Viewer

CIF file

# This CIF file was created by the TO_anneal program

data_191_4_5828p_bgbmin.cif
# energy = 0.005991
#FD = 16.39 T-atoms/1000 Angstroms^3

_cell_length_a           18.3555
_cell_length_b           18.3555
_cell_length_c           17.5607
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_Int_Tables_number 191

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.35166 0.09464 0.08548
O O_11_1 0.38590 0.09571 0.00000
O O_11_2 0.31198 0.15599 0.08868
O O_11_3 0.27972 0.00000 0.10750
O O_12_1 0.42836 0.12753 0.14581
Si Si2 0.46429 0.09629 0.21506
O O_22_1 0.55106 0.10213 0.18771
O O_22_2 0.39641 0.00000 0.23745
O O_23_1 0.48215 0.15693 0.28796
Si Si3 0.50069 0.16885 0.37860
O O_33_1 0.57321 0.14641 0.40000
O O_33_2 0.53150 0.26575 0.40143
O O_34_1 0.41516 0.10687 0.42458
Si Si4 0.35938 0.09511 0.50000
O O_44_1 0.27842 0.00000 0.50000
O O_44_2 0.32834 0.16417 0.50000

_iza_sc_Energy_eV_TO2 = 0.005991

_iza_sc_FrameworkDensity = 16.393623

_iza_sc_avgTD10 = 716.286

loop_
_iza_sc_CoordinationSequence
1 4 9 17 29 45 64 86 113 146 184 225 269 315 361 408 
1 4 9 17 28 43 64 88 115 149 187 223 259 302 354 412 
1 4 10 19 30 45 66 94 126 157 186 215 250 295 352 418 
1 4 10 21 35 51 70 91 117 148 184 225 267 311 355 400

loop_
_iza_sc_VertexSymbols
4.4.4.6.8.12
4.4.4.6.6.8
4.4.6.6.6.6
4.6.4.6.6.12

#MMJT_TO_anneal_parms 38 18.355474088 17.560726973 0.351659087 0.094640527 0.085484213 0.464292397 0.096292183 0.215056963 0.500686129 0.168852641 0.378597268 0.359376706 0.095110224 0.385899298 0.095709780 0.155992267 0.088677571 0.279719840 0.107503620 0.428364998 0.127530901 0.145809980 0.102126095 0.187710787 0.396412849 0.237454735 0.482147716 0.156928627 0.287960145 0.146414997 0.400003262 0.265748489 0.401425182 0.415159178 0.106865243 0.424580812 0.278423000 0.164171423 0.005990504
# Graph Descriptor
# 191
# 4
# 0 0 0 15 
# 12
# 0 33 0
# 0 47 0
# 0 49 0
# 0 0 1
# 1 46 1
# 1 49 1
# 1 0 2
# 2 46 2
# 2 47 2
# 2 0 3
# 3 12 3
# 3 24 3

Viewer

191_4_5828p Dupes Run TOTOPOL

CIF file