Viewer

CIF file

# This CIF file was created by TO_anneal version 1.006

data_139_2_35_bgbmin.cif
# energy = 0.093040
#FD = 20.59 T-atoms/1000 Angstroms^3

_cell_length_a           15.2541
_cell_length_b           15.2541
_cell_length_c           13.3609
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'I 4/m m m'
_symmetry_Int_Tables_number 139

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.12105 0.40365 0.11606
O O_11_1 0.09376 0.39009 0.00000
O O_11_2 0.08604 0.50000 0.15539
O O_12_1 0.22503 0.40637 0.12505
O O_12_2 0.08925 0.31853 0.18101
Si Si2 0.26236 0.40978 0.23812
O O_22_1 0.31811 0.50000 0.24998
O O_22_2 0.32505 0.32505 0.25000

_iza_sc_Energy_eV_TO2 = 0.093040

_iza_sc_FrameworkDensity = 20.586005

_iza_sc_avgTD10 = 830.000

loop_
_iza_sc_CoordinationSequence
1 4 9 18 34 57 81 102 128 167 219 276 320 349 392 469 
1 4 10 21 35 52 77 108 142 178 212 250 304 369 431 487

loop_
_iza_sc_VertexSymbols
4.4.4.8_{3}.8.8_{2}
4.6_{2}.4.8.6_{2}.8_{2}

#MMJT_TO_anneal_parms 22 15.254072706 13.360917329 0.121045245 0.403649071 0.116057601 0.262358656 0.409782708 0.238123624 0.093760721 0.390089218 0.086038335 0.155393933 0.225028738 0.406366741 0.125051295 0.089245456 0.318526305 0.181008735 0.318112170 0.249982527 0.325054014 0.249999038 0.093040492
# Graph Descriptor
# 139
# 2
# 0 0 
# 6
# 0 27 0
# 0 39 0
# 0 0 1
# 0 22 1
# 1 39 1
# 1 44 1

Viewer

139_2_35 Dupes Run TOTOPOL

CIF file