 217 285 367 459 556 663 782 903 1042 
1 4 12 30 60 100 154 216 284 364 454 544 666 766 894 1048

loop_
_iza_sc_VertexSymbols
5.6.5.7.6.6
5.7.6.6.6.6

#MMJT_TO_anneal_parms 13 7.749997245 12.814815020 0.159823526 0.408103664 0.060472632 0.324089986 0.000002686 0.079098734 0.323564866 0.232650365 0.562439282 0.124996222 0.748855639 0.921298501
# Graph Descriptor
# 98
# 2
# 0 8 
# 5
# 0 4 0
# 0 13 0
# 0 15 0
# 0 0 1
# 1 22 1

Viewer

98_2_599470 Dupes Run TOTOPOL

CIF file