Viewer

CIF file

# This CIF file was created by the TO_anneal program

data_225_5_1992p_bgbmin.cif
# energy = 0.245770
#FD = 18.48 T-atoms/1000 Angstroms^3

_cell_length_a           37.3112
_cell_length_b           37.3112
_cell_length_c           37.3112
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M   'F m -3 m'
_symmetry_Int_Tables_number 225

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.33382 0.10458 0.04324
O O_11_1 0.33781, 0.09445, 0.00000
O O_11_2 0.36212, 0.13788, 0.05275
O O_11_3 0.34253, 0.06932, 0.06932
O O_12_1 0.29150, 0.11620, 0.04977
Si Si2 0.25389 0.09522 0.04040
O O_22_1 0.25645, 0.08644, 0.00000
O O_22_2 0.25608, 0.05675, 0.05675
O O_23_1 0.21280, 0.11069, 0.04772
Si Si3 0.20077 0.13857 0.07826
O O_33_1 0.16580, 0.16580, 0.06937
O O_33_2 0.19661, 0.11644, 0.11644
O O_34_1 0.23837, 0.15911, 0.07457
Si Si4 0.24787 0.19961 0.06649
O O_44_1 0.28972, 0.21028, 0.05808
O O_44_2 0.21987, 0.21987, 0.03986
O O_45_1 0.23741, 0.21101, 0.10632
Si Si5 0.24791 0.19851 0.14645
O O_55_1 0.28754, 0.21246, 0.15459
O O_55_2 0.22012, 0.22012, 0.17164
O O_55_3 0.24554, 0.15593, 0.15593

_iza_sc_Energy_eV_TO2 = 0.245770

_iza_sc_FrameworkDensity = 18.482194

_iza_sc_avgTD10 = 692.000

loop_
_iza_sc_CoordinationSequence
1 4 9 17 30 49 73 102 134 167 204 245 290 340 396 458 
1 4 9 19 34 51 73 98 125 158 194 233 278 332 395 465 
1 4 10 19 31 48 69 94 122 154 194 241 295 349 398 446 
1 4 8 15 26 38 53 74 104 141 179 219 262 310 361 410 
1 4 9 15 21 28 38 54 78 112 155 203 252 297 340 382

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.8
4.4.4.8.8.8
4.4.6.8.6.8
4.4.4.6.4.8
4.6.4.6.4.6
# Graph Descriptor
# 225
# 5
# 0 0 0 0 0 
# 16
# 0 54 0
# 0 75 0
# 0 89 0
# 0 0 1
# 1 54 1
# 1 89 1
# 1 0 2
# 2 76 2
# 2 89 2
# 2 0 3
# 3 75 3
# 3 76 3
# 3 0 4
# 4 75 4
# 4 76 4
# 4 89 4

Viewer

225_5_1992p Dupes Run TOTOPOL

CIF file